Peak 6002 from nnoeabs.peaks (8.27, 8.27, 122.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 4 + H HIS 4 OK 100 100 - 100 Peak 6003 from nnoeabs.peaks (4.64, 8.27, 122.68 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * HA HIS 3 + H HIS 4 OK 100 100 - 100 - 3.6=100 HA SER 46 - H HIS 4 lone 4 95 - 4 - 7/4.3=1, 12/4.3=1 HA ASP 85 - H HIS 4 lone 2 89 - 2 - Peak 6004 from nnoeabs.peaks (3.18, 8.27, 122.68 ppm; 6.05 A): 1 out of 6 assignments used, quality = 1.00: * HB2 HIS 3 + H HIS 4 OK 100 100 - 100 - 4.3=100 HD3 ARG 63 - H HIS 4 OK 25 96 - 27 - 3/3.6=7, 1.8/6005=7...(5) HD2 ARG 66 - H HIS 4 OK 19 97 - 19 - 3.7/6008=5, 1.8/2264=3...(8) HD3 ARG 31 - H HIS 4 lone 7 99 - 7 - 3/3.6=1 HD3 ARG 65 - H HIS 4 lone 7 97 - 7 - 3.4/6009=1 HD2 ARG 31 - H HIS 4 lone 6 92 - 7 - 3/3.6=1 Peak 6005 from nnoeabs.peaks (3.10, 8.27, 122.68 ppm; 6.50 A): 1 out of 4 assignments used, quality = 1.00: * HB3 HIS 3 + H HIS 4 OK 100 100 - 100 - 4.3=100 HD2 ARG 63 - H HIS 4 OK 26 90 - 28 - 4/3.6=8, 1.8/6004=7...(5) HB3 TYR 60 - H HIS 4 lone 8 100 - 8 - 4/3.6=2, 9/4.3=1 HB3 PHE 74 - H HIS 4 lone 3 57 - 5 - Peak 6007 from nnoeabs.peaks (4.78, 8.27, 122.68 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: * HA HIS 4 + H HIS 4 OK 100 100 - 100 - 3.0=100 HA LEU 29 - H HIS 4 lone 2 65 - 3 - HA THR 70 - H HIS 4 lone 1 89 - 1 - HB THR 70 - H HIS 4 lone 1 98 - 1 - Peak 6008 from nnoeabs.peaks (1.87, 8.27, 122.68 ppm; 4.26 A): 1 out of 10 assignments used, quality = 1.00: * HB2 HIS 4 + H HIS 4 OK 100 100 - 100 - 4.0=100 HB3 ARG 66 - H HIS 4 OK 13 100 - 12 - 2228=2, 3.7/6004=2...(5) HB2 LEU 29 - H HIS 4 lone 4 78 - 4 - HG LEU 29 - H HIS 4 lone 3 73 - 4 - HB VAL 67 - H HIS 4 lone 3 60 - 5 - HB3 LYS 84 - H HIS 4 lone 2 100 - 2 - HB3 GLU 64 - H HIS 4 lone 2 93 - 2 - HB3 PRO 11 - H HIS 4 lone 2 83 - 2 - HB3 GLU 72 - H HIS 4 lone 1 99 - 1 - HB2 GLN 71 - H HIS 4 lone 1 97 - 1 - Peak 6009 from nnoeabs.peaks (1.98, 8.27, 122.68 ppm; 4.83 A): 1 out of 16 assignments used, quality = 1.00: * HB3 HIS 4 + H HIS 4 OK 100 100 - 100 - 4.0=100 HB3 ARG 63 - H HIS 4 OK 11 100 - 11 - 3.8/6005=3, 3.8/6004=3...(4) HB2 ARG 63 - H HIS 4 OK 11 100 - 11 - 3.8/6005=3, 3.8/6004=3...(4) HB2 ARG 65 - H HIS 4 lone 3 71 - 5 - 4.3/6907=1 HB2 LEU 20 - H HIS 4 lone 2 83 - 3 - HB2 LYS 21 - H HIS 4 lone 2 100 - 2 - HB ILE 19 - H HIS 4 lone 2 100 - 2 - HG12 ILE 19 - H HIS 4 lone 2 99 - 2 - HB2 GLU 13 - H HIS 4 lone 2 100 - 2 - HB2 GLU 75 - H HIS 4 lone 2 100 - 2 - HG2 GLU 75 - H HIS 4 lone 2 96 - 2 - HG2 GLU 13 - H HIS 4 lone 2 99 - 2 - HG3 PRO 11 - H HIS 4 lone 2 63 - 2 - HB2 GLU 14 - H HIS 4 lone 2 92 - 2 - HG3 PRO 43 - H HIS 4 lone 1 81 - 2 - HB3 GLU 14 - H HIS 4 lone 1 57 - 2 - Peak 6010 from nnoeabs.peaks (8.55, 8.55, 121.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 12 + H ASN 12 OK 100 100 - 100 Peak 6011 from nnoeabs.peaks (4.42, 8.55, 121.77 ppm; 3.19 A): 1 out of 1 assignment used, quality = 0.76: * HA PRO 11 + H ASN 12 OK 76 100 - 76 - 3.5=72, 8963/7270=6...(5) Peak 6012 from nnoeabs.peaks (2.25, 8.55, 121.77 ppm; 4.39 A): 1 out of 8 assignments used, quality = 1.00: * HB2 PRO 11 + H ASN 12 OK 100 100 - 100 - 4.3=100 HG2 GLN 71 - H ASN 12 OK 25 92 - 27 - 41/3.5=9, 48=6, 50/4.3=6...(6) HB VAL 78 - H ASN 12 OK 11 85 - 13 - 34/3.5=4, 50/4.3=4, 48=2 HG2 GLU 56 - H ASN 12 lone 8 100 - 8 - 34/3.5=2, 50/4.3=2 HG3 GLU 49 - H ASN 12 lone 7 78 - 8 - 34/3.5=2, 50/4.3=2, 3.0/6014=1 HB3 MET 42 - H ASN 12 lone 4 65 - 6 - 50/4.3=2, 34/3.5=1 HB2 ARG 16 - H ASN 12 lone 4 73 - 5 - 50/4.3=1, 34/3.5=1 HB VAL 50 - H ASN 12 lone 3 68 - 4 - 50/4.3=1 Peak 6013 from nnoeabs.peaks (1.89, 8.55, 121.77 ppm; 4.69 A): 2 out of 12 assignments used, quality = 1.00: * HB3 PRO 11 + H ASN 12 OK 100 100 - 100 - 4.3=100 HB ILE 33 + H ASN 12 OK 50 97 - 52 - 3.0/7251=15, 2.1/7694=11...(10) HB VAL 67 - H ASN 12 OK 35 98 - 35 - 8569/3.0=10, ~8571=7...(8) HB3 ARG 66 - H ASN 12 OK 26 76 - 34 - 3.0/6018=7, 2221/3.0=5...(9) HB2 GLN 71 - H ASN 12 OK 23 97 - 24 - 2365/4.3=6, 35/3.5=6...(6) QE MET 42 - H ASN 12 lone 9 87 - 10 - 1468/4.3=2, 35/3.5=2 HB2 MET 59 - H ASN 12 lone 8 97 - 8 - 7276/7270=1, 35/3.5=1 HB3 LYS 84 - H ASN 12 lone 8 89 - 9 - 35/3.5=2, 1.8/6014=1 HB2 PRO 43 - H ASN 12 lone 7 85 - 8 - 35/3.5=2, 2.3/6015=2, 43/4.3=1 HB2 ARG 25 - H ASN 12 lone 5 60 - 8 - 2.9/6014=2, 35/3.5=2, 2.9/6014=2 HB3 GLU 72 - H ASN 12 lone 4 93 - 4 - HB2 HIS 4 - H ASN 12 lone 2 83 - 3 - Peak 6014 from nnoeabs.peaks (1.78, 8.55, 121.77 ppm; 6.50 A): 9 out of 10 assignments used, quality = 0.95: * HG2 PRO 11 + H ASN 12 OK 59 100 - 59 - 3.8/6011=50, 1.8/6015=10 HB2 ARG 66 + H ASN 12 OK 53 99 - 53 - 3.0/6018=9, 2212/3.0=9...(12) HG3 ARG 25 + H ASN 12 OK 24 92 - 26 - 57/3.5=10, 52/4.3=7...(4) HG2 ARG 25 + H ASN 12 OK 22 87 - 25 - 57/3.5=9, 52/4.3=6...(4) HB3 GLU 49 + H ASN 12 OK 21 100 - 21 - 1606/4.3=5, 36/3.5=5...(4) HB2 LYS 84 + H ASN 12 OK 18 98 - 18 - 52/4.3=4, 36/3.5=3...(4) HB2 ARG 31 + H ASN 12 OK 13 100 - 13 - 52/4.3=3, 36/3.5=2, 44/4.3=2 HB3 ARG 31 + H ASN 12 OK 13 100 - 13 - 52/4.3=3, 36/3.5=2, 44/4.3=2 HB3 LYS 21 + H ASN 12 OK 12 96 - 12 - 7786/1107=2, 52/4.3=1...(4) QE MET 76 - H ASN 12 lone 8 100 - 8 - 52/4.3=1, 36/3.5=1 Peak 6015 from nnoeabs.peaks (1.95, 8.55, 121.77 ppm; 5.18 A): 9 out of 16 assignments used, quality = 0.90: * HG3 PRO 11 + H ASN 12 OK 50 100 - 50 - 3.8/6011=43, 1.8/6014=6 HG2 GLU 13 + H ASN 12 OK 33 83 - 40 - 120/4.5=25, ~7252=5...(6) HB VAL 69 + H ASN 12 OK 32 99 - 32 - 3.0/2310=6, 2.1/2322=6...(9) HB VAL 81 + H ASN 12 OK 15 92 - 16 - 53/4.3=4, 37/3.5=3...(5) QE MET 82 + H ASN 12 OK 14 71 - 19 - 2792/3.0=5, 5.4/6018=3...(4) HG3 PRO 43 + H ASN 12 OK 13 99 - 14 - 53/4.3=4, 37/3.5=3...(5) HG2 GLU 75 + H ASN 12 OK 11 90 - 13 - 53/4.3=3, 37/3.5=3, 45/4.3=2 HB3 ARG 36 + H ASN 12 OK 11 76 - 14 - 3.9/6442=6, 4.6/6459=4 HB3 LYS 80 + H ASN 12 OK 11 100 - 11 - 53/4.3=2, 2316=1...(4) QE MET 59 - H ASN 12 lone 9 96 - 9 - 1942/4.3=2, 1940/5.7=1, 37/3.5=1 HB2 GLU 75 - H ASN 12 poor 9 73 - 12 - 53/4.3=3, 37/3.5=3, 45/4.3=2 HB2 ARG 65 - H ASN 12 lone 8 100 - 8 - 53/4.3=2, 37/3.5=1, 45/4.3=1 HB2 ARG 25 - H ASN 12 poor 8 63 - 13 - 53/4.3=3, 37/3.5=2...(5) HB2 GLU 56 - H ASN 12 poor 8 65 - 11 - 1846/4.3=3, 3.0/6012=2...(4) HB3 ARG 63 - H ASN 12 poor 6 60 - 11 - 106/4.5=3, ~7252=2...(4) HB3 HIS 4 - H ASN 12 lone 2 63 - 4 - Peak 6018 from nnoeabs.peaks (4.58, 8.55, 121.77 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 12 + H ASN 12 OK 100 100 - 100 - 3.0=100 HA ARG 66 - H ASN 12 OK 28 100 - 28 - 83/4.0=5, 90/4.0=3...(11) HA MET 82 - H ASN 12 OK 18 100 - 18 - 6039/4.5=4, 83/4.0=3...(7) Peak 6019 from nnoeabs.peaks (3.36, 8.55, 121.77 ppm; 4.69 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 12 + H ASN 12 OK 100 100 - 100 - 4.0=100 HD3 ARG 66 - H ASN 12 OK 24 81 - 30 - 75/3.0=6, 5.5/6018=4...(11) HB3 CYS 54 - H ASN 12 OK 13 98 - 13 - 75/3.0=3, 6040/4.5=2...(5) Peak 6020 from nnoeabs.peaks (3.01, 8.55, 121.77 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 12 + H ASN 12 OK 100 100 - 100 - 4.0=100 HB2 ASN 28 - H ASN 12 OK 39 97 - 40 - 76/3.0=10, 85/4.0=9...(8) HB2 TYR 60 - H ASN 12 OK 11 100 - 11 - 76/3.0=3, 85/4.0=2...(5) HE3 LYS 26 - H ASN 12 lone 1 60 - 2 - Peak 6023 from nnoeabs.peaks (8.66, 8.55, 121.77 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 13 + H ASN 12 OK 100 100 - 100 - 4.5=100 Peak 6025 from nnoeabs.peaks (6.80, 6.80, 110.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 12 + HD21 ASN 12 OK 100 100 - 100 Peak 6028 from nnoeabs.peaks (3.36, 6.80, 110.69 ppm; 4.60 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 12 + HD21 ASN 12 OK 100 100 - 100 - 3.5=100 HD3 ARG 66 - HD21 ASN 12 OK 12 81 - 15 - 75/4.4=5, 6034/1.7=4...(4) HB3 CYS 54 - HD21 ASN 12 OK 11 98 - 11 - 6034/1.7=4, 75/4.4=2...(4) Peak 6029 from nnoeabs.peaks (3.01, 6.80, 110.69 ppm; 4.33 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 12 + HD21 ASN 12 OK 100 100 - 100 - 3.5=100 HB2 ASN 28 - HD21 ASN 12 OK 39 97 - 41 - 85/3.5=10, 6035/1.7=10...(9) HB2 TYR 60 - HD21 ASN 12 OK 12 100 - 12 - 6035/1.7=4, 85/3.5=2...(4) HE3 LYS 26 - HD21 ASN 12 lone 2 60 - 3 - 6035/1.7=1 Peak 6030 from nnoeabs.peaks (7.61, 6.80, 110.69 ppm; 2.73 A): 1 out of 4 assignments used, quality = 1.00: * HD22 ASN 12 + HD21 ASN 12 OK 100 100 - 100 - 1.7=100 HE22 GLN 83 - HD21 ASN 12 lone 6 95 - 6 - 7201=2 H MET 27 - HD21 ASN 12 lone 2 97 - 2 - H MET 59 - HD21 ASN 12 lone 2 100 - 2 - Peak 6031 from nnoeabs.peaks (7.61, 7.61, 110.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 12 + HD22 ASN 12 OK 100 100 - 100 Peak 6033 from nnoeabs.peaks (4.58, 7.61, 110.69 ppm; 6.07 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 12 + HD22 ASN 12 OK 100 100 - 100 - 4.4=100 HA ARG 66 - HD22 ASN 12 OK 25 100 - 25 - 83/3.5=8, 6018/5.7=6...(4) HA MET 82 - HD22 ASN 12 OK 17 100 - 17 - 83/3.5=5, 6018/5.7=4, 90/3.5=4 Peak 6034 from nnoeabs.peaks (3.36, 7.61, 110.69 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 12 + HD22 ASN 12 OK 100 100 - 100 - 3.5=100 HD3 ARG 66 - HD22 ASN 12 OK 12 81 - 15 - 75/4.4=4, 6028/1.7=3...(5) HB3 CYS 54 - HD22 ASN 12 OK 10 98 - 10 - 6028/1.7=3, 75/4.4=2...(4) Peak 6035 from nnoeabs.peaks (3.01, 7.61, 110.69 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 12 + HD22 ASN 12 OK 100 100 - 100 - 3.5=100 HB2 ASN 28 - HD22 ASN 12 OK 37 97 - 39 - 85/3.5=9, 6029/1.7=9...(8) HB2 TYR 60 - HD22 ASN 12 OK 15 100 - 15 - 6029/1.7=3, 4.0/6790=3...(6) HE3 LYS 26 - HD22 ASN 12 lone 4 60 - 6 - 5.0/726=1, 5.0/714=1 Peak 6036 from nnoeabs.peaks (6.80, 7.61, 110.69 ppm; 2.68 A): 1 out of 4 assignments used, quality = 1.00: * HD21 ASN 12 + HD22 ASN 12 OK 100 100 - 100 - 1.7=100 HD21 ASN 28 - HD22 ASN 12 poor 7 60 - 12 - 3.5/6035=3, 7193=2...(5) HE21 GLN 83 - HD22 ASN 12 lone 6 100 - 5 - 7193=2 HD2 HIS 68 - HD22 ASN 12 lone 1 100 - 1 - Peak 6037 from nnoeabs.peaks (8.66, 8.66, 119.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 13 + H GLU 13 OK 100 100 - 100 Peak 6038 from nnoeabs.peaks (8.55, 8.66, 119.64 ppm; 5.41 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 12 + H GLU 13 OK 100 100 - 100 - 4.5=100 H VAL 69 - H GLU 13 OK 34 99 - 34 - 8628/4.3=11, 73/3.6=9...(6) H LEU 35 - H GLU 13 lone 9 99 - 9 - 73/3.6=3, 82/4.3=2, 89/4.3=1 Peak 6039 from nnoeabs.peaks (4.58, 8.66, 119.64 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 12 + H GLU 13 OK 100 100 - 100 - 3.6=100 HA MET 82 - H GLU 13 OK 21 100 - 21 - 3.0/113=5, 2759/4.0=3...(10) HA ARG 66 - H GLU 13 OK 11 100 - 11 - 83/4.3=3, 6018/4.5=3...(4) Peak 6040 from nnoeabs.peaks (3.36, 8.66, 119.64 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.82: * HB2 ASN 12 + H GLU 13 OK 82 100 - 82 - 4.3=63, 3.0/79=29...(6) HD3 ARG 66 - H GLU 13 lone 8 81 - 10 - 75/3.6=4, 6019/4.5=3...(4) HB3 CYS 54 - H GLU 13 lone 7 98 - 7 - 75/3.6=2, 6019/4.5=1, 91/4.3=1 Peak 6041 from nnoeabs.peaks (3.01, 8.66, 119.64 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.96: * HB3 ASN 12 + H GLU 13 OK 96 100 - 96 - 4.3=90, 1.8/88=41...(5) HB2 ASN 28 - H GLU 13 OK 31 97 - 32 - 95=11, 76/3.6=9...(4) HB2 TYR 60 - H GLU 13 lone 7 100 - 7 - 76/3.6=2, 85/4.3=2, 6020/4.5=2 HE3 LYS 26 - H GLU 13 lone 1 60 - 2 - Peak 6044 from nnoeabs.peaks (3.56, 8.66, 119.64 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 13 + H GLU 13 OK 100 100 - 100 - 2.9=100 HA VAL 53 - H GLU 13 OK 33 100 - 33 - 114/4.0=5, 128/5.0=5...(9) Peak 6045 from nnoeabs.peaks (1.98, 8.66, 119.64 ppm; 3.30 A): 3 out of 15 assignments used, quality = 0.94: * HB2 GLU 13 + H GLU 13 OK 80 100 - 80 - 4.0=55, 3.0/120=16...(12) HG2 GLU 13 + H GLU 13 OK 56 97 - 58 - 5.0=28, 1.8/127=16...(10) HB2 GLU 14 + H GLU 13 OK 30 96 - 32 - 4.0/6054=15, 4.7/6069=12...(5) HB3 GLU 14 - H GLU 13 OK 20 65 - 31 - 4.0/6054=15, 4.7/6069=12...(5) HB2 ARG 63 - H GLU 13 OK 18 100 - 18 - 106=4, 1.8/106=4...(7) HB3 ARG 63 - H GLU 13 OK 18 100 - 18 - 106=4, 1.8/106=4...(7) HG3 PRO 43 - H GLU 13 poor 8 73 - 11 - 1.8/6048=2, 2.3/6048=2...(7) HB2 GLU 75 - H GLU 13 lone 6 99 - 6 - HB2 ARG 65 - H GLU 13 lone 5 63 - 9 - 4.0/6049=2, 1.8/6048=1 HG2 GLU 75 - H GLU 13 lone 5 92 - 5 - HG12 ILE 19 - H GLU 13 lone 4 100 - 4 - HB2 LEU 20 - H GLU 13 lone 4 89 - 4 - HB ILE 19 - H GLU 13 lone 4 100 - 4 - HB2 LYS 21 - H GLU 13 lone 2 100 - 2 - HB3 HIS 4 - H GLU 13 lone 1 100 - 1 - Peak 6046 from nnoeabs.peaks (2.09, 8.66, 119.64 ppm; 3.36 A): 4 out of 10 assignments used, quality = 0.93: * HB3 GLU 13 + H GLU 13 OK 80 100 - 80 - 4.0=58, 3.0/120=17...(10) HG3 GLU 13 + H GLU 13 OK 54 92 - 58 - 5.0=30, 1.8/120=20...(7) HB2 MET 82 + H GLU 13 OK 20 100 - 20 - 113=5, 3.0/6039=4...(7) HB3 PRO 43 + H GLU 13 OK 10 97 - 11 - 99/2.9=2, 1512/4.0=2...(5) HG2 PRO 43 - H GLU 13 poor 8 73 - 11 - 101/2.9=2, 1.8/6047=2...(6) QE MET 27 - H GLU 13 lone 6 98 - 6 - 7560/4.3=2, 7572/4.5=2 HB ILE 38 - H GLU 13 lone 6 83 - 7 - 4.4/6050=3, 3.2/7871=1 HB3 ARG 65 - H GLU 13 lone 5 65 - 8 - 4.0/6049=2, 6059/4.6=1...(4) HB3 GLU 75 - H GLU 13 lone 4 68 - 5 - HB2 LEU 41 - H GLU 13 lone 1 71 - 1 - Peak 6047 from nnoeabs.peaks (1.97, 8.66, 119.64 ppm; 3.38 A): 3 out of 17 assignments used, quality = 0.94: HB2 GLU 13 + H GLU 13 OK 80 97 - 83 - 4.0=59, 3.0/120=17...(12) * HG2 GLU 13 + H GLU 13 OK 61 100 - 61 - 5.0=30, 1.8/127=17...(10) HB2 GLU 14 + H GLU 13 OK 25 76 - 33 - 4.0/6054=16, 4.7/6069=13...(5) HB3 ARG 63 - H GLU 13 OK 19 98 - 19 - 106=4, 1.8/106=4...(7) HB2 ARG 63 - H GLU 13 OK 19 97 - 19 - 106=4, 1.8/106=4...(7) HG3 PRO 43 - H GLU 13 OK 11 95 - 12 - 1.8/6048=2, 2.3/6048=2...(7) HB2 ARG 65 - H GLU 13 lone 9 89 - 10 - 4.0/6049=2, 2148/4.6=2 HB2 GLU 75 - H GLU 13 lone 7 100 - 6 - HG2 GLU 75 - H GLU 13 lone 6 100 - 6 - HB VAL 69 - H GLU 13 lone 4 68 - 6 - 4.0/6038=2, 2316/4.5=1 HG12 ILE 19 - H GLU 13 lone 4 93 - 4 - HB ILE 19 - H GLU 13 lone 4 95 - 4 - HB3 LYS 80 - H GLU 13 lone 3 73 - 4 - HB2 LEU 20 - H GLU 13 lone 3 63 - 4 - HG3 PRO 11 - H GLU 13 lone 3 83 - 3 - 6015/4.5=1 HB2 LYS 21 - H GLU 13 lone 2 95 - 2 - HB3 HIS 4 - H GLU 13 lone 1 99 - 1 - Peak 6048 from nnoeabs.peaks (2.07, 8.66, 119.64 ppm; 3.55 A): 2 out of 10 assignments used, quality = 0.93: HB3 GLU 13 + H GLU 13 OK 80 92 - 87 - 4.0=68, 3.0/120=19...(10) * HG3 GLU 13 + H GLU 13 OK 65 100 - 65 - 5.0=35, 1.8/120=23...(7) HB2 MET 82 - H GLU 13 OK 18 87 - 21 - 113=6, 3.0/6039=4...(7) HG2 PRO 43 - H GLU 13 OK 13 98 - 13 - 101/2.9=2, 1520/4.0=2...(7) HB3 PRO 43 - H GLU 13 OK 12 100 - 12 - 101/2.9=3, 1512/4.0=2...(5) HB3 ARG 65 - H GLU 13 lone 10 96 - 10 - 4.0/6049=3, 2157/4.6=2...(4) QE MET 27 - H GLU 13 lone 4 73 - 6 - 7560/4.3=1, 7572/4.5=1 HB2 LYS 80 - H GLU 13 lone 3 73 - 4 - HB3 LYS 26 - H GLU 13 lone 2 78 - 2 - HB2 GLU 72 - H GLU 13 lone 1 78 - 1 - Peak 6049 from nnoeabs.peaks (8.09, 8.66, 119.64 ppm; 4.12 A): 3 out of 4 assignments used, quality = 0.91: * H GLU 14 + H GLU 13 OK 86 100 - 86 - 4.6=71, 4.5/6069=20...(10) H ARG 65 + H GLU 13 OK 19 96 - 20 - 102/2.9=4, 133/5.0=4...(6) H ASP 18 + H GLU 13 OK 18 95 - 20 - 102/2.9=5, 6071/6069=4...(6) H LYS 26 - H GLU 13 lone 3 68 - 5 - Peak 6050 from nnoeabs.peaks (8.13, 8.66, 119.64 ppm; 4.99 A): 2 out of 4 assignments used, quality = 0.86: * H ALA 15 + H GLU 13 OK 81 100 - 81 - 6069=50, 4.5/6054=31...(9) H ALA 39 + H GLU 13 OK 29 97 - 29 - ~7928=8, 6065/4.6=5...(8) H HIS 23 - H GLU 13 lone 10 100 - 9 - 6065/4.6=3, 80/3.6=2, 7259/4.5=2 H SER 24 - H GLU 13 lone 3 57 - 5 - 7259/4.5=2 Peak 6051 from nnoeabs.peaks (8.09, 8.09, 118.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 14 + H GLU 14 OK 100 100 - 100 Peak 6054 from nnoeabs.peaks (8.66, 8.09, 118.31 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.85: * H GLU 13 + H GLU 14 OK 85 100 - 85 - 4.6=70, 6069/4.5=20...(10) Peak 6055 from nnoeabs.peaks (3.56, 8.09, 118.31 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 13 + H GLU 14 OK 100 100 - 100 - 3.6=100 HA VAL 53 - H GLU 14 OK 25 100 - 25 - 6044/4.6=6, 114/4.4=6...(7) Peak 6056 from nnoeabs.peaks (1.98, 8.09, 118.31 ppm; 2.97 A): 4 out of 15 assignments used, quality = 0.94: HB2 GLU 14 + H GLU 14 OK 63 96 - 65 - 4.0=40, 1.8/151=10...(10) * HB2 GLU 13 + H GLU 14 OK 55 100 - 55 - 4.4=31, 4.0/6054=12...(10) HB3 GLU 14 + H GLU 14 OK 42 65 - 65 - 4.0=40, 4.7/6065=9...(9) HG2 GLU 13 + H GLU 14 OK 35 97 - 36 - 5.0/6054=8, 3.0/6057=7...(8) HB3 ARG 63 - H GLU 14 OK 12 100 - 12 - 107/3.6=2, 3.0/8487=2...(6) HB2 ARG 63 - H GLU 14 OK 12 100 - 12 - 107/3.6=2, 3.0/8487=2...(6) HB2 LEU 20 - H GLU 14 OK 11 89 - 12 - 3.0/6060=3, 388/3.0=2...(4) HB ILE 19 - H GLU 14 lone 8 100 - 8 - 3.8/6141=1 HB2 ARG 65 - H GLU 14 poor 7 63 - 12 - 1.8/6059=2, 3.0/2139=2...(4) HG12 ILE 19 - H GLU 14 lone 7 100 - 7 - 144=1 HB2 GLU 75 - H GLU 14 lone 6 99 - 6 - 4.1/6066=2 HG2 GLU 75 - H GLU 14 lone 5 92 - 5 - 5.0/6066=1 HG3 PRO 43 - H GLU 14 lone 4 73 - 5 - 100/3.6=1, 1.8/6059=1 HB2 LYS 21 - H GLU 14 lone 3 100 - 3 - HB3 HIS 4 - H GLU 14 lone 1 100 - 1 - Peak 6057 from nnoeabs.peaks (2.09, 8.09, 118.31 ppm; 3.83 A): 4 out of 10 assignments used, quality = 0.93: * HB3 GLU 13 + H GLU 14 OK 84 100 - 84 - 4.4=66, 4.0/6054=21...(12) HG3 GLU 13 + H GLU 14 OK 48 92 - 52 - 5.0/6054=16, 133=11...(10) HB2 MET 82 + H GLU 14 OK 13 100 - 13 - 114/3.6=4, 113/4.6=4...(4) HB3 ARG 65 + H GLU 14 OK 13 65 - 19 - 1.8/2148=4, 3.0/2139=3...(8) HB3 PRO 43 - H GLU 14 lone 8 97 - 8 - 99/3.6=2, 1512/4.4=2, 6046/4.6=1 HB ILE 38 - H GLU 14 lone 7 83 - 8 - 4.4/6065=3, 1301/4.5=2 HB3 GLU 75 - H GLU 14 lone 6 68 - 9 - 4.1/6066=3, 1.8/6058=1 HG2 PRO 43 - H GLU 14 lone 5 73 - 8 - 101/3.6=2, 111/4.4=2, 1.8/6058=1 QE MET 27 - H GLU 14 lone 5 98 - 5 - HB2 LEU 41 - H GLU 14 lone 2 71 - 2 - Peak 6058 from nnoeabs.peaks (1.97, 8.09, 118.31 ppm; 3.27 A): 6 out of 17 assignments used, quality = 0.95: HB2 GLU 13 + H GLU 14 OK 63 97 - 66 - 4.4=41, 4.0/6054=15...(9) HB2 GLU 14 + H GLU 14 OK 58 76 - 77 - 4.0=54, 4.7/6065=12...(11) * HG2 GLU 13 + H GLU 14 OK 44 100 - 44 - 120/4.6=11, 3.0/6057=9...(9) HB3 ARG 63 + H GLU 14 OK 15 98 - 15 - 107/3.6=2, 3.0/8487=2...(6) HB2 ARG 63 + H GLU 14 OK 15 97 - 15 - 107/3.6=2, 3.0/8487=2...(6) HB2 ARG 65 + H GLU 14 OK 14 89 - 15 - 1.8/6059=3, 2148=3...(5) HB ILE 19 - H GLU 14 lone 9 95 - 10 - 3.8/6141=1, 4.5/6156=1, ~7383=1 HB2 LEU 20 - H GLU 14 poor 8 63 - 13 - 3.0/6060=3, 388/3.0=2...(5) HB2 GLU 75 - H GLU 14 lone 8 100 - 8 - 4.1/6066=2, 144=1 HG12 ILE 19 - H GLU 14 lone 8 93 - 8 - 144=1, 4.8/6141=1 HG3 PRO 43 - H GLU 14 lone 6 95 - 7 - 100/3.6=1, 1.8/6059=1...(4) HG2 GLU 75 - H GLU 14 lone 6 100 - 6 - 5.0/6066=2 HB2 LYS 21 - H GLU 14 lone 3 95 - 3 - HB3 LYS 80 - H GLU 14 lone 2 73 - 3 - HG3 PRO 11 - H GLU 14 lone 1 83 - 2 - HB VAL 69 - H GLU 14 lone 1 68 - 1 - HB3 HIS 4 - H GLU 14 lone 1 99 - 1 - Peak 6059 from nnoeabs.peaks (2.07, 8.09, 118.31 ppm; 3.71 A): 3 out of 10 assignments used, quality = 0.89: HB3 GLU 13 + H GLU 14 OK 73 92 - 80 - 4.4=60, 4.0/6054=19...(12) * HG3 GLU 13 + H GLU 14 OK 51 100 - 51 - 5.0/6054=15, 133=11...(10) HB3 ARG 65 + H GLU 14 OK 19 96 - 19 - 1.8/2148=4, 2157=3...(8) HB2 MET 82 - H GLU 14 poor 10 87 - 11 - 114/3.6=4, 113/4.6=3...(4) HB3 PRO 43 - H GLU 14 lone 8 100 - 8 - 101/3.6=2, 1512/4.4=2 HG2 PRO 43 - H GLU 14 lone 8 98 - 8 - 101/3.6=2, 1520/4.4=2...(4) HB3 LYS 26 - H GLU 14 lone 3 78 - 3 - QE MET 27 - H GLU 14 lone 3 73 - 4 - HB2 LYS 80 - H GLU 14 lone 3 73 - 3 - HB2 GLU 72 - H GLU 14 lone 1 78 - 2 - Peak 6060 from nnoeabs.peaks (3.89, 8.09, 118.31 ppm; 3.60 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 14 + H GLU 14 OK 100 100 - 100 - 3.0=100 HA LEU 20 - H GLU 14 OK 23 100 - 23 - 383/4.5=3, 3.0/6156=2...(9) HA GLU 40 - H GLU 14 OK 11 78 - 14 - 134=3, 6072/4.5=2, 7267/3.6=1 HA GLU 56 - H GLU 14 poor 10 95 - 10 - 7267/3.6=3, 7266/4.4=1 HA2 GLY 52 - H GLU 14 lone 8 85 - 9 - 8199/3.6=4 HA VAL 67 - H GLU 14 lone 6 100 - 5 - HB2 SER 46 - H GLU 14 lone 3 95 - 3 - Peak 6061 from nnoeabs.peaks (1.99, 8.09, 118.31 ppm; 2.97 A): 3 out of 13 assignments used, quality = 0.93: * HB2 GLU 14 + H GLU 14 OK 65 100 - 65 - 4.0=40, 1.8/151=10...(10) HB3 GLU 14 + H GLU 14 OK 59 92 - 65 - 4.0=40, 4.7/6065=9...(9) HB2 GLU 13 + H GLU 14 OK 52 96 - 55 - 4.4=31, 4.0/6054=12...(10) HG2 GLU 13 - H GLU 14 OK 27 76 - 35 - 5.0/6054=8, 3.0/6057=7...(8) HB2 LEU 20 - H GLU 14 OK 12 100 - 12 - 3.0/6060=3, 388/3.0=2...(4) HB2 ARG 63 - H GLU 14 OK 11 95 - 12 - 107/3.6=2, 3.0/8487=2...(6) HB3 ARG 63 - H GLU 14 OK 11 93 - 12 - 107/3.6=2, 3.0/8487=2...(6) HB ILE 19 - H GLU 14 lone 8 97 - 8 - 3.8/6141=1 HG12 ILE 19 - H GLU 14 lone 7 98 - 7 - 144=1 HB2 GLU 75 - H GLU 14 lone 6 85 - 6 - 4.1/6066=2 HG2 GLU 75 - H GLU 14 lone 3 65 - 5 - 5.0/6066=1 HB2 LYS 21 - H GLU 14 lone 2 97 - 3 - HB3 HIS 4 - H GLU 14 lone 1 92 - 1 - Peak 6062 from nnoeabs.peaks (2.00, 8.09, 118.31 ppm; 2.99 A): 4 out of 12 assignments used, quality = 0.92: * HB3 GLU 14 + H GLU 14 OK 65 100 - 65 - 4.0=41, 4.7/6065=10...(9) HB2 GLU 14 + H GLU 14 OK 60 92 - 66 - 4.0=41, 1.8/151=10...(9) HB2 GLU 13 + H GLU 14 OK 36 65 - 55 - 4.4=31, 4.0/6054=12...(10) HB2 LEU 20 + H GLU 14 OK 12 97 - 12 - 3.0/6060=3, 388/3.0=2...(5) HB2 ARG 63 - H GLU 14 poor 6 63 - 10 - 3.0/8487=2, 4.7/6875=1...(5) HB3 ARG 63 - H GLU 14 poor 6 60 - 10 - 3.0/8487=2, 4.7/6875=1...(5) HB ILE 19 - H GLU 14 lone 5 71 - 8 - 3.8/6141=1 HG12 ILE 19 - H GLU 14 lone 5 73 - 7 - 144=1 HB2 LYS 21 - H GLU 14 lone 1 71 - 2 - HB3 MET 27 - H GLU 14 lone 1 71 - 2 - HB3 ARG 25 - H GLU 14 lone 1 60 - 2 - HB3 HIS 4 - H GLU 14 lone 0 57 - 1 - Peak 6063 from nnoeabs.peaks (2.31, 8.09, 118.31 ppm; 3.53 A): 2 out of 4 assignments used, quality = 0.93: HG3 GLU 14 + H GLU 14 OK 73 100 - 73 - 5.0=36, 1.8/158=15...(10) * HG2 GLU 14 + H GLU 14 OK 73 100 - 73 - 5.0=36, 1.8/158=15...(10) HG2 MET 76 - H GLU 14 lone 6 100 - 5 - 4.9/6066=2 HG2 MET 42 - H GLU 14 lone 2 78 - 2 - Peak 6064 from nnoeabs.peaks (2.31, 8.09, 118.31 ppm; 3.53 A): 2 out of 4 assignments used, quality = 0.93: * HG3 GLU 14 + H GLU 14 OK 73 100 - 73 - 5.0=36, 1.8/158=15...(10) HG2 GLU 14 + H GLU 14 OK 73 100 - 73 - 5.0=36, 1.8/158=15...(10) HG2 MET 76 - H GLU 14 lone 6 100 - 5 - 4.9/6066=2 HG2 MET 42 - H GLU 14 lone 2 78 - 2 - Peak 6065 from nnoeabs.peaks (8.13, 8.09, 118.31 ppm; 2.67 A): 0 out of 4 assignments used, low quality = 0.42: ! H ALA 15 - H GLU 14 OK 42 100 - 42 - 6071=22, 6069/4.6=7...(9) H ALA 39 - H GLU 14 lone 7 97 - 7 - 6050/4.6=1, 140/3.0=1 H HIS 23 - H GLU 14 lone 5 100 - 5 - 6221/3.0=2 H SER 24 - H GLU 14 lone 1 57 - 2 - Peak 6066 from nnoeabs.peaks (8.73, 8.09, 118.31 ppm; 5.35 A): 2 out of 2 assignments used, quality = 0.81: * H ARG 16 + H GLU 14 OK 77 100 - 77 - 6079/4.5=33, 103/3.6=29...(9) H MET 76 + H GLU 14 OK 19 76 - 25 - 103/3.6=5, 6079/4.5=5...(8) Peak 6067 from nnoeabs.peaks (8.13, 8.13, 122.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 15 + H ALA 15 OK 100 100 - 100 Peak 6069 from nnoeabs.peaks (8.66, 8.13, 122.18 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.61: * H GLU 13 + H ALA 15 OK 61 100 - 61 - 6054/4.5=23, 6050=21...(9) Peak 6071 from nnoeabs.peaks (8.09, 8.13, 122.18 ppm; 3.01 A): 2 out of 4 assignments used, quality = 0.71: * H GLU 14 + H ALA 15 OK 59 100 - 59 - 6065=38, 4.6/6069=10...(9) H ASP 18 + H ALA 15 OK 30 95 - 32 - 6121/3.0=9, 4.5/6101=6...(8) H ARG 65 - H ALA 15 lone 3 96 - 3 - H LYS 26 - H ALA 15 lone 2 68 - 3 - Peak 6072 from nnoeabs.peaks (3.89, 8.13, 122.18 ppm; 3.99 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 14 + H ALA 15 OK 100 100 - 100 - 3.6=100 HA LEU 20 - H ALA 15 OK 36 100 - 36 - 383=8, 3.8/7410=6...(13) HA GLU 40 - H ALA 15 OK 22 78 - 28 - 3.0/6523=5, 140=5...(9) HA GLU 56 - H ALA 15 lone 7 95 - 7 - 6085/4.5=2, 6060/4.5=1 HA VAL 67 - H ALA 15 lone 7 100 - 7 - 9040/80=1 HA2 GLY 52 - H ALA 15 lone 5 85 - 6 - 6085/4.5=1, 6060/4.5=1 HB2 SER 46 - H ALA 15 lone 3 95 - 3 - Peak 6073 from nnoeabs.peaks (1.99, 8.13, 122.18 ppm; 3.28 A): 4 out of 13 assignments used, quality = 0.93: * HB2 GLU 14 + H ALA 15 OK 67 100 - 67 - 4.7=35, 4.0/6065=16...(11) HB3 GLU 14 + H ALA 15 OK 61 92 - 66 - 4.7=35, 4.0/6065=16...(11) HB2 GLU 13 + H ALA 15 OK 30 96 - 31 - 4.0/6069=14, 4.4/6065=14...(4) HB2 LEU 20 + H ALA 15 OK 21 100 - 21 - 3.1/7410=4, 3.0/6072=4...(8) HG12 ILE 19 - H ALA 15 OK 17 98 - 18 - 150=3, 7275/2.9=2...(7) HB ILE 19 - H ALA 15 OK 17 97 - 17 - 7275/2.9=3, 3.0/150=2...(6) HG2 GLU 13 - H ALA 15 OK 14 76 - 19 - 5.0/6069=10, 126/4.5=3 HB2 GLU 75 - H ALA 15 lone 8 85 - 9 - 4.1/6079=2, 150=1, 2497/4.5=1 HB2 LYS 21 - H ALA 15 lone 7 97 - 8 - 4.0/6195=1, 4.6/6217=1 HB2 ARG 63 - H ALA 15 lone 7 95 - 7 - 4.0/8486=2, 106/6069=1 HB3 ARG 63 - H ALA 15 lone 7 93 - 7 - 4.0/8486=2, 106/6069=1 HG2 GLU 75 - H ALA 15 lone 5 65 - 7 - 5.0/6079=2 HB3 HIS 4 - H ALA 15 lone 1 92 - 1 - Peak 6074 from nnoeabs.peaks (2.00, 8.13, 122.18 ppm; 3.22 A): 6 out of 12 assignments used, quality = 0.92: * HB3 GLU 14 + H ALA 15 OK 64 100 - 64 - 4.7=33, 4.0/6065=16...(10) HB2 GLU 14 + H ALA 15 OK 59 92 - 65 - 4.7=33, 4.0/6065=16...(10) HB2 GLU 13 + H ALA 15 OK 19 65 - 29 - 4.0/6069=13, 4.4/6065=13 HB2 LEU 20 + H ALA 15 OK 19 97 - 19 - 3.1/7410=4, 3.0/6072=4...(7) HG12 ILE 19 + H ALA 15 OK 11 73 - 16 - 157=3, ~7277=2...(5) HB ILE 19 + H ALA 15 OK 11 71 - 15 - 7275/2.9=2, 3.0/150=2...(4) HB2 LYS 21 - H ALA 15 lone 5 71 - 7 - 4.0/6195=1, 4.6/6217=1 HB2 ARG 63 - H ALA 15 lone 4 63 - 6 - 4.0/8486=2 HB3 ARG 63 - H ALA 15 lone 4 60 - 6 - 4.0/8486=2 HB3 ARG 25 - H ALA 15 lone 2 60 - 3 - HB3 MET 27 - H ALA 15 lone 1 71 - 1 - HB3 HIS 4 - H ALA 15 lone 1 57 - 1 - Peak 6075 from nnoeabs.peaks (2.31, 8.13, 122.18 ppm; 4.29 A): 2 out of 4 assignments used, quality = 0.90: HG3 GLU 14 + H ALA 15 OK 69 100 - 69 - 5.0/6065=20, 164=19...(9) * HG2 GLU 14 + H ALA 15 OK 69 100 - 69 - 5.0/6065=20, 164=19...(9) HG2 MET 76 - H ALA 15 lone 9 100 - 8 - 4.9/6079=3, 2548/4.5=1 HG2 MET 42 - H ALA 15 lone 4 78 - 5 - Peak 6076 from nnoeabs.peaks (2.31, 8.13, 122.18 ppm; 4.29 A): 2 out of 4 assignments used, quality = 0.90: * HG3 GLU 14 + H ALA 15 OK 69 100 - 69 - 5.0/6065=20, 164=19...(9) HG2 GLU 14 + H ALA 15 OK 69 100 - 69 - 5.0/6065=20, 164=19...(9) HG2 MET 76 - H ALA 15 lone 9 100 - 8 - 4.9/6079=3, 2548/4.5=1 HG2 MET 42 - H ALA 15 lone 4 78 - 5 - Peak 6077 from nnoeabs.peaks (4.26, 8.13, 122.18 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 15 + H ALA 15 OK 100 100 - 100 - 3.0=100 HA MET 59 - H ALA 15 OK 13 100 - 13 - 181/2.9=3, 6087/4.5=2, ~1917=1 HA GLN 83 - H ALA 15 lone 6 93 - 6 - 6087/4.5=2, 181/2.9=1 Peak 6078 from nnoeabs.peaks (1.51, 8.13, 122.18 ppm; 2.80 A): 3 out of 3 assignments used, quality = 0.92: * QB ALA 15 + H ALA 15 OK 90 100 - 90 - 2.9=87, 3.6/6079=13...(7) HG LEU 17 + H ALA 15 OK 15 92 - 16 - 5.1/6080=4, 174/3.0=3...(8) HG13 ILE 33 + H ALA 15 OK 13 100 - 13 - 174/3.0=3, 6088/4.5=2...(7) Peak 6079 from nnoeabs.peaks (8.73, 8.13, 122.18 ppm; 3.44 A): 2 out of 2 assignments used, quality = 0.72: * H ARG 16 + H ALA 15 OK 69 100 - 69 - 4.5=43, 3.6/6078=21...(9) H MET 76 + H ALA 15 OK 10 76 - 13 - 183/2.9=3, 6066/4.5=2...(4) Peak 6080 from nnoeabs.peaks (8.05, 8.13, 122.18 ppm; 3.60 A): 3 out of 4 assignments used, quality = 0.74: * H LEU 17 + H ALA 15 OK 59 100 - 59 - 6101=24, 4.6/6079=15...(11) H ASP 18 + H ALA 15 OK 26 73 - 36 - 6121/3.0=11, 4.5/6101=10...(6) H VAL 50 + H ALA 15 OK 13 100 - 13 - 6096/4.5=3, 6121/3.0=2...(4) H LYS 26 - H ALA 15 lone 5 97 - 5 - Peak 6081 from nnoeabs.peaks (8.73, 8.73, 118.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 16 + H ARG 16 OK 100 100 - 100 Peak 6083 from nnoeabs.peaks (3.56, 8.73, 118.02 ppm; 4.96 A): 2 out of 2 assignments used, quality = 0.90: * HA GLU 13 + H ARG 16 OK 79 100 - 79 - 103=40, 3.6/6066=22...(15) HA VAL 53 + H ARG 16 OK 53 100 - 53 - 205/4.1=12, 8957/6.0=11...(13) Peak 6084 from nnoeabs.peaks (8.09, 8.73, 118.02 ppm; 3.73 A): 2 out of 4 assignments used, quality = 0.74: * H GLU 14 + H ARG 16 OK 51 100 - 51 - 6065/4.5=17, 3.6/103=14...(8) H ASP 18 + H ARG 16 OK 47 95 - 50 - 4.5/6103=16, 6121/3.6=13...(9) H ARG 65 - H ARG 16 lone 3 96 - 4 - H LYS 26 - H ARG 16 lone 3 68 - 4 - Peak 6085 from nnoeabs.peaks (3.89, 8.73, 118.02 ppm; 4.46 A): 5 out of 7 assignments used, quality = 0.84: * HA GLU 14 + H ARG 16 OK 58 100 - 58 - 3.6/6079=31, 3.0/6066=19...(7) HA LEU 20 + H ARG 16 OK 34 100 - 34 - 6100/4.6=7, 383/4.5=5...(11) HA GLU 40 + H ARG 16 OK 27 78 - 35 - 4.5/6091=6, 141/4.6=5...(13) HA GLU 56 + H ARG 16 OK 14 95 - 15 - 6100/4.6=2, 7267/103=2...(5) HA2 GLY 52 + H ARG 16 OK 11 85 - 13 - 8199/103=2, 6100/4.6=2...(5) HA VAL 67 - H ARG 16 lone 7 100 - 7 - 6100/4.6=1 HB2 SER 46 - H ARG 16 lone 5 95 - 5 - ~1550=1 Peak 6086 from nnoeabs.peaks (8.13, 8.73, 118.02 ppm; 3.56 A): 2 out of 4 assignments used, quality = 0.81: * H ALA 15 + H ARG 16 OK 73 100 - 73 - 4.5=48, 6078/3.6=22...(9) H ALA 39 + H ARG 16 OK 30 97 - 31 - 2.9/6091=6, 6101/4.6=5...(9) H HIS 23 - H ARG 16 lone 7 100 - 7 - 180/3.6=1, 6101/4.6=1, 172/3.6=1 H SER 24 - H ARG 16 lone 2 57 - 3 - Peak 6087 from nnoeabs.peaks (4.26, 8.73, 118.02 ppm; 4.52 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 15 + H ARG 16 OK 100 100 - 100 - 3.6=100 HA MET 59 - H ARG 16 OK 27 100 - 26 - 3.0/6092=5, 181/3.6=5...(7) HA GLN 83 - H ARG 16 OK 24 93 - 25 - 8937/4.1=6, 3.0/6092=4...(8) Peak 6088 from nnoeabs.peaks (1.51, 8.73, 118.02 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 15 + H ARG 16 OK 100 100 - 100 - 3.6=100 HG LEU 17 - H ARG 16 OK 30 92 - 32 - 5.1/6103=12, 3.7/6089=5...(9) HG13 ILE 33 - H ARG 16 OK 25 100 - 25 - 1.8/6093=5, 174/3.6=3...(11) Peak 6089 from nnoeabs.peaks (3.93, 8.73, 118.02 ppm; 3.96 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 16 + H ARG 16 OK 100 100 - 100 - 3.0=100 HA LEU 17 + H ARG 16 OK 52 87 - 60 - 3.0/6103=27, 3.6/6084=12...(14) HA GLU 72 - H ARG 16 OK 36 97 - 37 - 184=9, ~2397=3...(17) HA GLU 49 - H ARG 16 OK 21 76 - 28 - 3.6/6096=5, 1592/4.6=3...(13) HA LYS 37 - H ARG 16 OK 16 99 - 16 - 6104/4.6=2, 207/4.1=2...(5) HA CYS 54 - H ARG 16 lone 7 73 - 9 - HB2 SER 46 - H ARG 16 lone 2 68 - 4 - Peak 6090 from nnoeabs.peaks (2.22, 8.73, 118.02 ppm; 3.68 A): 2 out of 10 assignments used, quality = 0.93: * HB2 ARG 16 + H ARG 16 OK 88 100 - 88 - 4.1=75, 4.3/6103=16...(10) HB VAL 50 + H ARG 16 OK 39 100 - 39 - ~8151=6, 196=5...(14) HG2 GLU 72 - H ARG 16 OK 24 95 - 25 - 2422/3.0=4, 3.9/184=4...(11) HB2 GLU 40 - H ARG 16 OK 21 83 - 26 - 1350/3.0=4, 2.9/6085=4...(9) HG2 GLU 40 - H ARG 16 OK 20 83 - 25 - 7950/3.0=4, ~7949=3...(8) HB VAL 78 - H ARG 16 OK 15 100 - 15 - 4.0/7089=2, 208/4.1=2, 186/3.0=1 HG2 GLN 71 - H ARG 16 OK 15 98 - 15 - 7274/3.6=2, 208/4.1=1 HB2 PRO 11 - H ARG 16 OK 14 73 - 19 - 7274/3.6=9, 1.8/7290=3, 7249=2 HG2 GLU 49 - H ARG 16 OK 10 71 - 15 - 1609/3.0=2, ~1616=2...(7) HG2 GLU 56 - H ARG 16 lone 4 60 - 7 - 3.9/6085=2 Peak 6091 from nnoeabs.peaks (1.45, 8.73, 118.02 ppm; 3.71 A): 2 out of 7 assignments used, quality = 0.94: * HB3 ARG 16 + H ARG 16 OK 89 100 - 89 - 4.1=76, 4.3/6103=17...(11) QB ALA 39 + H ARG 16 OK 43 93 - 46 - 7920/4.6=8, 2.9/6086=8...(15) QB ALA 45 - H ARG 16 OK 29 98 - 30 - 8062/6.0=7, 8064/6.0=5...(8) QB ALA 79 - H ARG 16 OK 12 92 - 13 - 8871/4.1=2, 187/3.0=2 HG3 LYS 80 - H ARG 16 OK 11 100 - 10 - 187/3.0=2, 199/4.1=1, 6106/4.6=1 HG3 LYS 84 - H ARG 16 poor 8 78 - 10 - 187/3.0=1, 199/4.1=1 HG2 LYS 84 - H ARG 16 poor 8 78 - 10 - 187/3.0=1, 199/4.1=1 Peak 6092 from nnoeabs.peaks (2.14, 8.73, 118.02 ppm; 3.88 A): 6 out of 8 assignments used, quality = 0.93: * HG2 ARG 16 + H ARG 16 OK 72 100 - 72 - 5.0=47, 3.0/6091=14...(7) HB3 GLU 75 + H ARG 16 OK 31 71 - 44 - 215=6, ~8771=4, ~8715=4...(19) HB3 MET 59 + H ARG 16 OK 28 100 - 27 - 3.0/6087=4, 1.8/7290=4...(10) HB3 GLN 83 + H ARG 16 OK 22 99 - 23 - 3.0/6087=4, 188/3.0=3...(9) HB2 GLN 83 + H ARG 16 OK 22 98 - 23 - 3.0/6087=4, 188/3.0=3...(9) HB2 MET 27 + H ARG 16 OK 10 97 - 11 - 188/3.0=1, 210/4.1=1, 6107/4.6=1 HB3 MET 82 - H ARG 16 poor 10 92 - 10 - 8962/103=1, 210/4.1=1, 200/4.1=1 HB2 LEU 41 - H ARG 16 lone 6 68 - 8 - 2406/3.0=1, 210/4.1=1 Peak 6093 from nnoeabs.peaks (1.13, 8.73, 118.02 ppm; 4.36 A): 3 out of 5 assignments used, quality = 0.95: * HG3 ARG 16 + H ARG 16 OK 86 100 - 86 - 5.0=66, 1.8/215=18...(8) HG13 ILE 19 + H ARG 16 OK 40 71 - 57 - ~7394=6, ~334=6...(19) HG12 ILE 33 + H ARG 16 OK 37 87 - 43 - 1.8/6088=7, 224=6...(13) QG2 VAL 53 - H ARG 16 OK 26 68 - 38 - 3.2/6083=10, 8219/4.1=5...(11) QG2 THR 55 - H ARG 16 OK 15 85 - 17 - 8291/4.1=3, 8296/3.6=2...(6) Peak 6096 from nnoeabs.peaks (8.05, 8.73, 118.02 ppm; 3.53 A): 3 out of 4 assignments used, quality = 0.89: * H LEU 17 + H ARG 16 OK 78 100 - 78 - 4.6=45, 6104/3.0=10...(14) H ASP 18 + H ARG 16 OK 31 73 - 42 - 4.5/6103=14, 6121/3.6=9...(9) H VAL 50 + H ARG 16 OK 26 100 - 26 - 214/4.1=4, 192/3.0=4...(10) H LYS 26 - H ARG 16 lone 6 97 - 6 - Peak 6097 from nnoeabs.peaks (8.07, 8.73, 118.02 ppm; 3.73 A): 4 out of 6 assignments used, quality = 0.91: H LEU 17 + H ARG 16 OK 58 73 - 79 - 4.6=52, 4.3/6091=9...(14) * H ASP 18 + H ARG 16 OK 51 100 - 51 - 4.5/6103=16, 6121/3.6=13...(10) H GLU 14 + H ARG 16 OK 48 95 - 50 - 4.5/6079=17, 3.6/103=14...(8) H VAL 50 + H ARG 16 OK 21 81 - 26 - 6122=4, 214/4.1=4...(11) H LYS 26 - H ARG 16 lone 5 95 - 5 - H ARG 65 - H ARG 16 lone 2 71 - 3 - Peak 6098 from nnoeabs.peaks (8.05, 8.05, 120.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 17 + H LEU 17 OK 100 100 - 100 Peak 6099 from nnoeabs.peaks (3.56, 8.05, 120.16 ppm; 5.97 A): 2 out of 2 assignments used, quality = 0.89: * HA GLU 13 + H LEU 17 OK 67 100 - 67 - 103/4.6=29, 104/4.3=18...(13) HA VAL 53 + H LEU 17 OK 67 100 - 66 - 205/4.3=16, 6083/4.6=14...(12) Peak 6100 from nnoeabs.peaks (3.89, 8.05, 120.16 ppm; 3.75 A): 6 out of 7 assignments used, quality = 0.93: * HA GLU 14 + H LEU 17 OK 63 100 - 63 - 141=20, 3.6/6080=15...(13) HA LEU 20 + H LEU 17 OK 53 100 - 53 - 381/4.5=8, 3.8/6115=5...(19) HA GLU 40 + H LEU 17 OK 36 78 - 47 - 141=10, 4.5/7920=8...(17) HA GLU 56 + H LEU 17 OK 16 95 - 16 - 262/4.0=2, 271/4.0=2...(6) HA2 GLY 52 + H LEU 17 OK 15 85 - 17 - 8201/4.0=3, ~6662=3...(8) HA VAL 67 + H LEU 17 OK 11 100 - 11 - 8968/4.5=2, 8969/4.5=2...(4) HB2 SER 46 - H LEU 17 lone 5 95 - 5 - Peak 6101 from nnoeabs.peaks (8.13, 8.05, 120.16 ppm; 3.82 A): 2 out of 4 assignments used, quality = 0.80: * H ALA 15 + H LEU 17 OK 68 100 - 68 - 6080=29, 6079/4.6=18...(12) H ALA 39 + H LEU 17 OK 38 97 - 40 - 2.9/7920=12, 6506/3.0=5...(11) H HIS 23 - H LEU 17 lone 9 100 - 9 - 6086/4.6=1, 6221/6100=1 H SER 24 - H LEU 17 lone 4 57 - 6 - 4.6/6270=2 Peak 6102 from nnoeabs.peaks (4.26, 8.05, 120.16 ppm; 5.87 A): 3 out of 3 assignments used, quality = 0.93: * HA ALA 15 + H LEU 17 OK 85 100 - 85 - 3.6/6103=39, 3.0/6080=28...(11) HA GLN 83 + H LEU 17 OK 37 93 - 39 - 8937/4.3=9, 3.0/6107=7...(8) HA MET 59 + H LEU 17 OK 29 100 - 29 - 6087/4.6=6, 3.0/6107=6...(8) Peak 6103 from nnoeabs.peaks (8.73, 8.05, 120.16 ppm; 3.66 A): 2 out of 2 assignments used, quality = 0.85: * H ARG 16 + H LEU 17 OK 81 100 - 81 - 4.6=50, 3.0/6104=11...(14) H MET 76 + H LEU 17 OK 18 76 - 23 - 184/3.6=4, 206/4.3=3...(8) Peak 6104 from nnoeabs.peaks (3.93, 8.05, 120.16 ppm; 3.42 A): 2 out of 7 assignments used, quality = 0.99: * HA ARG 16 + H LEU 17 OK 96 100 - 96 - 3.6=88, 3.0/6103=20...(19) HA LEU 17 + H LEU 17 OK 87 87 - 100 - 3.0=100 HA LYS 37 - H LEU 17 OK 28 99 - 28 - 251=3, 254/4.0=3...(9) HA GLU 49 - H LEU 17 OK 25 76 - 33 - 3.0/1600=4, 2.9/6619=4...(16) HA GLU 72 - H LEU 17 OK 20 97 - 21 - 184/4.6=3, 207/4.3=2...(6) HA CYS 54 - H LEU 17 OK 11 73 - 15 - 264/4.0=2, 273/4.0=1...(6) HB2 SER 46 - H LEU 17 lone 1 68 - 2 - Peak 6105 from nnoeabs.peaks (2.22, 8.05, 120.16 ppm; 3.62 A): 2 out of 10 assignments used, quality = 0.93: * HB2 ARG 16 + H LEU 17 OK 86 100 - 86 - 4.3=61, 4.1/6103=17...(17) HB VAL 50 + H LEU 17 OK 47 100 - 47 - 2.1/1638=10, 1632=9...(12) HB2 GLU 40 - H LEU 17 OK 21 83 - 26 - 2.9/141=5, 1350/3.0=4...(9) HG2 GLU 40 - H LEU 17 OK 20 83 - 24 - 4.1/141=4, 7950/3.6=3...(10) HG2 GLU 49 - H LEU 17 OK 18 71 - 26 - 3.0/1600=5, 4.0/1592=4...(10) HG2 GLU 72 - H LEU 17 OK 15 95 - 15 - 2422/3.6=3, 3.9/192=2...(5) HB VAL 78 - H LEU 17 OK 12 100 - 12 - 208/4.3=2, 3.0/1622=2 HG2 GLN 71 - H LEU 17 lone 9 98 - 10 - 208/4.3=1, 6090/4.6=1 HB2 PRO 11 - H LEU 17 lone 6 73 - 8 - 7274/7281=2, 7249/4.6=1 HG2 GLU 56 - H LEU 17 lone 3 60 - 5 - 3.9/6100=2 Peak 6106 from nnoeabs.peaks (1.45, 8.05, 120.16 ppm; 3.44 A): 3 out of 7 assignments used, quality = 0.94: * HB3 ARG 16 + H LEU 17 OK 83 100 - 83 - 4.3=52, 4.1/6103=15...(18) QB ALA 39 + H LEU 17 OK 50 93 - 54 - 7920=11, 2.9/6101=8...(13) QB ALA 45 + H LEU 17 OK 27 98 - 27 - 8080=5, 8068/4.0=4...(11) QB ALA 79 - H LEU 17 OK 12 92 - 13 - 7920=2, 8871/4.3=1, 187/3.6=1 HG3 LYS 80 - H LEU 17 OK 11 100 - 11 - 187/3.6=1, 8967/4.5=1 HG3 LYS 84 - H LEU 17 lone 8 78 - 10 - 8964/3.0=1 HG2 LYS 84 - H LEU 17 lone 8 78 - 10 - 8964/3.0=1 Peak 6107 from nnoeabs.peaks (2.14, 8.05, 120.16 ppm; 3.35 A): 5 out of 8 assignments used, quality = 0.75: * HG2 ARG 16 + H LEU 17 OK 51 100 - 51 - 1.8/6108=14, 3.0/6106=11...(13) HB2 GLN 83 + H LEU 17 OK 17 98 - 17 - 3.0/6102=2, 210/4.3=2...(11) HB3 GLN 83 + H LEU 17 OK 17 99 - 17 - 3.0/6102=2, 210/4.3=2...(10) HB3 MET 59 + H LEU 17 OK 14 100 - 14 - 6092/4.6=2, 3.0/6102=2...(5) HB3 GLU 75 + H LEU 17 OK 14 71 - 19 - 4.1/6103=3, 2498/3.6=2...(9) HB2 MET 27 - H LEU 17 lone 6 97 - 6 - 4.0/6295=1 HB2 LEU 41 - H LEU 17 lone 5 68 - 7 - 3.1/6116=2 HB3 MET 82 - H LEU 17 lone 5 92 - 5 - Peak 6108 from nnoeabs.peaks (1.13, 8.05, 120.16 ppm; 3.50 A): 5 out of 5 assignments used, quality = 0.82: * HG3 ARG 16 + H LEU 17 OK 56 100 - 56 - 1.8/6107=15, 3.0/6106=12...(15) HG13 ILE 19 + H LEU 17 OK 27 71 - 38 - 3.1/7375=6, 4.8/6139=5...(15) HG12 ILE 33 + H LEU 17 OK 20 87 - 23 - 1.8/6114=5, 211/4.3=3...(8) QG2 VAL 53 + H LEU 17 OK 19 68 - 28 - 3.2/6099=5, 8219/4.3=3...(12) QG2 THR 55 + H LEU 17 OK 11 85 - 13 - 8296/5.1=3, 8291/4.3=2...(5) Peak 6111 from nnoeabs.peaks (3.95, 8.05, 120.16 ppm; 3.37 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 17 + H LEU 17 OK 100 100 - 100 - 3.0=100 HA ARG 16 + H LEU 17 OK 81 87 - 94 - 3.6=84, 3.0/6103=20...(19) HA GLU 49 - H LEU 17 OK 35 100 - 36 - 1592=4, 8123/4.0=4...(15) HA LYS 37 - H LEU 17 OK 27 96 - 28 - 251=4, 254/4.0=3...(9) HA GLU 72 - H LEU 17 OK 19 99 - 19 - 184/4.6=2, 207/4.3=2...(6) HA CYS 54 - H LEU 17 OK 15 99 - 15 - 264/4.0=2, 273/4.0=2...(6) Peak 6112 from nnoeabs.peaks (1.17, 8.05, 120.16 ppm; 3.28 A): 3 out of 3 assignments used, quality = 0.89: * HB2 LEU 17 + H LEU 17 OK 81 100 - 81 - 4.0=53, 1.8/6113=25...(12) QG2 VAL 53 + H LEU 17 OK 34 98 - 34 - 253/3.0=5, 274/4.0=4...(11) QG2 THR 55 + H LEU 17 OK 14 90 - 15 - 8296/5.1=2, 253/3.0=2...(6) Peak 6113 from nnoeabs.peaks (2.17, 8.05, 120.16 ppm; 3.21 A): 3 out of 4 assignments used, quality = 0.84: * HB3 LEU 17 + H LEU 17 OK 78 100 - 78 - 4.0=50, 1.8/6112=21...(11) HB2 GLN 83 + H LEU 17 OK 14 81 - 18 - 254/3.0=3, 266/4.0=2...(8) HB3 GLN 83 + H LEU 17 OK 14 78 - 17 - 254/3.0=2, 266/4.0=2...(8) HB3 MET 59 - H LEU 17 poor 8 65 - 12 - 3.0/6102=2, 266/4.0=1...(4) Peak 6114 from nnoeabs.peaks (1.49, 8.05, 120.16 ppm; 3.68 A): 4 out of 5 assignments used, quality = 0.94: * HG LEU 17 + H LEU 17 OK 80 100 - 80 - 5.1=38, 3.0/6113=22...(10) QB ALA 15 + H LEU 17 OK 58 92 - 63 - 3.6/6103=20, 2.9/6080=17...(11) HG13 ILE 33 + H LEU 17 OK 27 92 - 29 - 1.8/6108=6, 267/4.0=3...(9) QB ALA 45 + H LEU 17 OK 11 60 - 18 - 8080=4, 8068/4.0=3...(7) QB ALA 79 - H LEU 17 lone 5 76 - 7 - 8871/4.3=1 Peak 6115 from nnoeabs.peaks (0.74, 8.05, 120.16 ppm; 3.98 A): 2 out of 7 assignments used, quality = 0.97: * QD1 LEU 17 + H LEU 17 OK 93 100 - 93 - 4.5=68, 2.1/6116=25...(14) QD1 LEU 20 + H LEU 17 OK 59 90 - 65 - 8972/4.0=11, 7446/3.0=9...(24) QD2 LEU 20 - H LEU 17 OK 34 63 - 54 - 3.8/6100=7, ~7446=6...(20) QD1 ILE 22 - H LEU 17 OK 16 78 - 20 - 7300/4.3=2, 6129/4.5=2...(5) QG2 ILE 38 - H LEU 17 OK 13 60 - 22 - 4.3/6101=7, ~7334=1...(4) HG3 LYS 51 - H LEU 17 OK 11 65 - 17 - 5.0/6644=4, 268/4.0=1 HG2 LYS 51 - H LEU 17 OK 10 63 - 16 - 5.0/6644=4, 268/4.0=1 Peak 6116 from nnoeabs.peaks (0.85, 8.05, 120.16 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.95: * QD2 LEU 17 + H LEU 17 OK 95 100 - 95 - 4.5=78, 3.1/6113=26...(12) QD2 LEU 62 - H LEU 17 OK 18 83 - 21 - 278/4.0=4, 269/4.0=4...(6) QD2 LEU 41 - H LEU 17 OK 14 76 - 18 - 269/4.0=3, 257/3.0=3...(7) Peak 6117 from nnoeabs.peaks (8.07, 8.05, 120.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: H LEU 17 + H LEU 17 OK 73 73 - 100 Reference assignment not found: H ASP 18 - H LEU 17 Peak 6119 from nnoeabs.peaks (8.07, 8.07, 119.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASP 18 + H ASP 18 OK 100 100 - 100 H VAL 50 + H VAL 50 OK 56 56 - 100 Peak 6120 from nnoeabs.peaks (3.89, 8.07, 119.38 ppm; 4.59 A): 4 out of 14 assignments used, quality = 0.89: * HA GLU 14 + H ASP 18 OK 63 100 - 64 - 143/4.1=18, 142/4.1=14...(13) HA LEU 20 + H ASP 18 OK 52 100 - 52 - 3.0/6156=10, 271/4.1=8...(16) HA GLU 40 + H ASP 18 OK 22 78 - 28 - 143/4.1=8, 142/4.1=7...(6) HA LEU 20 + H VAL 50 OK 21 78 - 27 - 7429/3.9=6, 3.0/6156=6...(8) HA2 GLY 52 - H ASP 18 OK 16 85 - 19 - 3.0/6135=4, 8201/4.1=4...(5) HA GLU 56 - H ASP 18 OK 14 95 - 15 - 262/4.1=3, 271/4.1=3, 6100/4.5=2 HB2 SER 46 - H ASP 18 OK 13 95 - 13 - 1556/3.0=3, 3.9/8140=2...(4) HA GLU 14 - H VAL 50 OK 12 78 - 15 - 3.6/6080=3, 141=3...(5) HA VAL 67 - H ASP 18 OK 11 100 - 11 - 271/4.1=2, 262/4.1=2, 6100/4.5=2 HA2 GLY 52 - H VAL 50 OK 11 60 - 18 - ~6664=7, 3.0/6135=5...(4) HB2 SER 46 - H VAL 50 poor 9 69 - 13 - 3.9/8140=9, 1.8/6131=2 HA GLU 40 - H VAL 50 poor 7 54 - 13 - 141=2, 2.9/6630=1...(5) HA GLU 56 - H VAL 50 lone 5 69 - 7 - HA VAL 67 - H VAL 50 lone 3 78 - 4 - Peak 6121 from nnoeabs.peaks (4.26, 8.07, 119.38 ppm; 3.84 A): 4 out of 6 assignments used, quality = 0.84: * HA ALA 15 + H ASP 18 OK 73 100 - 73 - 178/4.0=23, 177/4.0=21...(9) HA GLN 83 + H ASP 18 OK 18 93 - 19 - 6137/4.6=3, 6102/4.5=3...(7) HA MET 59 + H ASP 18 OK 16 100 - 15 - 312/4.0=2, 6137/4.6=2...(5) HA ALA 15 + H VAL 50 OK 14 78 - 18 - 176=4, 3.6/6122=4...(7) HA GLN 83 - H VAL 50 lone 4 68 - 5 - 3.6/6135=1 HA MET 59 - H VAL 50 lone 3 78 - 4 - Peak 6122 from nnoeabs.peaks (8.73, 8.07, 119.38 ppm; 5.33 A): 3 out of 4 assignments used, quality = 0.88: * H ARG 16 + H ASP 18 OK 77 100 - 77 - 6103/4.5=31, 3.6/6121=24...(12) H ARG 16 + H VAL 50 OK 35 78 - 45 - 4.1/214=7, 196/3.9=7...(11) H MET 76 + H ASP 18 OK 22 76 - 29 - 6103/4.5=7, 7350/3.6=4...(8) H MET 76 - H VAL 50 poor 9 52 - 18 - 3.0/6623=2, 7052/3.6=2...(4) Peak 6123 from nnoeabs.peaks (3.93, 8.07, 119.38 ppm; 4.12 A): 3 out of 14 assignments used, quality = 0.97: HA LEU 17 + H ASP 18 OK 87 87 - 100 - 3.6=100 HA GLU 49 + H VAL 50 OK 52 52 - 100 - 3.6=100 * HA ARG 16 + H ASP 18 OK 51 100 - 51 - 3.0/6084=14, 193/4.6=13...(10) HA ARG 16 - H VAL 50 OK 40 78 - 52 - 8151/3.9=11, 8153/3.9=7...(19) HA LEU 17 - H VAL 50 OK 29 61 - 47 - 3.0/6127=6, 8151/3.9=6...(15) HA LYS 37 - H ASP 18 OK 23 99 - 23 - 254/4.1=4, 264/4.1=4...(6) HA GLU 49 - H ASP 18 OK 22 76 - 29 - 8123/4.1=5, 1592/4.5=4...(10) HA GLU 72 - H VAL 50 OK 20 73 - 27 - 3.6/6619=5, 2403/4.6=4...(8) HA LYS 37 - H VAL 50 OK 18 76 - 24 - 8151/3.9=5, 8153/3.9=4...(5) HA GLU 72 - H ASP 18 OK 16 97 - 16 - 193/4.6=5, 192/4.5=2...(6) HA CYS 54 - H ASP 18 poor 8 73 - 11 - 264/4.1=2, 273/4.1=2...(4) HA CYS 54 - H VAL 50 poor 8 50 - 16 - ~6694=3, 8264/3.9=3...(5) HB2 SER 46 - H ASP 18 lone 6 68 - 9 - 1.8/6131=2, 3.9/8140=2...(4) HB2 SER 46 - H VAL 50 poor 5 46 - 10 - 3.9/8140=7, 1.8/6131=1 Peak 6124 from nnoeabs.peaks (8.05, 8.07, 119.38 ppm; diagonal): 2 out of 2 assignments used, quality = 0.94: H VAL 50 + H VAL 50 OK 78 78 - 100 H ASP 18 + H ASP 18 OK 73 73 - 100 Reference assignment not found: H LEU 17 - H ASP 18 Peak 6125 from nnoeabs.peaks (3.95, 8.07, 119.38 ppm; 4.01 A): 2 out of 12 assignments used, quality = 1.00: * HA LEU 17 + H ASP 18 OK 100 100 - 100 - 3.6=100 HA GLU 49 + H VAL 50 OK 77 77 - 100 - 3.6=100 HA ARG 16 - H ASP 18 OK 41 87 - 48 - 3.0/6084=14, 193/4.6=11...(10) HA LEU 17 - H VAL 50 OK 36 78 - 47 - 251=6, 3.0/6127=5...(15) HA GLU 49 - H ASP 18 OK 31 100 - 31 - 8123/4.1=6, 1592/4.5=5...(10) HA ARG 16 - H VAL 50 OK 30 61 - 48 - 8151/3.9=8, 8153/3.9=7...(19) HA LYS 37 - H ASP 18 OK 22 96 - 23 - 254/4.1=4, 264/4.1=4...(6) HA GLU 72 - H VAL 50 OK 20 75 - 27 - 3.6/6619=5, 2403/4.6=4...(9) HA LYS 37 - H VAL 50 OK 16 71 - 23 - 8151/3.9=4, 8153/3.9=3...(6) HA GLU 72 - H ASP 18 OK 15 99 - 15 - 193/4.6=4, 192/4.5=2...(4) HA CYS 54 - H VAL 50 OK 15 76 - 19 - 8264/3.9=4, 6643/4.6=4...(5) HA CYS 54 - H ASP 18 OK 13 99 - 12 - 264/4.1=3, 273/4.1=2...(4) Peak 6126 from nnoeabs.peaks (1.17, 8.07, 119.38 ppm; 4.19 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 17 + H ASP 18 OK 100 100 - 100 - 4.1=100 QG2 VAL 53 - H VAL 50 OK 42 74 - 57 - 8223/3.0=13, 8123/3.6=8...(15) HB2 LEU 17 - H VAL 50 OK 33 78 - 43 - 1.8/6127=7, 8123/3.6=7...(9) QG2 VAL 53 - H ASP 18 OK 28 98 - 29 - 274/4.1=7, 6112/4.5=7...(5) QG2 THR 55 - H ASP 18 OK 12 90 - 14 - 253/3.6=3, 274/4.1=3, 6112/4.5=3 QG2 THR 55 - H VAL 50 poor 7 65 - 10 - 8123/3.6=3, 8834/3.0=1 Peak 6127 from nnoeabs.peaks (2.17, 8.07, 119.38 ppm; 3.60 A): 4 out of 8 assignments used, quality = 0.90: * HB3 LEU 17 + H ASP 18 OK 84 100 - 84 - 4.1=67, 6113/4.5=13...(11) HB3 LEU 17 + H VAL 50 OK 24 78 - 30 - 272=6, 1.8/263=5...(8) HB2 GLN 83 + H ASP 18 OK 12 81 - 15 - 3.0/6121=4, 254/3.6=3...(5) HB3 GLN 83 + H ASP 18 OK 12 78 - 15 - 3.0/6121=4, 254/3.6=3...(5) HB3 MET 59 - H ASP 18 poor 7 65 - 11 - 3.0/6121=3, 266/4.1=2...(4) HB2 GLN 83 - H VAL 50 lone 2 56 - 4 - HB3 GLN 83 - H VAL 50 lone 2 54 - 4 - HB3 MET 59 - H VAL 50 lone 2 44 - 4 - Peak 6128 from nnoeabs.peaks (1.49, 8.07, 119.38 ppm; 4.06 A): 3 out of 10 assignments used, quality = 0.93: * HG LEU 17 + H ASP 18 OK 71 100 - 71 - 3.0/6127=20, 2.1/6130=13...(13) QB ALA 15 + H ASP 18 OK 69 92 - 75 - 2.1/6121=21, 7272/4.0=17...(12) HG LEU 17 + H VAL 50 OK 28 78 - 36 - 2.1/6130=6, 2.1/288=6...(10) HG13 ILE 33 - H ASP 18 OK 28 92 - 30 - 7370/4.6=5, 267/4.1=4...(9) QB ALA 45 - H VAL 50 OK 18 40 - 44 - 8072/3.9=9, 3.6/8140=7...(9) QB ALA 15 - H VAL 50 OK 14 66 - 22 - 3.6/6122=4, 2.1/6121=4...(7) QB ALA 79 - H VAL 50 OK 11 52 - 20 - ~7106=4, ~2589=4...(9) QB ALA 45 - H ASP 18 OK 10 60 - 17 - 8068/4.1=3, 8080/4.5=3...(7) HG13 ILE 33 - H VAL 50 poor 8 66 - 12 - 7749/3.9=1, 2.1/7374=1 QB ALA 79 - H ASP 18 lone 4 76 - 6 - Peak 6129 from nnoeabs.peaks (0.74, 8.07, 119.38 ppm; 4.93 A): 3 out of 14 assignments used, quality = 0.97: * QD1 LEU 17 + H ASP 18 OK 85 100 - 86 - 3.1/6127=25, 2.1/6130=19...(15) QD1 LEU 20 + H ASP 18 OK 58 90 - 65 - 8972/4.1=17, 7446/3.6=11...(15) QD1 ILE 22 + H ASP 18 OK 45 78 - 58 - 7487/4.0=24, 7488/4.0=14...(12) QD1 LEU 17 - H VAL 50 OK 44 78 - 57 - 7320/3.9=9, 288=9...(12) QD2 LEU 20 - H ASP 18 OK 35 63 - 56 - 4.7/6156=8, 8973/4.1=7...(16) QD1 LEU 20 - H VAL 50 OK 31 65 - 47 - 7442/3.9=9, 7441/3.9=8...(12) QD1 ILE 22 - H VAL 50 OK 21 54 - 39 - 576/4.6=8, 8177/3.9=6...(13) HG3 LYS 51 - H VAL 50 OK 17 44 - 38 - 5.0/6644=13, 8177/3.9=5...(10) QD2 LEU 20 - H VAL 50 OK 16 42 - 39 - 8177/3.9=7, 8176/3.9=7...(11) HG3 LYS 51 - H ASP 18 OK 16 65 - 24 - 5.0/6644=4, 7367/4.6=2...(11) HG2 LYS 51 - H VAL 50 OK 16 42 - 37 - 5.0/6644=13, 8177/3.9=5...(10) HG2 LYS 51 - H ASP 18 OK 15 63 - 23 - 5.0/6644=4, 7367/4.6=2...(11) QG2 ILE 38 - H ASP 18 OK 13 60 - 22 - 7367/4.6=3, 7361/4.0=2...(9) QG2 ILE 38 - H VAL 50 OK 12 40 - 31 - 8177/3.9=6, 8176/3.9=6...(9) Peak 6130 from nnoeabs.peaks (0.85, 8.07, 119.38 ppm; 4.98 A): 4 out of 6 assignments used, quality = 0.92: * QD2 LEU 17 + H ASP 18 OK 82 100 - 82 - 3.1/6127=25, 6116/4.5=23...(11) QD2 LEU 17 + H VAL 50 OK 38 78 - 48 - 296=8, 2.1/288=8...(10) QD2 LEU 62 + H ASP 18 OK 21 83 - 25 - 278/4.1=6, 269/4.1=5...(6) QD2 LEU 41 + H ASP 18 OK 13 76 - 17 - 269/4.1=4, 278/4.1=3...(4) QD2 LEU 62 - H VAL 50 lone 6 58 - 10 - 8458/4.6=3 QD2 LEU 41 - H VAL 50 lone 3 52 - 6 - Peak 6131 from nnoeabs.peaks (4.34, 8.07, 119.38 ppm; 3.57 A): 1 out of 14 assignments used, quality = 1.00: * HA ASP 18 + H ASP 18 OK 100 100 - 100 - 3.0=100 HA ASP 18 - H VAL 50 OK 20 78 - 25 - 3.6/6134=6, 304=6...(6) HA LYS 84 - H ASP 18 OK 15 97 - 15 - 3.0/6135=2, ~7352=2...(6) HA GLU 64 - H ASP 18 OK 13 89 - 14 - 2108=2, 3.0/6875=2...(7) HB3 SER 46 - H ASP 18 lone 8 93 - 9 - 3.9/8140=1, ~1556=1...(4) HA MET 27 - H ASP 18 lone 7 87 - 8 - 2.9/6295=2, 4.8/692=1 HB3 SER 46 - H VAL 50 lone 7 68 - 10 - 3.9/8140=5, 8083/6624=2 HA VAL 69 - H ASP 18 lone 7 98 - 6 - HB2 SER 24 - H ASP 18 lone 6 97 - 7 - 4.3/6270=2 HB2 SER 24 - H VAL 50 lone 6 72 - 8 - 4.3/6270=3, 7526/3.9=1 HA LYS 84 - H VAL 50 lone 5 73 - 7 - 3.0/6135=1 HA MET 27 - H VAL 50 lone 4 61 - 7 - 2.9/6295=3, 4.8/692=2 HA VAL 69 - H VAL 50 lone 3 74 - 3 - HA GLU 64 - H VAL 50 lone 2 63 - 3 - Peak 6132 from nnoeabs.peaks (2.65, 8.07, 119.38 ppm; 3.64 A): 2 out of 2 assignments used, quality = 0.90: * HB2 ASP 18 + H ASP 18 OK 88 100 - 88 - 4.0=75, 1.8/6133=31...(6) HB2 ASP 18 + H VAL 50 OK 17 78 - 22 - 313=6, 1.8/6133=6...(5) Peak 6133 from nnoeabs.peaks (2.82, 8.07, 119.38 ppm; 3.23 A): 2 out of 4 assignments used, quality = 0.76: * HB3 ASP 18 + H ASP 18 OK 72 100 - 72 - 4.0=53, 1.8/6132=25...(6) HB3 ASP 18 + H VAL 50 OK 14 78 - 18 - 319=5, 1.8/6132=5...(4) HE2 LYS 37 - H ASP 18 lone 8 83 - 10 - 307/3.0=2, 6144/4.6=2...(4) HE2 LYS 37 - H VAL 50 lone 2 58 - 4 - Peak 6134 from nnoeabs.peaks (7.77, 8.07, 119.38 ppm; 3.65 A): 2 out of 4 assignments used, quality = 0.83: * H ILE 19 + H ASP 18 OK 76 100 - 76 - 4.6=49, 6143/4.0=20...(11) H ILE 19 + H VAL 50 OK 30 78 - 39 - 8144/3.9=10, 6141=10...(10) HE1 HIS 23 - H ASP 18 lone 6 78 - 8 - 308/3.0=2, 317/4.0=2, 323/4.0=2 HE1 HIS 23 - H VAL 50 lone 3 54 - 6 - 8144/3.9=3 Peak 6135 from nnoeabs.peaks (8.21, 8.07, 119.38 ppm; 4.26 A): 7 out of 8 assignments used, quality = 0.92: * H LEU 20 + H ASP 18 OK 60 100 - 60 - 6158/4.6=22, 6156=12...(14) H LEU 20 + H VAL 50 OK 34 78 - 43 - 8143/3.9=9, 6156=7...(13) H GLY 52 + H VAL 50 OK 30 66 - 45 - 6665/4.6=17, 6664/3.0=9...(8) H GLY 52 + H ASP 18 OK 25 92 - 27 - 6662/3.6=6, 6151/4.6=4...(6) H LYS 84 + H ASP 18 OK 24 92 - 25 - 7352/3.0=5, 3.6/6121=4...(7) H ARG 66 + H ASP 18 OK 22 99 - 22 - 7352/3.0=4, 6892=4...(5) H LYS 84 + H VAL 50 OK 10 66 - 16 - 1593/3.6=3, 8143/3.9=2 H ARG 66 - H VAL 50 poor 9 76 - 11 - 8143/3.9=2, 1593/3.6=2 Peak 6136 from nnoeabs.peaks (7.77, 7.77, 119.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 19 + H ILE 19 OK 100 100 - 100 Peak 6137 from nnoeabs.peaks (4.26, 7.77, 119.15 ppm; 4.94 A): 3 out of 3 assignments used, quality = 0.82: * HA ALA 15 + H ILE 19 OK 71 100 - 71 - 178/4.5=32, 177/4.5=31...(7) HA GLN 83 + H ILE 19 OK 22 93 - 24 - 3.6/6151=5, 6121/4.6=4...(7) HA MET 59 + H ILE 19 OK 18 100 - 18 - 6121/4.6=4, 312/4.5=3...(5) Peak 6138 from nnoeabs.peaks (3.93, 7.77, 119.15 ppm; 4.06 A): 5 out of 7 assignments used, quality = 0.90: * HA ARG 16 + H ILE 19 OK 61 100 - 62 - 193=27, 3.6/6139=10...(12) HA LEU 17 + H ILE 19 OK 45 87 - 52 - 3.6/6134=19, 3.0/6139=11...(13) HA LYS 37 + H ILE 19 OK 25 99 - 25 - 6154/4.6=5, 334/3.8=3...(10) HA GLU 72 + H ILE 19 OK 24 97 - 24 - 193=10, 334/3.8=3...(5) HA GLU 49 + H ILE 19 OK 14 76 - 19 - 3.6/6139=8, 1593/4.6=3...(5) HA CYS 54 - H ILE 19 poor 9 73 - 12 - 8264/4.8=2, 6154/4.6=2...(4) HB2 SER 46 - H ILE 19 lone 4 68 - 6 - 1.8/6142=1, 1556/3.6=1 Peak 6139 from nnoeabs.peaks (8.05, 7.77, 119.15 ppm; 3.70 A): 3 out of 4 assignments used, quality = 0.88: H ASP 18 + H ILE 19 OK 56 73 - 76 - 4.6=51, 4.0/6143=21...(9) * H LEU 17 + H ILE 19 OK 53 100 - 53 - 3.6/193=14, 4.5/6134=12...(18) H VAL 50 + H ILE 19 OK 42 100 - 42 - 3.9/8144=11, 6134=10...(12) H LYS 26 - H ILE 19 lone 7 97 - 8 - 7375/4.0=2, 7551/3.6=1 Peak 6140 from nnoeabs.peaks (3.95, 7.77, 119.15 ppm; 4.07 A): 6 out of 6 assignments used, quality = 0.90: * HA LEU 17 + H ILE 19 OK 52 100 - 52 - 3.6/6134=19, 3.0/6139=11...(13) HA ARG 16 + H ILE 19 OK 50 87 - 58 - 193=24, 3.6/6139=10...(12) HA LYS 37 + H ILE 19 OK 22 96 - 23 - 6155/4.6=4, 334/3.8=3...(11) HA GLU 72 + H ILE 19 OK 22 99 - 22 - 193=9, 334/3.8=2...(6) HA GLU 49 + H ILE 19 OK 20 100 - 20 - 3.6/6139=8, 1593/4.6=4...(5) HA CYS 54 + H ILE 19 OK 14 99 - 14 - 8264/4.8=3, 6155/4.6=3...(4) Peak 6141 from nnoeabs.peaks (8.07, 7.77, 119.15 ppm; 3.51 A): 4 out of 6 assignments used, quality = 0.88: * H ASP 18 + H ILE 19 OK 70 100 - 70 - 4.6=43, 4.0/6143=19...(10) H LEU 17 + H ILE 19 OK 35 73 - 48 - 3.6/193=12, 4.5/6134=11...(15) H VAL 50 + H ILE 19 OK 31 81 - 39 - 6134=12, 3.9/8144=9...(10) H GLU 14 + H ILE 19 OK 13 95 - 14 - 4.0/351=2, 304/3.6=2...(7) H ARG 65 - H ILE 19 lone 7 71 - 9 - 4.7/6151=2, 6890/4.6=1...(4) H LYS 26 - H ILE 19 lone 6 95 - 7 - 7375/4.0=1, 304/3.6=1 Peak 6142 from nnoeabs.peaks (4.34, 7.77, 119.15 ppm; 4.21 A): 1 out of 7 assignments used, quality = 1.00: * HA ASP 18 + H ILE 19 OK 100 100 - 100 - 3.6=100 HA LYS 84 - H ILE 19 OK 15 97 - 16 - 3.0/6151=5, 320/4.5=2...(6) HB2 SER 24 - H ILE 19 OK 10 97 - 10 - 7526/4.0=2, 6157/4.6=1 HA VAL 69 - H ILE 19 lone 9 98 - 9 - 6157/4.6=2, 320/4.5=1 HA GLU 64 - H ILE 19 lone 9 89 - 10 - 6157/4.6=2, 2108/4.6=2...(5) HB3 SER 46 - H ILE 19 lone 6 93 - 7 - 6131/4.6=1 HA MET 27 - H ILE 19 lone 6 87 - 6 - Peak 6143 from nnoeabs.peaks (2.65, 7.77, 119.15 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.85: * HB2 ASP 18 + H ILE 19 OK 85 100 - 85 - 4.5=61, 1.8/6144=34...(10) Peak 6144 from nnoeabs.peaks (2.82, 7.77, 119.15 ppm; 3.69 A): 2 out of 2 assignments used, quality = 0.84: * HB3 ASP 18 + H ILE 19 OK 82 100 - 82 - 4.5=56, 1.8/6143=35...(9) HE2 LYS 37 + H ILE 19 OK 12 83 - 14 - 307/3.6=3, 7834/4.9=2...(7) Peak 6145 from nnoeabs.peaks (3.74, 7.77, 119.15 ppm; 3.60 A): 1 out of 7 assignments used, quality = 1.00: * HA ILE 19 + H ILE 19 OK 100 100 - 100 - 3.0=100 HA GLU 75 - H ILE 19 OK 34 97 - 35 - 3.6/6176=5, 3.0/351=5...(12) HA VAL 81 - H ILE 19 OK 21 100 - 21 - 324=6, 344/4.0=2...(4) HA LEU 35 - H ILE 19 OK 16 90 - 18 - 344/4.0=3, 336/3.8=3...(7) HA ARG 36 - H ILE 19 OK 12 99 - 12 - 6159/4.6=2, 344/4.0=1, 336/3.8=1 HD2 PRO 11 - H ILE 19 lone 7 78 - 8 - 336/3.8=1, 344/4.0=1 HA ALA 57 - H ILE 19 lone 6 81 - 7 - Peak 6146 from nnoeabs.peaks (1.98, 7.77, 119.15 ppm; 2.79 A): 4 out of 14 assignments used, quality = 0.93: * HB ILE 19 + H ILE 19 OK 68 100 - 68 - 3.8=38, 4.5/6158=9...(15) HG12 ILE 19 + H ILE 19 OK 60 100 - 60 - 4.8=19, 3.0/335=14...(14) HB2 LEU 20 + H ILE 19 OK 26 92 - 29 - 4.0/6158=11, 4.4/6176=4...(7) HB2 GLU 75 + H ILE 19 OK 21 98 - 22 - 351=4, 3.0/6145=3...(8) HG2 GLU 75 - H ILE 19 OK 17 89 - 20 - 3.0/351=3, 2507/3.0=3...(7) HB2 LYS 21 - H ILE 19 OK 16 100 - 16 - 4.0/6176=4, 442/3.6=3...(4) HB2 GLU 14 - H ILE 19 OK 13 97 - 13 - 351=3, 1.8/351=2...(4) HB3 GLU 14 - H ILE 19 poor 8 71 - 12 - 1.8/351=2, 351=2 HB2 GLU 13 - H ILE 19 lone 5 100 - 5 - HG2 GLU 13 - H ILE 19 lone 3 95 - 3 - HB2 ARG 63 - H ILE 19 lone 3 100 - 3 - HB3 ARG 63 - H ILE 19 lone 3 100 - 3 - HB3 HIS 4 - H ILE 19 lone 1 100 - 1 - HG3 PRO 43 - H ILE 19 lone 1 68 - 1 - Peak 6147 from nnoeabs.peaks (1.00, 7.77, 119.15 ppm; 3.63 A): 2 out of 6 assignments used, quality = 0.97: * QG2 ILE 19 + H ILE 19 OK 94 100 - 94 - 4.0=75, 2.1/335=29...(18) HG13 ILE 22 + H ILE 19 OK 50 97 - 52 - 2.1/7478=13, 3.2/7477=8...(15) QG1 VAL 50 - H ILE 19 OK 42 100 - 42 - 8144=13, 3.9/6139=6...(10) HG13 ILE 38 - H ILE 19 OK 34 99 - 34 - 7892/3.0=5, 338/3.8=4...(13) QD1 LEU 29 - H ILE 19 OK 14 100 - 14 - 338/3.8=2, 327/3.0=2...(5) QG2 VAL 69 - H ILE 19 lone 5 76 - 6 - 3.2/6142=1 Peak 6148 from nnoeabs.peaks (1.98, 7.77, 119.15 ppm; 2.79 A): 4 out of 14 assignments used, quality = 0.93: HB ILE 19 + H ILE 19 OK 68 100 - 68 - 3.8=38, 4.5/6158=9...(15) * HG12 ILE 19 + H ILE 19 OK 60 100 - 60 - 4.8=19, 3.0/335=14...(14) HB2 LEU 20 + H ILE 19 OK 27 93 - 29 - 4.0/6158=11, 4.4/6176=4...(7) HB2 GLU 75 + H ILE 19 OK 21 97 - 22 - 351=4, 3.0/6145=3...(8) HG2 GLU 75 - H ILE 19 OK 17 87 - 20 - 3.0/351=3, 2507/3.0=3...(7) HB2 LYS 21 - H ILE 19 OK 16 100 - 16 - 4.0/6176=4, 442/3.6=3 HB2 GLU 14 - H ILE 19 OK 13 98 - 13 - 351=3, 1.8/351=2...(4) HB3 GLU 14 - H ILE 19 poor 9 73 - 12 - 1.8/351=2, 351=2 HB2 GLU 13 - H ILE 19 lone 5 100 - 5 - HG2 GLU 13 - H ILE 19 lone 3 93 - 3 - HB2 ARG 63 - H ILE 19 lone 3 100 - 3 - HB3 ARG 63 - H ILE 19 lone 3 100 - 3 - HB3 HIS 4 - H ILE 19 lone 1 99 - 1 - HG3 PRO 43 - H ILE 19 lone 1 65 - 1 - Peak 6149 from nnoeabs.peaks (1.10, 7.77, 119.15 ppm; 3.54 A): 4 out of 4 assignments used, quality = 0.94: * HG13 ILE 19 + H ILE 19 OK 82 100 - 82 - 4.8=39, 3.0/335=23...(15) HG12 ILE 33 + H ILE 19 OK 46 99 - 47 - 359=11, 348/4.0=6...(13) HG3 ARG 16 + H ILE 19 OK 21 71 - 30 - 4.0/193=11, 359=4...(9) QG1 VAL 53 + H ILE 19 OK 18 95 - 19 - 348/4.0=3, 8231/4.9=2...(6) Peak 6150 from nnoeabs.peaks (0.89, 7.77, 119.15 ppm; 3.76 A): 2 out of 7 assignments used, quality = 0.91: * QD1 ILE 19 + H ILE 19 OK 86 100 - 86 - 4.9=46, 3.2/335=24...(16) QD1 ILE 33 + H ILE 19 OK 39 85 - 46 - 2.1/6149=10, 367=8...(12) QD1 LEU 41 - H ILE 19 OK 18 99 - 18 - 7978/3.0=5, 349/4.0=2...(4) QG1 VAL 78 - H ILE 19 OK 16 85 - 19 - 8838/3.0=3, 349/4.0=3...(8) QD1 LEU 62 - H ILE 19 OK 16 100 - 16 - 349/4.0=2, 330/3.0=2...(6) QD2 LEU 41 - H ILE 19 OK 13 85 - 15 - ~7978=3, 330/3.0=2...(6) QD2 LEU 62 - H ILE 19 OK 10 78 - 13 - 349/4.0=2, 330/3.0=1...(7) Peak 6151 from nnoeabs.peaks (8.21, 7.77, 119.15 ppm; 3.38 A): 4 out of 4 assignments used, quality = 0.83: * H LEU 20 + H ILE 19 OK 69 100 - 69 - 6158=41, 4.5/335=13...(14) H GLY 52 + H ILE 19 OK 21 92 - 23 - 350/4.0=4, 342/3.8=3...(10) H ARG 66 + H ILE 19 OK 16 99 - 16 - 7352/3.6=2, 342/3.8=2...(6) H LYS 84 + H ILE 19 OK 16 92 - 17 - 3.6/6137=3, 7352/3.6=2...(8) Peak 6152 from nnoeabs.peaks (8.69, 7.77, 119.15 ppm; 5.09 A): 3 out of 3 assignments used, quality = 0.90: * H LYS 21 + H ILE 19 OK 77 100 - 77 - 4.6/6158=30, 6176=27...(16) H MET 76 + H ILE 19 OK 51 90 - 56 - 6176=17, 309/3.6=10...(12) H GLY 32 + H ILE 19 OK 16 99 - 16 - 309/3.6=5, 6171/4.6=5 Peak 6153 from nnoeabs.peaks (8.21, 8.21, 120.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 20 + H LEU 20 OK 100 100 - 100 Peak 6154 from nnoeabs.peaks (3.93, 8.21, 120.81 ppm; 3.62 A): 6 out of 7 assignments used, quality = 0.87: HA LEU 17 + H LEU 20 OK 45 87 - 52 - 259=9, 3.9/6170=8...(17) * HA ARG 16 + H LEU 20 OK 40 100 - 41 - 193/4.6=10, 334/4.5=6...(12) HA LYS 37 + H LEU 20 OK 34 99 - 34 - 1185/4.0=5, 259=5...(11) HA GLU 72 + H LEU 20 OK 16 97 - 16 - 193/4.6=4, 7316=2...(4) HA GLU 49 + H LEU 20 OK 15 76 - 19 - 1593=4, 3.6/6156=3...(7) HA CYS 54 + H LEU 20 OK 15 73 - 20 - 3.6/8260=3, 3.0/6696=3...(8) HB2 SER 46 - H LEU 20 lone 3 68 - 5 - Peak 6155 from nnoeabs.peaks (3.95, 8.21, 120.81 ppm; 3.88 A): 6 out of 6 assignments used, quality = 0.93: * HA LEU 17 + H LEU 20 OK 61 100 - 61 - 259=13, 3.9/6170=9...(17) HA ARG 16 + H LEU 20 OK 38 87 - 45 - 193/4.6=10, 334/4.5=6...(15) HA LYS 37 + H LEU 20 OK 38 96 - 39 - 259=7, 1185/4.0=6...(11) HA GLU 49 + H LEU 20 OK 26 100 - 26 - 1593=7, 8122/4.0=4...(8) HA CYS 54 + H LEU 20 OK 25 99 - 25 - 3.6/8260=4, 3.0/6696=3...(10) HA GLU 72 + H LEU 20 OK 18 99 - 18 - 193/4.6=4, 7316=2...(7) Peak 6156 from nnoeabs.peaks (8.07, 8.21, 120.81 ppm; 4.70 A): 5 out of 6 assignments used, quality = 0.93: * H ASP 18 + H LEU 20 OK 66 100 - 66 - 4.6/6158=26, 6135=14...(13) H LEU 17 + H LEU 20 OK 45 73 - 61 - 3.0/259=13, 4.5/6170=11...(15) H VAL 50 + H LEU 20 OK 41 81 - 51 - 3.9/8143=10, 6135=8...(14) H GLU 14 + H LEU 20 OK 24 95 - 25 - 6060/3.0=6, 3.0/6165=5...(8) H ARG 65 + H LEU 20 OK 20 71 - 28 - 6890=4, 4.6/8508=4...(9) H LYS 26 - H LEU 20 lone 9 95 - 9 - 7375/4.1=3, 6141/4.6=1 Peak 6157 from nnoeabs.peaks (4.34, 8.21, 120.81 ppm; 5.81 A): 7 out of 7 assignments used, quality = 0.95: * HA ASP 18 + H LEU 20 OK 80 100 - 81 - 3.6/6158=41, 309/4.6=23...(12) HA GLU 64 + H LEU 20 OK 27 89 - 30 - 3.0/8508=7, 3.0/8506=6...(7) HA LYS 84 + H LEU 20 OK 27 97 - 27 - 6142/4.6=4, 6175/4.6=4...(9) HB2 SER 24 + H LEU 20 OK 21 97 - 22 - 6175/4.6=8, 7526/4.1=4...(4) HA VAL 69 + H LEU 20 OK 21 98 - 21 - 6175/4.6=4, 8607/4.0=3...(6) HB3 SER 46 + H LEU 20 OK 13 93 - 13 - 1560/3.0=2, ~1550=2...(5) HA MET 27 + H LEU 20 OK 11 87 - 13 - 7576/4.1=2, 6142/4.6=1 Peak 6158 from nnoeabs.peaks (7.77, 8.21, 120.81 ppm; 3.45 A): 2 out of 2 assignments used, quality = 0.74: * H ILE 19 + H LEU 20 OK 71 100 - 71 - 4.6=43, 335/4.5=14...(14) HE1 HIS 23 + H LEU 20 OK 11 78 - 14 - 343/4.1=4, 324/3.6=3...(4) Peak 6159 from nnoeabs.peaks (3.74, 8.21, 120.81 ppm; 4.61 A): 1 out of 7 assignments used, quality = 1.00: * HA ILE 19 + H LEU 20 OK 100 100 - 100 - 3.6=100 HA GLU 75 - H LEU 20 OK 40 97 - 41 - 3.6/6171=10, 344/4.1=6...(11) HA LEU 35 - H LEU 20 OK 32 90 - 36 - 7778/4.7=10, 344/4.1=4...(9) HA ARG 36 - H LEU 20 OK 30 99 - 30 - 7816/4.7=9, 7816/6170=4...(9) HA VAL 81 - H LEU 20 OK 22 100 - 22 - 324/4.6=4, 331=4...(5) HA ALA 57 - H LEU 20 poor 8 81 - 10 - 4.8/6165=1, 344/4.1=1 HD2 PRO 11 - H LEU 20 lone 7 78 - 9 - 344/4.1=2, 336/4.5=1 Peak 6160 from nnoeabs.peaks (1.98, 8.21, 120.81 ppm; 3.05 A): 3 out of 14 assignments used, quality = 0.94: HB2 LEU 20 + H LEU 20 OK 66 92 - 72 - 4.0=45, 1.8/6167=14...(13) * HB ILE 19 + H LEU 20 OK 64 100 - 64 - 4.5=32, 3.8/6158=14...(13) HG12 ILE 19 + H LEU 20 OK 47 100 - 47 - 4.8/6158=10, 3.0/342=9...(14) HB2 LYS 21 - H LEU 20 OK 26 100 - 26 - 4.0/6171=8, 4.6/6199=3...(8) HB2 GLU 75 - H LEU 20 OK 17 98 - 17 - 4.1/6171=4, 351/4.6=2...(6) HB2 GLU 14 - H LEU 20 OK 17 97 - 17 - 3.0/6165=2, 377/3.0=2...(6) HG2 GLU 75 - H LEU 20 OK 12 89 - 14 - 5.0/6171=3, 2507/3.6=3...(5) HB3 GLU 14 - H LEU 20 OK 11 71 - 16 - 3.0/6165=2, 377/3.0=2...(5) HB2 GLU 13 - H LEU 20 lone 7 100 - 7 - 4.4/6156=1 HB2 ARG 63 - H LEU 20 lone 5 100 - 5 - 4.7/8508=1 HB3 ARG 63 - H LEU 20 lone 5 100 - 5 - 4.7/8508=1 HG2 GLU 13 - H LEU 20 lone 5 95 - 5 - HB3 HIS 4 - H LEU 20 lone 1 100 - 1 - HG3 PRO 43 - H LEU 20 lone 1 68 - 1 - Peak 6161 from nnoeabs.peaks (1.00, 8.21, 120.81 ppm; 3.48 A): 3 out of 6 assignments used, quality = 0.96: * QG2 ILE 19 + H LEU 20 OK 86 100 - 86 - 4.1=60, 4.0/6158=17...(18) QG1 VAL 50 + H LEU 20 OK 47 100 - 47 - 8143=9, 8144/4.6=8...(14) HG13 ILE 38 + H LEU 20 OK 42 99 - 42 - 7429/3.0=7, 1.8/6168=5...(15) HG13 ILE 22 - H LEU 20 OK 33 97 - 34 - 2.1/6169=5, 327/3.6=4...(12) QD1 LEU 29 - H LEU 20 OK 17 100 - 17 - 7429/3.0=3, 7441/4.7=2...(6) QG2 VAL 69 - H LEU 20 lone 7 76 - 9 - 3.2/6157=1 Peak 6162 from nnoeabs.peaks (1.98, 8.21, 120.81 ppm; 3.05 A): 3 out of 14 assignments used, quality = 0.94: HB2 LEU 20 + H LEU 20 OK 67 93 - 72 - 4.0=45, 1.8/6167=14...(13) HB ILE 19 + H LEU 20 OK 64 100 - 64 - 4.5=32, 3.8/6158=14...(13) * HG12 ILE 19 + H LEU 20 OK 47 100 - 48 - 4.8/6158=10, 3.0/342=9...(13) HB2 LYS 21 - H LEU 20 OK 26 100 - 27 - 4.0/6171=8, 4.6/6199=3...(8) HB2 GLU 14 - H LEU 20 OK 17 98 - 17 - 3.0/6165=2, 377/3.0=2...(6) HB2 GLU 75 - H LEU 20 OK 17 97 - 17 - 4.1/6171=4, 351/4.6=2...(6) HG2 GLU 75 - H LEU 20 OK 12 87 - 14 - 5.0/6171=3, 2507/3.6=3...(5) HB3 GLU 14 - H LEU 20 OK 12 73 - 16 - 3.0/6165=2, 377/3.0=2...(5) HB2 GLU 13 - H LEU 20 lone 7 100 - 7 - 4.4/6156=1 HB2 ARG 63 - H LEU 20 lone 5 100 - 5 - 4.7/8508=1 HB3 ARG 63 - H LEU 20 lone 5 100 - 5 - 4.7/8508=1 HG2 GLU 13 - H LEU 20 lone 5 93 - 5 - HB3 HIS 4 - H LEU 20 lone 1 99 - 1 - HG3 PRO 43 - H LEU 20 lone 1 65 - 1 - Peak 6163 from nnoeabs.peaks (1.10, 8.21, 120.81 ppm; 4.96 A): 3 out of 4 assignments used, quality = 0.94: * HG13 ILE 19 + H LEU 20 OK 84 100 - 84 - 4.8/6158=28, 3.0/342=23...(16) HG12 ILE 33 + H LEU 20 OK 46 99 - 47 - 348/4.1=11, 340/4.5=10...(8) QG1 VAL 53 + H LEU 20 OK 32 95 - 34 - 8233/4.7=5, 348/4.1=5...(9) HG3 ARG 16 - H LEU 20 OK 24 71 - 33 - 4.0/6154=9, 348/4.1=6...(7) Peak 6164 from nnoeabs.peaks (0.89, 8.21, 120.81 ppm; 4.63 A): 3 out of 7 assignments used, quality = 0.93: * QD1 ILE 19 + H LEU 20 OK 84 100 - 85 - 4.9/6158=24, 3.2/342=20...(19) QD1 ILE 33 + H LEU 20 OK 35 85 - 41 - 2.1/6163=8, 349/4.1=8...(8) QD1 LEU 41 + H LEU 20 OK 29 99 - 30 - 7978/3.6=6, 7986/4.0=5...(8) QD1 LEU 62 - H LEU 20 OK 25 100 - 25 - 349/4.1=3, 7440/4.7=3...(9) QG1 VAL 78 - H LEU 20 OK 17 85 - 20 - 8838/3.6=4, 349/4.1=4...(5) QD2 LEU 41 - H LEU 20 OK 15 85 - 17 - 349/4.1=2, 330/3.6=2...(7) QD2 LEU 62 - H LEU 20 OK 15 78 - 19 - 3.9/8466=3, 349/4.1=2...(8) Peak 6165 from nnoeabs.peaks (3.89, 8.21, 120.81 ppm; 3.56 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 20 + H LEU 20 OK 100 100 - 100 - 3.0=100 HA GLU 14 - H LEU 20 OK 23 100 - 23 - 388/4.0=3, 397/4.0=2...(10) HA2 GLY 52 - H LEU 20 OK 20 90 - 23 - 1754=4, 397/4.0=3...(11) HA VAL 67 - H LEU 20 OK 20 100 - 20 - 3.0/6909=3, 397/4.0=2...(10) HA GLU 40 - H LEU 20 OK 12 85 - 15 - 421/4.7=2, 397/4.0=2...(6) HA GLU 56 - H LEU 20 lone 9 97 - 9 - 397/4.0=1, 388/4.0=1 HB2 SER 46 - H LEU 20 lone 6 90 - 6 - Peak 6166 from nnoeabs.peaks (2.00, 8.21, 120.81 ppm; 3.16 A): 3 out of 12 assignments used, quality = 0.95: * HB2 LEU 20 + H LEU 20 OK 76 100 - 76 - 4.0=50, 1.8/6167=15...(13) HB ILE 19 + H LEU 20 OK 62 92 - 68 - 4.5=35, 3.8/6158=15...(14) HG12 ILE 19 + H LEU 20 OK 47 93 - 50 - 4.8/6158=10, 3.0/342=10...(14) HB2 LYS 21 - H LEU 20 OK 26 92 - 28 - 4.0/6171=9, 4.6/6199=3...(9) HB2 GLU 14 - H LEU 20 OK 18 100 - 18 - 3.0/6165=3, 377/3.0=2...(9) HB3 GLU 14 - H LEU 20 OK 17 97 - 17 - 3.0/6165=3, 152/3.0=2...(6) HB2 GLU 75 - H LEU 20 OK 13 73 - 18 - 4.1/6171=4, 351/4.6=2...(6) HB2 GLU 13 - H LEU 20 lone 7 89 - 7 - 4.4/6156=1 HB2 ARG 63 - H LEU 20 lone 5 87 - 5 - 4.7/8508=2 HB3 ARG 63 - H LEU 20 lone 4 85 - 5 - 4.7/8508=2 HG2 GLU 13 - H LEU 20 lone 3 63 - 5 - HB3 HIS 4 - H LEU 20 lone 1 83 - 1 - Peak 6167 from nnoeabs.peaks (1.37, 8.21, 120.81 ppm; 3.76 A): 1 out of 5 assignments used, quality = 0.95: * HB3 LEU 20 + H LEU 20 OK 95 100 - 95 - 4.0=85, 1.8/387=19...(12) HG3 LYS 37 - H LEU 20 OK 32 97 - 33 - 378/3.0=7, 390/4.0=6...(9) QB ALA 61 - H LEU 20 OK 16 78 - 20 - 8426=3, 2.1/8430=3...(6) QB ALA 48 - H LEU 20 OK 14 98 - 14 - 378/3.0=2, 390/4.0=2...(5) HG2 LYS 80 - H LEU 20 lone 6 68 - 8 - 378/3.0=1, 423/4.7=1, 390/4.0=1 Peak 6168 from nnoeabs.peaks (1.62, 8.21, 120.81 ppm; 3.40 A): 5 out of 13 assignments used, quality = 0.93: * HG LEU 20 + H LEU 20 OK 71 100 - 71 - 5.3=26, 2.1/6170=18...(13) HG12 ILE 38 + H LEU 20 OK 38 100 - 38 - 1.8/6161=6, 404=4...(15) HB2 LYS 51 + H LEU 20 OK 31 93 - 33 - 3.0/6169=4, 3.0/6169=4...(15) HD3 LYS 21 + H LEU 20 OK 23 99 - 24 - 6.1/6171=5, 3.6/6160=2...(9) HD2 LYS 21 + H LEU 20 OK 23 99 - 24 - 6.1/6171=5, 3.6/6160=2...(9) HD3 LYS 37 - H LEU 20 OK 22 97 - 23 - 3.0/6167=5, 1254/4.0=4...(7) HG2 ARG 66 - H LEU 20 OK 20 99 - 20 - 2229=2, 1.8/2229=2...(9) HG3 ARG 66 - H LEU 20 OK 20 99 - 19 - 2229=2, 1.8/2229=2...(9) HB3 MET 76 - H LEU 20 OK 15 99 - 15 - 4.0/6171=5, 2540/4.6=2, 1675=2 HG3 LYS 21 - H LEU 20 OK 13 60 - 22 - 4.7/6171=8, 2.9/6160=3...(7) HG LEU 62 - H LEU 20 OK 12 97 - 12 - 2.1/6164=2, 4.3/8466=1...(4) HB3 LEU 29 - H LEU 20 lone 6 65 - 10 - 3.1/6161=2, 883/4.1=2 HG3 ARG 31 - H LEU 20 lone 6 100 - 5 - 969/4.6=1 Peak 6169 from nnoeabs.peaks (0.76, 8.21, 120.81 ppm; 3.57 A): 4 out of 6 assignments used, quality = 0.97: * QD2 LEU 20 + H LEU 20 OK 82 100 - 82 - 4.7=43, 2.1/6170=21...(13) QD1 ILE 22 + H LEU 20 OK 44 99 - 45 - 7486/3.6=9, 7478/4.6=9...(13) QG2 ILE 38 + H LEU 20 OK 43 100 - 44 - 380/3.0=6, 3.1/6161=5...(15) HG3 LYS 51 + H LEU 20 OK 41 100 - 41 - 380/3.0=5, 7396/4.1=3...(18) HG2 LYS 51 - H LEU 20 OK 41 100 - 41 - 380/3.0=5, 7396/4.1=3...(18) QD1 LEU 17 - H LEU 20 OK 25 63 - 39 - 3.9/259=6, 7349/4.6=5...(15) Peak 6170 from nnoeabs.peaks (0.72, 8.21, 120.81 ppm; 3.66 A): 2 out of 2 assignments used, quality = 0.92: * QD1 LEU 20 + H LEU 20 OK 84 100 - 84 - 4.7=47, 381/3.0=19...(14) QD1 LEU 17 + H LEU 20 OK 50 90 - 56 - 381/3.0=12, 393/4.0=9...(14) Peak 6171 from nnoeabs.peaks (8.69, 8.21, 120.81 ppm; 3.65 A): 3 out of 3 assignments used, quality = 0.88: * H LYS 21 + H LEU 20 OK 76 100 - 76 - 4.6=49, 4.7/6170=11...(14) H MET 76 + H LEU 20 OK 36 90 - 40 - 6178=9, 382/3.0=5...(13) H GLY 32 + H LEU 20 OK 18 99 - 18 - 382/3.0=3, 394/4.0=3...(8) Peak 6173 from nnoeabs.peaks (8.69, 8.69, 120.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LYS 21 + H LYS 21 OK 100 100 - 100 H MET 76 + H MET 76 OK 70 70 - 100 Peak 6174 from nnoeabs.peaks (3.95, 8.69, 120.47 ppm; 4.24 A): 6 out of 12 assignments used, quality = 0.92: * HA LEU 17 + H LYS 21 OK 51 100 - 51 - 3.9/7349=15, 7350=10...(10) HA LYS 37 + H LYS 21 OK 46 96 - 49 - 7350=8, 7446/4.7=7...(15) HA ARG 16 + H MET 76 OK 29 67 - 43 - 2404/4.6=8, 8715/5.0=6...(13) HA LEU 17 + H MET 76 OK 27 84 - 32 - 7350=7, 3.9/7349=5...(12) HA CYS 54 + H LYS 21 OK 23 99 - 23 - 1798/4.6=3, 7446/4.7=3...(7) HA ARG 16 + H LYS 21 OK 22 87 - 25 - 6155/4.6=4, 7446/4.7=4...(6) HA GLU 49 - H LYS 21 OK 20 100 - 20 - 8122/4.4=4, 1593/4.6=4...(4) HA LYS 37 - H MET 76 OK 19 76 - 25 - 7350=4, 7034/4.6=4...(7) HA GLU 72 - H MET 76 OK 18 80 - 23 - 2404/4.6=7, 8715/5.0=3...(7) HA GLU 72 - H LYS 21 OK 13 99 - 13 - 6155/4.6=2, 7446/4.7=1...(5) HA GLU 49 - H MET 76 OK 13 83 - 15 - 7034/4.6=2, 8772/5.0=2...(5) HA CYS 54 - H MET 76 OK 12 82 - 14 - 7034/4.6=3, 8263/4.1=2...(4) Peak 6175 from nnoeabs.peaks (4.34, 8.69, 120.47 ppm; 3.91 A): 7 out of 14 assignments used, quality = 0.93: * HA ASP 18 + H LYS 21 OK 62 100 - 63 - 309=25, 3.6/6176=11...(17) HB2 SER 24 + H LYS 21 OK 49 97 - 51 - ~8975=14, 615/3.0=9...(15) HA ASP 18 + H MET 76 OK 25 84 - 29 - 309=10, 3.6/6176=7...(5) HA LYS 84 + H LYS 21 OK 22 97 - 22 - 454/4.0=3, 442/4.0=3...(8) HA VAL 69 + H LYS 21 OK 22 98 - 22 - 8606/4.7=4, 442/4.0=3...(9) HA GLU 64 + H LYS 21 OK 12 89 - 13 - 442/4.0=2, 454/4.0=2...(4) HB3 SER 46 + H LYS 21 OK 11 93 - 11 - 1560/3.6=1, 454/4.0=1...(4) HB2 SER 24 - H MET 76 poor 10 77 - 13 - 619/3.0=2, 1.8/7062=2, ~613=1 HA MET 27 - H MET 76 poor 9 67 - 14 - 4.1/7066=3, 4.1/7066=3...(5) HA MET 27 - H LYS 21 lone 8 87 - 9 - HA VAL 69 - H MET 76 lone 5 80 - 7 - HA LYS 84 - H MET 76 lone 4 79 - 5 - HA GLU 64 - H MET 76 lone 3 69 - 5 - HB3 SER 46 - H MET 76 lone 2 73 - 2 - Peak 6176 from nnoeabs.peaks (7.77, 8.69, 120.47 ppm; 4.79 A): 3 out of 4 assignments used, quality = 0.86: * H ILE 19 + H LYS 21 OK 72 100 - 72 - 6158/4.6=27, 6152=22...(14) H ILE 19 + H MET 76 OK 44 84 - 53 - 6152=15, 3.6/309=9...(13) HE1 HIS 23 + H LYS 21 OK 12 78 - 16 - 7.5/6222=6, 6158/4.6=4 HE1 HIS 23 - H MET 76 lone 4 59 - 7 - 7.5/6222=3 Peak 6177 from nnoeabs.peaks (3.74, 8.69, 120.47 ppm; 4.65 A): 3 out of 14 assignments used, quality = 0.96: HA GLU 75 + H MET 76 OK 77 77 - 100 - 3.6=100 * HA ILE 19 + H LYS 21 OK 70 100 - 70 - 3.6/6171=21, 3.0/6176=17...(15) HA ILE 19 + H MET 76 OK 47 84 - 56 - 3.0/6176=10, 3.6/6171=10...(16) HA GLU 75 - H LYS 21 OK 43 97 - 45 - 2487=9, 3.0/7049=8...(16) HA LEU 35 - H LYS 21 OK 40 90 - 44 - 7778/4.7=10, 3.8/7456=10...(11) HA ARG 36 - H LYS 21 OK 28 99 - 29 - 7816/4.7=9, 7816/7349=6...(7) HA VAL 81 - H MET 76 OK 25 83 - 30 - 7074/4.6=5, ~7139=4...(12) HD2 PRO 11 - H MET 76 OK 22 59 - 37 - 3.0/7250=9, 3.0/7249=4...(13) HA VAL 81 - H LYS 21 OK 19 100 - 19 - 332/4.6=4, 7372=3...(4) HA LEU 35 - H MET 76 OK 15 70 - 21 - 1074/4.1=4, 3.8/7456=3...(8) HD2 PRO 11 - H LYS 21 OK 14 78 - 17 - 3.0/7250=5, 3.0/7249=2...(5) HA ARG 36 - H MET 76 OK 12 80 - 15 - 7074/4.6=2, 7816/7349=2 HA ALA 57 - H MET 76 poor 9 61 - 14 - 1875/4.6=8 HA ALA 57 - H LYS 21 lone 8 81 - 9 - 6198/4.6=1 Peak 6178 from nnoeabs.peaks (8.21, 8.69, 120.47 ppm; 3.53 A): 5 out of 8 assignments used, quality = 0.91: * H LEU 20 + H LYS 21 OK 72 100 - 72 - 4.6=44, 6170/4.7=10...(14) H LEU 20 + H MET 76 OK 34 84 - 40 - 6171=12, 3.0/382=4...(13) H GLY 52 + H LYS 21 OK 27 92 - 29 - 375/3.6=5, 6665/4.6=4...(9) H ARG 66 + H LYS 21 OK 20 99 - 20 - 375/3.6=3, 396/4.4=3...(7) H LYS 84 + H LYS 21 OK 15 92 - 16 - 3.0/6175=2, 375/3.6=2...(8) H GLY 52 - H MET 76 lone 7 72 - 10 - 4.4/2540=1, 4.5/6194=1 H ARG 66 - H MET 76 lone 6 82 - 8 - H LYS 84 - H MET 76 lone 4 72 - 5 - Peak 6179 from nnoeabs.peaks (3.89, 8.69, 120.47 ppm; 4.14 A): 1 out of 14 assignments used, quality = 1.00: * HA LEU 20 + H LYS 21 OK 100 100 - 100 - 3.6=100 HA LEU 20 - H MET 76 OK 34 84 - 40 - 3.0/6171=10, 382=8...(7) HA GLU 14 - H LYS 21 OK 23 100 - 23 - 388/4.4=3, 421/4.7=3...(9) HA2 GLY 52 - H LYS 21 OK 21 90 - 24 - 3.0/6178=5, 1758/4.6=3...(7) HA VAL 67 - H LYS 21 OK 21 100 - 21 - 3.2/7456=4, 397/4.4=3...(8) HA GLU 40 - H LYS 21 OK 15 85 - 18 - 4.5/7925=4, 421/4.7=3...(7) HA GLU 14 - H MET 76 OK 12 83 - 14 - 4.0/7065=2, 4.0/7065=2...(5) HA GLU 56 - H LYS 21 lone 10 97 - 10 - 421/4.7=1, 397/4.4=1...(4) HB2 SER 46 - H LYS 21 lone 7 90 - 8 - 1.8/6175=2, ~440=1 HA GLU 40 - H MET 76 poor 7 65 - 11 - 4.5/7925=2, 3.6/7054=2 HA VAL 67 - H MET 76 lone 6 83 - 7 - 3.2/7456=1 HA GLU 56 - H MET 76 lone 6 79 - 8 - HA2 GLY 52 - H MET 76 lone 4 70 - 6 - 3.0/6178=1 HB2 SER 46 - H MET 76 lone 2 70 - 2 - Peak 6180 from nnoeabs.peaks (2.00, 8.69, 120.47 ppm; 3.17 A): 4 out of 24 assignments used, quality = 0.95: HB2 LYS 21 + H LYS 21 OK 69 92 - 75 - 4.0=48, 1.8/455=12...(17) * HB2 LEU 20 + H LYS 21 OK 64 100 - 64 - 4.4=37, 4.0/6171=9...(12) HB ILE 19 + H LYS 21 OK 32 92 - 35 - 4.5/6171=8, 3.8/6176=6...(12) HB2 GLU 75 + H MET 76 OK 32 55 - 58 - 4.1=46, 4.0/7049=8...(4) HG12 ILE 19 - H LYS 21 OK 26 93 - 28 - 4.8/6176=5, 4.0/7372=3...(12) HB2 LYS 21 - H MET 76 OK 23 72 - 32 - 443=6, 1.8/455=5...(10) HB2 LEU 20 - H MET 76 OK 22 84 - 26 - 4.0/6171=4, 394=4...(7) HB ILE 19 - H MET 76 OK 16 72 - 22 - 3.8/6176=4, 4.5/6171=4...(8) HB2 GLU 75 - H LYS 21 OK 15 73 - 20 - 4.0/7049=3, 3.0/2487=3...(6) HG12 ILE 19 - H MET 76 OK 13 73 - 18 - 4.8/6176=3, 352/3.6=2...(9) HB2 GLU 14 - H LYS 21 OK 13 100 - 13 - 377/3.6=2, 3.0/6179=1...(4) HB3 GLU 14 - H LYS 21 OK 11 97 - 12 - 377/3.6=2, 3.0/6179=1 HB2 ARG 63 - H LYS 21 lone 7 87 - 8 - 457/4.0=1, 430/3.0=1 HB3 ARG 63 - H LYS 21 lone 7 85 - 8 - 457/4.0=1, 430/3.0=1 HB2 GLU 14 - H MET 76 lone 7 83 - 8 - 3.0/7065=1, 3.0/7065=1 HB3 GLU 14 - H MET 76 lone 6 79 - 8 - 3.0/7065=1, 3.0/7065=1 HB2 GLU 13 - H LYS 21 lone 4 89 - 5 - HB2 ARG 63 - H MET 76 lone 3 67 - 4 - HB3 ARG 63 - H MET 76 lone 3 65 - 4 - HG2 GLU 13 - H LYS 21 lone 2 63 - 4 - HB2 GLU 13 - H MET 76 lone 2 69 - 3 - HG2 GLU 13 - H MET 76 lone 1 46 - 2 - HB3 HIS 4 - H LYS 21 lone 1 83 - 1 - HB3 HIS 4 - H MET 76 lone 0 63 - 1 - Peak 6181 from nnoeabs.peaks (1.37, 8.69, 120.47 ppm; 4.06 A): 2 out of 10 assignments used, quality = 0.95: * HB3 LEU 20 + H LYS 21 OK 90 100 - 90 - 4.4=77, 4.0/6171=15...(17) HG3 LYS 37 + H LYS 21 OK 48 97 - 49 - 378/3.6=7, 390/4.4=6...(18) HB3 LEU 20 - H MET 76 OK 33 84 - 40 - 1.8/394=8, 4.0/6171=7...(7) HG2 LYS 80 - H MET 76 OK 17 50 - 34 - 3.8/2520=4, ~2636=3...(17) QB ALA 48 - H LYS 21 OK 14 98 - 14 - 378/3.6=2, 390/4.4=2...(5) QB ALA 61 - H LYS 21 OK 12 78 - 16 - 6167/4.6=2, 378/3.6=2...(5) QB ALA 61 - H MET 76 poor 9 59 - 15 - 4.9/2440=4, 8424/4.6=3 HG3 LYS 37 - H MET 76 poor 8 79 - 11 - 4.0/7350=2, 1.8/6188=1 QB ALA 48 - H MET 76 lone 6 80 - 7 - HG2 LYS 80 - H LYS 21 lone 6 68 - 8 - 423/4.7=1, 378/3.6=1, 390/4.4=1 Peak 6182 from nnoeabs.peaks (1.62, 8.69, 120.47 ppm; 3.19 A): 4 out of 26 assignments used, quality = 0.97: HD3 LYS 21 + H LYS 21 OK 63 99 - 63 - 6.1=14, 3.0/6188=10...(21) HD2 LYS 21 + H LYS 21 OK 63 99 - 63 - 6.1=14, 3.0/6188=10...(21) HB3 MET 76 + H MET 76 OK 57 81 - 70 - 4.0=52, 3.0/2548=8...(9) HG12 ILE 38 + H LYS 21 OK 45 100 - 45 - ~7458=4, 2.1/7456=4...(22) ! HG LEU 20 - H LYS 21 OK 42 100 - 42 - 2.1/6184=10, 3.0/6181=7...(12) HG3 LYS 21 - H LYS 21 OK 42 60 - 69 - 4.7=31, 1.8/6188=13...(15) HB3 MET 76 - H LYS 21 OK 27 99 - 27 - 1.8/2531=3, 3.0/2548=3...(11) HD3 LYS 37 - H LYS 21 OK 26 97 - 27 - 3.0/6181=4, 3.0/6188=3...(13) HD2 LYS 21 - H MET 76 OK 23 82 - 28 - 3.0/466=4, 3.6/455=4...(9) HD3 LYS 21 - H MET 76 OK 23 82 - 28 - 3.0/466=4, 3.6/455=4...(9) HG LEU 20 - H MET 76 OK 21 84 - 26 - 2.1/6184=4, 3.0/394=4...(8) HB2 LYS 51 - H LYS 21 OK 21 93 - 23 - 1665/4.6=3, 4.0/6194=3...(10) HG3 ARG 31 - H LYS 21 OK 18 100 - 18 - 1.8/960=2, 3.9/933=2...(8) HG3 ARG 31 - H MET 76 OK 17 84 - 21 - 3.9/933=3, 1.8/960=3...(11) HG2 ARG 66 - H LYS 21 OK 14 99 - 14 - 4.9/6178=1, 462/4.0=1...(5) HG3 ARG 66 - H LYS 21 OK 14 99 - 14 - 4.9/6178=1, 462/4.0=1...(5) HG12 ILE 38 - H MET 76 OK 14 84 - 17 - 2.1/7456=2, 1312/4.1=2...(4) HG3 LYS 21 - H MET 76 OK 11 44 - 26 - 1.8/6188=5, 2.9/443=5...(7) HB2 LYS 51 - H MET 76 OK 11 73 - 15 - 2541/3.0=3, 2540=2...(7) HG LEU 62 - H MET 76 poor 9 79 - 12 - 4.3/2440=3, 2534/4.0=1...(4) HG LEU 62 - H LYS 21 lone 9 97 - 9 - 6207/4.6=1, 4.3/2440=1 HG2 ARG 66 - H MET 76 lone 6 82 - 7 - HG3 ARG 66 - H MET 76 lone 6 80 - 7 - HD3 LYS 37 - H MET 76 lone 6 79 - 8 - 7078/4.6=1, 4.8/7350=1 HB3 LEU 29 - H LYS 21 lone 4 65 - 7 - HB3 LEU 29 - H MET 76 lone 1 48 - 3 - Peak 6183 from nnoeabs.peaks (0.76, 8.69, 120.47 ppm; 3.88 A): 3 out of 12 assignments used, quality = 0.97: * QD2 LEU 20 + H LYS 21 OK 84 100 - 84 - 4.7=58, 2.1/6184=15...(17) QG2 ILE 38 + H LYS 21 OK 67 100 - 67 - 1303/3.0=8, 380/3.6=6...(30) QD1 ILE 22 + H LYS 21 OK 50 99 - 50 - 4.9/6201=10, 577/3.0=7...(19) HG3 LYS 51 - H LYS 21 OK 33 100 - 33 - 380/3.6=5, 401/4.4=3...(12) HG2 LYS 51 - H LYS 21 OK 33 100 - 33 - 380/3.6=5, 401/4.4=3...(12) QD2 LEU 20 - H MET 76 OK 31 84 - 37 - 2.1/6184=6, 3.1/394=6...(10) QG2 ILE 38 - H MET 76 OK 29 84 - 35 - 7874/4.6=7, 7889/3.6=5...(10) QD1 LEU 17 - H LYS 21 OK 27 63 - 44 - 7349=11, 3.9/7350=5...(17) QD1 ILE 22 - H MET 76 OK 19 82 - 24 - 4.9/6201=5, 7486/3.6=4...(8) HG3 LYS 51 - H MET 76 OK 13 84 - 15 - 3.0/2540=2, ~2541=2...(5) HG2 LYS 51 - H MET 76 OK 13 84 - 15 - 3.0/2540=2, ~2541=2...(5) QD1 LEU 17 - H MET 76 poor 8 46 - 17 - 7349=4, 3.9/7350=4, 4.5/6103=1 Peak 6184 from nnoeabs.peaks (0.72, 8.69, 120.47 ppm; 3.94 A): 2 out of 4 assignments used, quality = 0.95: * QD1 LEU 20 + H LYS 21 OK 88 100 - 88 - 4.7=60, 381/3.6=19...(23) QD1 LEU 17 + H LYS 21 OK 59 90 - 65 - 7349=17, 381/3.6=11...(17) QD1 LEU 20 - H MET 76 OK 36 84 - 42 - 3.1/394=6, 4.7/6171=6...(12) QD1 LEU 17 - H MET 76 OK 17 70 - 24 - 7349=6, 3.9/7350=4...(8) Peak 6185 from nnoeabs.peaks (3.62, 8.69, 120.47 ppm; 3.50 A): 1 out of 10 assignments used, quality = 1.00: * HA LYS 21 + H LYS 21 OK 100 100 - 100 - 3.0=100 HA ILE 22 - H LYS 21 OK 44 97 - 45 - 3.0/6201=14, 3.6/6222=6...(13) HA ILE 38 - H LYS 21 OK 44 100 - 44 - 444/4.0=4, 456/4.0=4...(19) HA LYS 21 - H MET 76 OK 34 84 - 41 - 428=8, 3.6/6201=5...(13) HA ILE 38 - H MET 76 OK 15 83 - 18 - 1284/4.1=2, 4.1/7456=2...(7) HA ILE 22 - H MET 76 OK 13 79 - 17 - 3.0/6201=6, 3.6/6222=3...(4) HA2 GLY 44 - H LYS 21 lone 6 85 - 6 - 1.8/988=1 HA2 GLY 44 - H MET 76 lone 5 65 - 8 - 3.0/7068=2, 1532/4.6=2 HA2 GLY 47 - H LYS 21 lone 5 68 - 7 - HA2 GLY 47 - H MET 76 lone 3 50 - 5 - Peak 6186 from nnoeabs.peaks (1.98, 8.69, 120.47 ppm; 2.98 A): 4 out of 28 assignments used, quality = 0.94: * HB2 LYS 21 + H LYS 21 OK 68 100 - 68 - 4.0=40, 1.8/455=10...(16) HB2 LEU 20 + H LYS 21 OK 53 92 - 58 - 4.4=31, 4.0/6171=8...(11) HB2 GLU 75 + H MET 76 OK 40 80 - 50 - 4.1=38, 4.0/7049=7...(4) HB ILE 19 + H LYS 21 OK 31 100 - 32 - 4.5/6171=7, 3.8/6176=5...(12) HG2 GLU 75 - H MET 76 OK 28 69 - 41 - 5.0=21, 1.8/7061=9...(5) HG12 ILE 19 - H LYS 21 OK 25 100 - 25 - 4.8/6176=4, 4.0/7372=2...(11) HB2 LYS 21 - H MET 76 OK 25 84 - 29 - 443=5, 1.8/455=5...(9) HB2 GLU 75 - H LYS 21 OK 18 98 - 19 - 4.0/7049=3, 3.0/2487=2...(6) HB ILE 19 - H MET 76 OK 17 84 - 20 - 3.8/6176=3, 4.5/6171=3...(9) HB2 LEU 20 - H MET 76 OK 16 72 - 23 - 4.0/6171=4, 394=3...(7) HG12 ILE 19 - H MET 76 OK 15 84 - 17 - 4.8/6176=3, 2483/3.6=2...(9) HG2 GLU 75 - H LYS 21 OK 13 89 - 15 - 1.8/7061=2, 4.1/2487=2...(6) HB2 GLU 14 - H LYS 21 OK 11 97 - 11 - 3.0/6179=1, 377/3.6=1 HB2 ARG 63 - H LYS 21 lone 8 100 - 8 - 457/4.0=1, 430/3.0=1 HB3 ARG 63 - H LYS 21 lone 8 100 - 8 - 457/4.0=1, 430/3.0=1 HB3 GLU 14 - H LYS 21 lone 7 71 - 10 - 3.0/6179=1, 377/3.6=1 HB2 GLU 14 - H MET 76 lone 6 79 - 7 - 3.0/7065=1, 3.0/7065=1 HB2 GLU 13 - H LYS 21 lone 4 100 - 4 - HG2 GLU 13 - H LYS 21 lone 3 95 - 4 - HB3 GLU 14 - H MET 76 lone 3 53 - 6 - 3.0/7065=1, 3.0/7065=1 HB2 ARG 63 - H MET 76 lone 3 83 - 4 - HB3 ARG 63 - H MET 76 lone 3 83 - 4 - HB2 GLU 13 - H MET 76 lone 3 84 - 3 - HG2 GLU 13 - H MET 76 lone 2 75 - 2 - HB3 HIS 4 - H LYS 21 lone 1 100 - 1 - HG3 PRO 43 - H LYS 21 lone 1 68 - 1 - HG3 PRO 43 - H MET 76 lone 1 50 - 1 - HB3 HIS 4 - H MET 76 lone 0 83 - 1 - Peak 6187 from nnoeabs.peaks (1.79, 8.69, 120.47 ppm; 3.44 A): 3 out of 22 assignments used, quality = 0.94: * HB3 LYS 21 + H LYS 21 OK 84 100 - 84 - 4.0=62, 1.8/443=17...(15) QE MET 76 + H MET 76 OK 41 80 - 51 - 6.1=18, 2565/3.0=9...(10) HB3 LYS 21 + H MET 76 OK 34 84 - 41 - 455=7, 1.8/443=7...(15) HB2 ARG 31 - H LYS 21 OK 25 99 - 26 - 3.0/933=3, 431/3.0=3...(11) HB3 ARG 31 - H LYS 21 OK 25 99 - 26 - 3.0/933=3, 431/3.0=3...(11) HB2 ARG 31 - H MET 76 OK 22 80 - 27 - 3.0/933=4, 2537/4.0=3...(11) HB3 ARG 31 - H MET 76 OK 22 80 - 27 - 3.0/933=4, 2537/4.0=3...(11) QE MET 76 - H LYS 21 OK 18 99 - 19 - 3.4/2548=3, 4.2/2531=3...(7) HG3 ARG 25 - H LYS 21 OK 18 100 - 18 - 431/3.0=3, 6204/4.6=2...(7) HG2 ARG 25 - H LYS 21 OK 18 99 - 18 - 431/3.0=3, 6204/4.6=2...(7) HB2 ARG 66 - H LYS 21 OK 16 99 - 16 - 4.0/6178=2, 469/4.7=2...(5) HG2 PRO 11 - H MET 76 OK 14 76 - 18 - 2.3/7250=5, 62/3.6=2...(6) HG2 PRO 11 - H LYS 21 lone 9 96 - 9 - 2.3/7250=2 HB2 LYS 84 - H LYS 21 poor 9 81 - 11 - 3.0/6175=2, 4.0/6178=2, ~440=1 HB2 ARG 66 - H MET 76 lone 7 82 - 8 - HG3 ARG 25 - H MET 76 lone 6 83 - 8 - 7081/4.6=1 HG2 ARG 25 - H MET 76 lone 6 82 - 8 - 7081/4.6=1 HG2 ARG 63 - H LYS 21 lone 6 73 - 8 - HB3 GLU 49 - H LYS 21 lone 6 93 - 6 - 3.0/6174=1 HB3 GLU 49 - H MET 76 lone 4 73 - 5 - HB2 LYS 84 - H MET 76 lone 3 61 - 5 - HG2 ARG 63 - H MET 76 lone 3 55 - 5 - Peak 6188 from nnoeabs.peaks (1.25, 8.69, 120.47 ppm; 3.84 A): 3 out of 6 assignments used, quality = 0.94: * HG2 LYS 21 + H LYS 21 OK 88 100 - 88 - 4.7=55, 432/3.0=21...(19) HG2 LYS 21 + H MET 76 OK 35 84 - 42 - 466=8, 2.9/455=7...(13) HG2 LYS 37 + H LYS 21 OK 26 63 - 42 - 1.8/6181=7, 432/3.0=6...(14) QG2 THR 70 - H LYS 21 OK 19 96 - 20 - 432/3.0=4, 459/4.0=4...(6) HG2 LYS 37 - H MET 76 poor 5 46 - 12 - 4.0/7350=2, 8785/3.6=2 QG2 THR 70 - H MET 76 lone 4 76 - 5 - Peak 6189 from nnoeabs.peaks (1.59, 8.69, 120.47 ppm; 3.13 A): 5 out of 16 assignments used, quality = 0.92: * HG3 LYS 21 + H LYS 21 OK 70 100 - 70 - 4.7=30, 1.8/6188=12...(19) HB3 LEU 35 + H LYS 21 OK 35 97 - 36 - 7780/4.7=6, ~7459=5...(15) HD2 LYS 37 + H LYS 21 OK 30 100 - 30 - 3.0/6181=3, 433/3.0=3...(14) HG12 ILE 38 + H LYS 21 OK 26 65 - 40 - ~7458=4, 2.1/7456=3...(20) HG3 LYS 21 + H MET 76 OK 22 84 - 27 - 1.8/6188=5, 2.9/443=4...(7) HG LEU 20 - H LYS 21 OK 22 60 - 37 - 2.1/6184=10, 3.0/6181=7...(11) HD3 LYS 37 - H LYS 21 OK 22 85 - 26 - 3.0/6181=3, 3.0/6188=3...(10) HB3 LEU 29 - H LYS 21 OK 11 100 - 10 - 8970/4.7=1 HG LEU 20 - H MET 76 poor 9 44 - 21 - 2.1/6184=4, 3.0/394=4...(7) HG3 ARG 31 - H LYS 21 poor 9 63 - 15 - 1.8/960=2, 3.9/933=2...(5) HG3 ARG 31 - H MET 76 poor 7 46 - 16 - 3.9/933=3, 1.8/960=3...(6) HG12 ILE 38 - H MET 76 poor 6 48 - 13 - 2.1/7456=2, 3.1/6183=1...(4) HB3 LEU 35 - H MET 76 lone 6 79 - 8 - 3.1/7456=1 HD2 LYS 37 - H MET 76 lone 5 83 - 6 - 4.8/7350=1 HD3 LYS 37 - H MET 76 lone 4 65 - 5 - 4.8/7350=1 HB3 LEU 29 - H MET 76 lone 3 84 - 3 - Peak 6190 from nnoeabs.peaks (1.63, 8.69, 120.47 ppm; 3.19 A): 4 out of 22 assignments used, quality = 0.97: * HD2 LYS 21 + H LYS 21 OK 63 100 - 63 - 6.1=14, 3.0/6188=10...(21) HD3 LYS 21 + H LYS 21 OK 63 100 - 63 - 6.1=14, 3.0/6188=10...(21) HB3 MET 76 + H MET 76 OK 59 84 - 70 - 4.0=52, 3.0/2548=8...(9) HG12 ILE 38 + H LYS 21 OK 44 99 - 45 - ~7458=4, 2.1/7456=4...(22) HG LEU 20 - H LYS 21 OK 41 99 - 42 - 2.1/6184=10, 3.0/6181=7...(12) HB3 MET 76 - H LYS 21 OK 27 100 - 27 - 1.8/2531=3, 3.0/2548=3...(11) HD3 LYS 37 - H LYS 21 OK 24 90 - 27 - 3.0/6181=4, 3.0/6188=3...(14) HD3 LYS 21 - H MET 76 OK 23 84 - 28 - 3.0/466=4, 3.6/455=4...(9) HD2 LYS 21 - H MET 76 OK 23 84 - 28 - 3.0/466=4, 3.6/455=4...(9) HB2 LYS 51 - H LYS 21 OK 23 99 - 23 - 1665/4.6=3, 4.0/6194=3...(9) HG LEU 20 - H MET 76 OK 21 82 - 26 - 2.1/6184=4, 3.0/394=4...(8) HG3 ARG 31 - H LYS 21 OK 17 99 - 17 - 1.8/960=2, 3.9/933=2...(8) HG3 ARG 31 - H MET 76 OK 17 81 - 21 - 3.9/933=3, 1.8/960=3...(11) HG2 ARG 66 - H LYS 21 OK 14 100 - 14 - 4.9/6178=1, 462/4.0=1...(5) HG3 ARG 66 - H LYS 21 OK 14 100 - 14 - 4.9/6178=1, 462/4.0=1...(5) HG12 ILE 38 - H MET 76 OK 13 80 - 16 - 2.1/7456=2, 1312/4.1=2...(4) HB2 LYS 51 - H MET 76 OK 12 80 - 15 - 2541/3.0=3, 2540=2...(7) HG LEU 62 - H MET 76 poor 10 83 - 12 - 4.3/2440=3, 2534/4.0=1...(4) HG LEU 62 - H LYS 21 lone 9 100 - 9 - 6208/4.6=1, 4.3/2440=1 HG2 ARG 66 - H MET 76 lone 6 84 - 8 - HG3 ARG 66 - H MET 76 lone 6 84 - 8 - HD3 LYS 37 - H MET 76 lone 5 70 - 8 - 7078/4.6=1, 4.8/7350=1 Peak 6191 from nnoeabs.peaks (1.63, 8.69, 120.47 ppm; 3.19 A): 4 out of 22 assignments used, quality = 0.97: HD2 LYS 21 + H LYS 21 OK 63 100 - 63 - 6.1=14, 3.0/6188=10...(21) * HD3 LYS 21 + H LYS 21 OK 63 100 - 63 - 6.1=14, 3.0/6188=10...(21) HB3 MET 76 + H MET 76 OK 59 84 - 70 - 4.0=52, 3.0/2548=8...(9) HG12 ILE 38 + H LYS 21 OK 44 99 - 45 - ~7458=4, 2.1/7456=4...(22) HG LEU 20 - H LYS 21 OK 41 99 - 42 - 2.1/6184=10, 3.0/6181=7...(12) HB3 MET 76 - H LYS 21 OK 27 100 - 27 - 1.8/2531=3, 3.0/2548=3...(11) HD3 LYS 37 - H LYS 21 OK 24 90 - 27 - 3.0/6181=4, 3.0/6188=3...(14) HD3 LYS 21 - H MET 76 OK 23 84 - 28 - 3.0/466=4, 3.6/455=4...(9) HD2 LYS 21 - H MET 76 OK 23 84 - 28 - 3.0/466=4, 3.6/455=4...(9) HB2 LYS 51 - H LYS 21 OK 23 99 - 23 - 1665/4.6=3, 4.0/6194=3...(9) HG LEU 20 - H MET 76 OK 21 82 - 26 - 2.1/6184=4, 3.0/394=4...(8) HG3 ARG 31 - H LYS 21 OK 17 99 - 17 - 1.8/960=2, 3.9/933=2...(8) HG3 ARG 31 - H MET 76 OK 17 81 - 21 - 3.9/933=3, 1.8/960=3...(11) HG2 ARG 66 - H LYS 21 OK 14 100 - 14 - 4.9/6178=1, 462/4.0=1...(5) HG3 ARG 66 - H LYS 21 OK 14 100 - 14 - 4.9/6178=1, 462/4.0=1...(5) HG12 ILE 38 - H MET 76 OK 13 80 - 16 - 2.1/7456=2, 1312/4.1=2...(4) HB2 LYS 51 - H MET 76 OK 12 80 - 15 - 2541/3.0=3, 2540=2...(7) HG LEU 62 - H MET 76 poor 10 83 - 12 - 4.3/2440=3, 2534/4.0=1...(4) HG LEU 62 - H LYS 21 lone 9 100 - 9 - 6208/4.6=1, 4.3/2440=1 HG2 ARG 66 - H MET 76 lone 6 84 - 8 - HG3 ARG 66 - H MET 76 lone 6 84 - 8 - HD3 LYS 37 - H MET 76 lone 5 70 - 8 - 7078/4.6=1, 4.8/7350=1 Peak 6194 from nnoeabs.peaks (7.92, 8.69, 120.47 ppm; 3.66 A): 5 out of 6 assignments used, quality = 0.91: * H ILE 22 + H LYS 21 OK 78 100 - 78 - 4.6=49, 453/4.0=12...(17) H ILE 22 + H MET 76 OK 33 84 - 39 - 6201=12, 3.6/428=5...(10) H LYS 51 + H LYS 21 OK 26 90 - 29 - 438/3.0=4, 453/4.0=4...(10) H LYS 51 + H MET 76 OK 11 70 - 15 - 6640/3.0=4, 1665/4.0=2 H THR 55 + H LYS 21 OK 10 78 - 13 - 8260/4.6=2, 3.6/6174=2...(7) H THR 55 - H MET 76 lone 2 59 - 4 - Peak 6195 from nnoeabs.peaks (8.14, 8.69, 120.47 ppm; 4.70 A): 5 out of 10 assignments used, quality = 0.93: * H HIS 23 + H LYS 21 OK 61 100 - 62 - 6224/4.6=20, 6222=16...(9) H ALA 39 + H LYS 21 OK 53 96 - 56 - 7410/4.7=14, 383/3.6=7...(12) H ALA 15 + H LYS 21 OK 30 100 - 30 - 383/3.6=7, 7410/4.7=6...(8) H SER 24 + H LYS 21 OK 27 63 - 44 - 4.6/6222=11, 6240/3.0=9...(9) H HIS 23 + H MET 76 OK 26 84 - 31 - 6222=7, 4.6/6201=7...(8) H ALA 39 - H MET 76 OK 24 76 - 32 - 6504/3.6=4, 2.9/7925=4...(9) H ALA 15 - H MET 76 OK 16 84 - 19 - 6079=2, 2.9/183=2...(8) H VAL 53 - H LYS 21 OK 11 57 - 19 - 4.6/6178=4, 6692/4.6=3...(6) H SER 24 - H MET 76 poor 8 46 - 18 - 4.6/6222=5, ~613=2...(5) H VAL 53 - H MET 76 lone 2 42 - 5 - 4.6/6178=1 Peak 6196 from nnoeabs.peaks (7.92, 7.92, 119.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 22 + H ILE 22 OK 100 100 - 100 Peak 6197 from nnoeabs.peaks (4.34, 7.92, 119.44 ppm; 5.37 A): 7 out of 7 assignments used, quality = 0.94: * HA ASP 18 + H ILE 22 OK 61 100 - 62 - 309/4.6=20, 4.6/332=14...(11) HB2 SER 24 + H ILE 22 OK 58 97 - 60 - 4.1/6241=15, 615/3.6=14...(11) HA LYS 84 + H ILE 22 OK 31 97 - 32 - 3.0/6199=5, 454/4.6=5...(9) HA VAL 69 + H ILE 22 OK 22 98 - 22 - 442/4.6=4, 454/4.6=4...(6) HA MET 27 + H ILE 22 OK 13 87 - 15 - 5.4/7566=2, 7576/4.6=2...(7) HA GLU 64 + H ILE 22 OK 13 89 - 14 - 442/4.6=3, 454/4.6=3...(4) HB3 SER 46 + H ILE 22 OK 11 93 - 11 - 440/3.6=2, 454/4.6=2...(4) Peak 6198 from nnoeabs.peaks (3.74, 7.92, 119.44 ppm; 4.23 A): 6 out of 7 assignments used, quality = 0.93: * HA ILE 19 + H ILE 22 OK 72 100 - 72 - 332=20, 7399/4.0=13...(16) HA GLU 75 + H ILE 22 OK 32 97 - 34 - 3.6/6201=8, 2487/4.6=4...(11) HA VAL 81 + H ILE 22 OK 27 100 - 27 - 332=7, 7399/4.0=4...(8) HA ARG 36 + H ILE 22 OK 24 99 - 24 - 1124/4.6=4, 543/4.0=4...(8) HA LEU 35 + H ILE 22 OK 21 90 - 24 - 7809/4.6=4, 3.0/6206=3...(8) HA ALA 57 + H ILE 22 OK 10 81 - 12 - 3.0/6744=2, 543/4.0=2...(6) HD2 PRO 11 - H ILE 22 poor 9 78 - 11 - 2.3/6204=1, 7483/4.0=1 Peak 6199 from nnoeabs.peaks (8.21, 7.92, 119.44 ppm; 5.24 A): 4 out of 4 assignments used, quality = 0.90: * H LEU 20 + H ILE 22 OK 66 100 - 66 - 6171/4.6=21, 3.6/332=17...(15) H GLY 52 + H ILE 22 OK 55 92 - 59 - 6665=12, 3.6/1650=11...(14) H LYS 84 + H ILE 22 OK 21 92 - 23 - 3.0/6197=5, 6178/4.6=3...(6) H ARG 66 + H ILE 22 OK 19 99 - 19 - 6178/4.6=4, 6901/4.6=3...(5) Peak 6201 from nnoeabs.peaks (8.69, 7.92, 119.44 ppm; 3.81 A): 3 out of 3 assignments used, quality = 0.91: * H LYS 21 + H ILE 22 OK 82 100 - 82 - 4.6=56, 4.0/453=13...(17) H MET 76 + H ILE 22 OK 37 90 - 41 - 6194=10, 428/3.6=6...(11) H GLY 32 + H ILE 22 OK 23 99 - 23 - 428/3.6=5, 455/4.6=4...(7) Peak 6202 from nnoeabs.peaks (3.62, 7.92, 119.44 ppm; 3.55 A): 3 out of 5 assignments used, quality = 1.00: * HA LYS 21 + H ILE 22 OK 99 100 - 99 - 3.6=99 HA ILE 22 + H ILE 22 OK 97 97 - 100 - 3.0=100 HA ILE 38 + H ILE 22 OK 49 100 - 49 - 1292/4.0=5, 553/4.0=5...(17) HA2 GLY 47 - H ILE 22 lone 5 68 - 7 - 8090/1643=1 HA2 GLY 44 - H ILE 22 lone 4 85 - 5 - Peak 6203 from nnoeabs.peaks (1.98, 7.92, 119.44 ppm; 3.82 A): 4 out of 14 assignments used, quality = 0.96: * HB2 LYS 21 + H ILE 22 OK 83 100 - 83 - 4.6=56, 1.8/6204=13...(14) HB ILE 19 + H ILE 22 OK 47 100 - 47 - 3.0/332=11, 2.1/7376=10...(11) HG12 ILE 19 + H ILE 22 OK 38 100 - 38 - 4.0/332=8, 3.1/7376=8...(11) HB2 LEU 20 + H ILE 22 OK 36 92 - 39 - 4.4/6201=12, 4.0/6199=6...(10) HB2 GLU 75 - H ILE 22 OK 20 98 - 21 - 4.1/6201=6, 3.0/6198=4...(7) HG2 GLU 75 - H ILE 22 OK 13 89 - 15 - 5.0/6201=4, 4.1/6198=3 HB2 GLU 14 - H ILE 22 lone 8 97 - 8 - 4.7/6217=2 HB2 ARG 63 - H ILE 22 lone 7 100 - 7 - 457/4.6=2, 430/3.6=2 HB3 ARG 63 - H ILE 22 lone 7 100 - 7 - 457/4.6=2, 430/3.6=2 HB3 GLU 14 - H ILE 22 lone 4 71 - 6 - 4.7/6217=2 HB2 GLU 13 - H ILE 22 lone 3 100 - 3 - HG3 PRO 43 - H ILE 22 lone 3 68 - 4 - HG2 GLU 13 - H ILE 22 lone 2 95 - 3 - HB3 HIS 4 - H ILE 22 lone 1 100 - 1 - Peak 6204 from nnoeabs.peaks (1.79, 7.92, 119.44 ppm; 3.79 A): 3 out of 11 assignments used, quality = 0.93: * HB3 LYS 21 + H ILE 22 OK 83 100 - 83 - 4.6=54, 1.8/453=19...(13) HG3 ARG 25 + H ILE 22 OK 36 100 - 36 - ~7493=5, 7549/3.0=5...(11) HG2 ARG 25 + H ILE 22 OK 36 99 - 36 - ~7493=5, 7549/3.0=5...(11) HB3 ARG 31 - H ILE 22 OK 15 99 - 15 - 4.7/6201=3, 431/3.6=3...(6) HB2 ARG 31 - H ILE 22 OK 15 99 - 15 - 4.7/6201=3, 431/3.6=3...(6) QE MET 76 - H ILE 22 OK 13 99 - 13 - 6.1/6201=3, 4.2/6212=2...(5) HB2 LYS 84 - H ILE 22 OK 11 81 - 14 - 3.0/6197=2, 3.7/6214=2...(4) HB2 ARG 66 - H ILE 22 OK 11 99 - 11 - 4.0/6199=2, 431/3.6=2, 446/4.6=2 HB3 GLU 49 - H ILE 22 poor 10 93 - 10 - 4.2/6636=4, 3.7/6620=3 HG2 PRO 11 - H ILE 22 lone 8 96 - 8 - 2.3/6198=1 HG2 ARG 63 - H ILE 22 lone 4 73 - 5 - 431/3.6=1 Peak 6205 from nnoeabs.peaks (1.25, 7.92, 119.44 ppm; 5.74 A): 3 out of 3 assignments used, quality = 0.93: * HG2 LYS 21 + H ILE 22 OK 87 100 - 87 - 2.9/453=32, 432/3.6=31...(17) QG2 THR 70 + H ILE 22 OK 27 96 - 28 - 432/3.6=7, 459/4.6=7...(4) HG2 LYS 37 + H ILE 22 OK 27 63 - 43 - 447/4.6=9, 459/4.6=9...(11) Peak 6206 from nnoeabs.peaks (1.59, 7.92, 119.44 ppm; 4.39 A): 7 out of 8 assignments used, quality = 0.93: * HG3 LYS 21 + H ILE 22 OK 67 100 - 67 - 2.9/453=21, 4.7/6201=14...(11) HG12 ILE 38 + H ILE 22 OK 34 65 - 52 - 1.8/6215=8, 3.8/6202=6...(17) HB3 LEU 35 + H ILE 22 OK 25 97 - 26 - 433/3.6=5, 448/4.6=4...(6) HD2 LYS 37 + H ILE 22 OK 24 100 - 24 - 433/3.6=5, 460/4.6=4...(6) HG LEU 20 + H ILE 22 OK 20 60 - 33 - 5.3/6199=6, 2.1/6216=6...(9) HB3 LEU 29 + H ILE 22 OK 18 100 - 17 - 3.1/6215=2, 433/3.6=2...(9) HD3 LYS 37 + H ILE 22 OK 17 85 - 21 - 3.0/6205=4, 433/3.6=3...(6) HG3 ARG 31 - H ILE 22 poor 9 63 - 15 - 2.9/6204=2, 2.9/6204=2...(7) Peak 6207 from nnoeabs.peaks (1.63, 7.92, 119.44 ppm; 3.74 A): 5 out of 11 assignments used, quality = 0.94: HB2 LYS 51 + H ILE 22 OK 49 99 - 50 - 1665=10, 1.8/1677=10...(18) HD3 LYS 21 + H ILE 22 OK 46 100 - 46 - 3.6/453=14, 3.6/6204=8...(10) * HD2 LYS 21 + H ILE 22 OK 46 100 - 46 - 3.6/453=14, 3.6/6204=8...(10) HG12 ILE 38 + H ILE 22 OK 44 99 - 44 - 1.8/6215=6, 3.8/6202=5...(17) HG LEU 20 + H ILE 22 OK 30 99 - 30 - 5.3/6199=4, 2.1/6216=4...(9) HG LEU 62 - H ILE 22 OK 28 100 - 28 - 2.1/8458=10, 2.1/8458=4...(5) HB3 MET 76 - H ILE 22 OK 26 100 - 26 - 4.0/6201=6, 1665=5...(8) HG3 ARG 31 - H ILE 22 OK 14 99 - 13 - 2.9/6204=2, 2.9/6204=2...(7) HD3 LYS 37 - H ILE 22 OK 12 90 - 13 - 3.0/6205=3, 434/3.6=2...(4) HG2 ARG 66 - H ILE 22 lone 10 100 - 10 - 4.9/6199=1, 461/4.6=1...(5) HG3 ARG 66 - H ILE 22 lone 10 100 - 10 - 4.9/6199=1, 461/4.6=1...(5) Peak 6208 from nnoeabs.peaks (1.63, 7.92, 119.44 ppm; 3.74 A): 5 out of 11 assignments used, quality = 0.94: HB2 LYS 51 + H ILE 22 OK 49 99 - 50 - 1665=10, 1.8/1677=10...(18) * HD3 LYS 21 + H ILE 22 OK 46 100 - 46 - 3.6/453=14, 3.6/6204=8...(10) HD2 LYS 21 + H ILE 22 OK 46 100 - 46 - 3.6/453=14, 3.6/6204=8...(10) HG12 ILE 38 + H ILE 22 OK 44 99 - 44 - 1.8/6215=6, 3.8/6202=5...(17) HG LEU 20 + H ILE 22 OK 30 99 - 30 - 5.3/6199=4, 2.1/6216=4...(9) HG LEU 62 - H ILE 22 OK 28 100 - 28 - 2.1/8458=10, 2.1/8458=4...(5) HB3 MET 76 - H ILE 22 OK 26 100 - 26 - 4.0/6201=6, 1665=5...(8) HG3 ARG 31 - H ILE 22 OK 14 99 - 13 - 2.9/6204=2, 2.9/6204=2...(7) HD3 LYS 37 - H ILE 22 OK 12 90 - 13 - 3.0/6205=3, 434/3.6=2...(4) HG2 ARG 66 - H ILE 22 lone 10 100 - 10 - 4.9/6199=1, 461/4.6=1...(5) HG3 ARG 66 - H ILE 22 lone 10 100 - 10 - 4.9/6199=1, 461/4.6=1...(5) Peak 6211 from nnoeabs.peaks (3.61, 7.92, 119.44 ppm; 3.58 A): 3 out of 4 assignments used, quality = 1.00: * HA ILE 22 + H ILE 22 OK 100 100 - 100 - 3.0=100 HA LYS 21 + H ILE 22 OK 97 97 - 100 - 3.6=100 HA ILE 38 + H ILE 22 OK 46 93 - 50 - 545/4.0=5, 553/4.0=5...(17) HA2 GLY 44 - H ILE 22 lone 3 60 - 4 - Peak 6212 from nnoeabs.peaks (1.73, 7.92, 119.44 ppm; 3.22 A): 5 out of 7 assignments used, quality = 0.94: * HB ILE 22 + H ILE 22 OK 85 100 - 85 - 4.0=54, 2.1/6213=23...(17) HB3 LEU 62 + H ILE 22 OK 23 99 - 24 - 3.1/8458=6, 534/3.0=3...(10) HB2 LEU 62 + H ILE 22 OK 23 98 - 23 - 3.1/8458=6, 534/3.0=3...(10) HB3 LEU 41 + H ILE 22 OK 20 96 - 21 - 534/3.0=4, ~1388=2...(11) HB2 MET 76 + H ILE 22 OK 16 93 - 17 - 4.0/6201=4, 1.8/1665=3...(5) HG2 ARG 31 - H ILE 22 lone 7 76 - 9 - 960/4.6=1, 2.9/6204=1...(4) HB2 MET 42 - H ILE 22 lone 5 89 - 6 - 534/3.0=1 Peak 6213 from nnoeabs.peaks (0.39, 7.92, 119.44 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 22 + H ILE 22 OK 100 100 - 100 - 4.0=97, 535/3.0=37...(16) Peak 6214 from nnoeabs.peaks (1.66, 7.92, 119.44 ppm; 3.42 A): 4 out of 11 assignments used, quality = 0.93: * HG12 ILE 22 + H ILE 22 OK 84 100 - 84 - 4.6=42, 3.2/6213=21...(13) HB2 LYS 51 + H ILE 22 OK 29 71 - 42 - 1.8/1677=8, 3.0/1650=6...(16) HD3 LYS 84 + H ILE 22 OK 22 100 - 22 - 560=4, 1.8/560=3...(11) HD2 LYS 84 + H ILE 22 OK 22 100 - 22 - 560=4, 1.8/560=3...(11) HD3 LYS 26 - H ILE 22 OK 20 99 - 20 - 560=3, 563/4.0=3...(10) HD2 LYS 26 - H ILE 22 OK 19 99 - 20 - 560=3, 563/4.0=3...(10) HG LEU 62 - H ILE 22 OK 14 60 - 23 - 2.1/8458=8, 3.0/6212=4...(6) HB3 LYS 37 - H ILE 22 OK 11 100 - 11 - 3.0/6205=2, 536/3.0=1 HB2 LYS 37 - H ILE 22 OK 10 99 - 10 - 3.0/6205=2, 536/3.0=1 QB ALA 77 - H ILE 22 lone 8 99 - 8 - HB2 LYS 26 - H ILE 22 lone 5 63 - 8 - 3.7/560=2, 3.7/560=2, ~542=1 Peak 6215 from nnoeabs.peaks (1.01, 7.92, 119.44 ppm; 3.82 A): 2 out of 5 assignments used, quality = 0.97: * HG13 ILE 22 + H ILE 22 OK 92 100 - 92 - 4.6=58, 3.2/6213=26...(15) QG2 ILE 19 + H ILE 22 OK 59 97 - 61 - 7376=11, 3.2/332=10...(16) HG13 ILE 38 - H ILE 22 OK 44 87 - 51 - 537/3.0=6, 1.8/6207=5...(17) QG1 VAL 50 - H ILE 22 OK 41 90 - 45 - 1649=7, 2.1/1643=7...(13) QD1 LEU 29 - H ILE 22 OK 17 97 - 17 - 537/3.0=2, 3.1/6206=2...(5) Peak 6216 from nnoeabs.peaks (0.76, 7.92, 119.44 ppm; 4.02 A): 5 out of 6 assignments used, quality = 1.00: * QD1 ILE 22 + H ILE 22 OK 94 100 - 94 - 4.9=54, 579/4.0=31...(18) QG2 ILE 38 + H ILE 22 OK 63 99 - 63 - 1303/3.0=8, 1303/3.6=8...(19) HG3 LYS 51 + H ILE 22 OK 56 100 - 56 - 3.0/1677=9, 3.0/1665=7...(20) HG2 LYS 51 + H ILE 22 OK 56 99 - 56 - 3.0/1677=9, 3.0/1665=7...(20) QD2 LEU 20 + H ILE 22 OK 47 99 - 48 - 4.7/6201=12, 4.7/6199=6...(13) QD1 LEU 17 - H ILE 22 OK 21 78 - 26 - 7349/4.6=9, 7323/4.6=3 Peak 6217 from nnoeabs.peaks (8.14, 7.92, 119.44 ppm; 3.68 A): 5 out of 5 assignments used, quality = 0.91: * H HIS 23 + H ILE 22 OK 77 100 - 77 - 4.6=50, 6227/4.0=20...(9) H ALA 39 + H ILE 22 OK 33 96 - 35 - 539/3.0=5, 3.6/6202=5...(10) H SER 24 + H ILE 22 OK 26 63 - 42 - 4.6/6224=12, 7525/4.0=8...(11) H ALA 15 + H ILE 22 OK 16 100 - 15 - 539/3.0=2, 551/4.0=2...(6) H VAL 53 + H ILE 22 OK 13 57 - 22 - 4.6/6665=5, 3.6/1758=3...(7) Peak 6218 from nnoeabs.peaks (8.16, 7.92, 119.44 ppm; 3.70 A): 3 out of 6 assignments used, quality = 0.81: * H SER 24 + H ILE 22 OK 52 100 - 52 - 7525/4.0=12, 4.6/6224=12...(10) H HIS 23 + H ILE 22 OK 46 63 - 73 - 4.6=51, 4.3/6213=18...(9) H VAL 53 + H ILE 22 OK 26 100 - 26 - 4.6/6665=5, 6692=4...(9) HE22 GLN 71 - H ILE 22 lone 9 97 - 9 - 439/3.6=2 H THR 30 - H ILE 22 lone 8 93 - 9 - 439/3.6=2, 4.6/6206=1 H ALA 15 - H ILE 22 poor 6 57 - 10 - 539/3.0=1, 551/4.0=1, 559/4.0=1 Peak 6219 from nnoeabs.peaks (8.14, 8.14, 116.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 23 + H HIS 23 OK 100 100 - 100 Peak 6220 from nnoeabs.peaks (3.74, 8.14, 116.28 ppm; 4.87 A): 6 out of 7 assignments used, quality = 0.89: * HA ILE 19 + H HIS 23 OK 53 100 - 54 - 7399/4.3=16, 543/4.4=13...(11) HA LEU 35 + H HIS 23 OK 31 90 - 35 - 7809=10, 1073/6500=4...(11) HA ARG 36 + H HIS 23 OK 30 99 - 30 - 1124=10, 7483/4.3=4...(7) HA GLU 75 + H HIS 23 OK 28 97 - 29 - 3.6/6222=7, 6198/4.6=5...(7) HA VAL 81 + H HIS 23 OK 21 100 - 21 - 7399/4.3=5, 543/4.4=4, 332/4.6=4 HA ALA 57 + H HIS 23 OK 11 81 - 14 - 4.8/6221=2, 543/4.4=2...(4) HD2 PRO 11 - H HIS 23 lone 6 78 - 7 - 7483/4.3=1, 543/4.4=1 Peak 6221 from nnoeabs.peaks (3.89, 8.14, 116.28 ppm; 4.70 A): 5 out of 7 assignments used, quality = 0.82: * HA LEU 20 + H HIS 23 OK 60 100 - 60 - 383=16, 3.6/6222=13...(10) HA GLU 14 + H HIS 23 OK 25 100 - 24 - 140=5, 3.0/6065=4...(9) HA GLU 40 + H HIS 23 OK 20 85 - 24 - 3.6/6535=6, 3.0/6523=5...(8) HA2 GLY 52 + H HIS 23 OK 13 90 - 14 - 1758/4.6=5, 6239/4.6=3 HA GLU 56 + H HIS 23 OK 13 97 - 13 - 6239/4.6=4, 8313/3.6=2...(5) HA VAL 67 - H HIS 23 lone 9 100 - 9 - 6239/4.6=3 HB2 SER 46 - H HIS 23 lone 4 90 - 4 - 6239/4.6=1 Peak 6222 from nnoeabs.peaks (8.69, 8.14, 116.28 ppm; 5.82 A): 3 out of 3 assignments used, quality = 0.85: * H LYS 21 + H HIS 23 OK 72 100 - 73 - 4.6/6224=28, 3.6/6221=17...(14) H MET 76 + H HIS 23 OK 35 90 - 38 - 6201/4.6=10, 3.6/6220=6...(11) H GLY 32 + H HIS 23 OK 15 99 - 15 - 6201/4.6=6, 6382/4.4=2...(4) Peak 6223 from nnoeabs.peaks (3.62, 8.14, 116.28 ppm; 4.36 A): 3 out of 5 assignments used, quality = 1.00: HA ILE 22 + H HIS 23 OK 97 97 - 100 - 3.6=100 HA ILE 38 + H HIS 23 OK 61 100 - 61 - 1289=12, 3.0/6500=9...(15) * HA LYS 21 + H HIS 23 OK 55 100 - 55 - 3.6/6224=23, 3.0/6222=12...(10) HA2 GLY 44 - H HIS 23 lone 4 85 - 5 - HA2 GLY 47 - H HIS 23 lone 4 68 - 6 - Peak 6224 from nnoeabs.peaks (7.92, 8.14, 116.28 ppm; 3.67 A): 2 out of 3 assignments used, quality = 0.83: * H ILE 22 + H HIS 23 OK 76 100 - 76 - 4.6=49, 4.0/6227=20...(9) H LYS 51 + H HIS 23 OK 28 90 - 31 - 532/3.6=6, 544/4.4=6...(11) H THR 55 - H HIS 23 lone 7 78 - 9 - 532/3.6=2, 6241/4.6=1...(4) Peak 6225 from nnoeabs.peaks (3.61, 8.14, 116.28 ppm; 4.46 A): 3 out of 4 assignments used, quality = 1.00: * HA ILE 22 + H HIS 23 OK 100 100 - 100 - 3.6=100 HA ILE 38 + H HIS 23 OK 58 93 - 62 - 1289=12, 3.2/1309=9...(15) HA LYS 21 + H HIS 23 OK 55 97 - 57 - 3.6/6224=23, 3.0/6222=12...(12) HA2 GLY 44 - H HIS 23 lone 3 60 - 5 - Peak 6226 from nnoeabs.peaks (1.73, 8.14, 116.28 ppm; 3.46 A): 4 out of 7 assignments used, quality = 0.88: * HB ILE 22 + H HIS 23 OK 82 100 - 82 - 4.4=47, 2.1/6227=28...(14) HB3 LEU 41 + H HIS 23 OK 14 96 - 14 - 1397/3.6=4, 4.0/6535=3...(4) HB3 LEU 62 + H HIS 23 OK 12 99 - 12 - 534/3.6=3, 554/4.3=2, 6212/4.6=2 HB2 LEU 62 + H HIS 23 OK 12 98 - 12 - 534/3.6=3, 554/4.3=2, 6212/4.6=2 HB2 MET 76 - H HIS 23 lone 9 93 - 10 - 4.0/6222=3, 534/3.6=1 HB2 MET 42 - H HIS 23 lone 5 89 - 5 - HG2 ARG 31 - H HIS 23 lone 3 76 - 4 - Peak 6227 from nnoeabs.peaks (0.39, 8.14, 116.28 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.95: * QG2 ILE 22 + H HIS 23 OK 95 100 - 96 - 4.3=72, 535/3.6=30...(17) Peak 6228 from nnoeabs.peaks (1.66, 8.14, 116.28 ppm; 5.06 A): 3 out of 11 assignments used, quality = 0.96: * HG12 ILE 22 + H HIS 23 OK 90 100 - 90 - 3.2/6227=42, 2.9/6226=28...(12) HD3 LYS 26 + H HIS 23 OK 37 99 - 38 - 4.7/6231=7, 563/4.3=5...(15) HD2 LYS 26 + H HIS 23 OK 37 99 - 38 - 4.7/6231=7, 563/4.3=5...(15) HB2 LYS 26 - H HIS 23 OK 26 63 - 42 - 3.0/6231=9, ~593=9...(13) HD3 LYS 84 - H HIS 23 OK 25 100 - 25 - 563/4.3=5, 536/3.6=4...(6) HD2 LYS 84 - H HIS 23 OK 25 100 - 25 - 563/4.3=5, 536/3.6=4...(6) HB2 LYS 51 - H HIS 23 OK 24 71 - 35 - 4.0/6224=9, 1665/4.6=5...(7) HB3 LYS 37 - H HIS 23 OK 22 100 - 22 - 4.1/6500=9, 4.0/7836=3...(7) HB2 LYS 37 - H HIS 23 OK 22 99 - 22 - 4.1/6500=9, 4.0/7836=3...(7) QB ALA 77 - H HIS 23 OK 14 99 - 14 - 8823/6257=1, 536/3.6=1...(5) HG LEU 62 - H HIS 23 OK 11 60 - 18 - 3.0/6226=4, 3.0/6226=4...(7) Peak 6229 from nnoeabs.peaks (1.01, 8.14, 116.28 ppm; 4.43 A): 3 out of 5 assignments used, quality = 0.98: * HG13 ILE 22 + H HIS 23 OK 88 100 - 88 - 3.2/6227=35, 2.9/6226=24...(17) QG2 ILE 19 + H HIS 23 OK 59 97 - 61 - 7386/4.0=10, 7386/4.0=10...(15) HG13 ILE 38 + H HIS 23 OK 54 87 - 63 - 2.1/1333=11, 3.1/1309=9...(17) QG1 VAL 50 - H HIS 23 OK 35 90 - 38 - 4.4/6224=7, 1649/4.6=7...(11) QD1 LEU 29 - H HIS 23 OK 23 97 - 24 - 901/4.6=6, 537/3.6=2...(9) Peak 6230 from nnoeabs.peaks (0.76, 8.14, 116.28 ppm; 4.61 A): 3 out of 6 assignments used, quality = 0.99: * QD1 ILE 22 + H HIS 23 OK 91 100 - 91 - 3.0/6227=38, 3.2/6226=24...(20) QG2 ILE 38 + H HIS 23 OK 69 99 - 70 - 1309=15, 2.1/1301=10...(18) QD2 LEU 20 + H HIS 23 OK 56 99 - 56 - 3.8/6221=11, 2.1/7410=10...(12) HG3 LYS 51 - H HIS 23 OK 43 100 - 43 - 5.0/6224=6, 538/3.6=6...(12) HG2 LYS 51 - H HIS 23 OK 42 99 - 43 - 5.0/6224=6, 538/3.6=6...(12) QD1 LEU 17 - H HIS 23 OK 17 78 - 22 - 7349/6222=3, 4.5/6101=2...(8) Peak 6231 from nnoeabs.peaks (4.49, 8.14, 116.28 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * HA HIS 23 + H HIS 23 OK 100 100 - 100 - 3.0=100 HA LYS 26 - H HIS 23 OK 28 87 - 33 - 6244/4.6=4, ~593=4...(16) HA ALA 45 - H HIS 23 lone 5 100 - 5 - Peak 6232 from nnoeabs.peaks (3.31, 8.14, 116.28 ppm; 3.38 A): 2 out of 3 assignments used, quality = 0.92: HB3 HIS 23 + H HIS 23 OK 71 100 - 71 - 4.0=60, 1.8/595=9...(6) * HB2 HIS 23 + H HIS 23 OK 71 100 - 71 - 4.0=60, 1.8/595=9...(6) HD3 ARG 66 - H HIS 23 lone 1 78 - 2 - Peak 6233 from nnoeabs.peaks (3.31, 8.14, 116.28 ppm; 3.38 A): 2 out of 3 assignments used, quality = 0.92: * HB3 HIS 23 + H HIS 23 OK 71 100 - 71 - 4.0=60, 1.8/595=9...(6) HB2 HIS 23 + H HIS 23 OK 71 100 - 71 - 4.0=60, 1.8/595=9...(6) HD3 ARG 66 - H HIS 23 lone 1 78 - 2 - Peak 6234 from nnoeabs.peaks (7.16, 8.14, 116.28 ppm; 3.94 A): 5 out of 5 assignments used, quality = 0.92: * HD2 HIS 23 + H HIS 23 OK 63 100 - 63 - 6.0=28, 4.0/6232=13...(8) H ARG 25 + H HIS 23 OK 61 100 - 61 - 6257=20, 6258/3.0=13...(12) QD PHE 74 + H HIS 23 OK 21 97 - 22 - 7479/4.4=4, 7480/4.3=4...(7) HZ PHE 74 + H HIS 23 OK 17 98 - 17 - 7480/4.3=3, 540/3.6=3...(5) QD TYR 60 + H HIS 23 OK 11 95 - 11 - 540/3.6=2, 6247/4.6=1...(5) Peak 6236 from nnoeabs.peaks (8.16, 8.14, 116.28 ppm; diagonal): 1 out of 1 assignment used, quality = 0.63: H HIS 23 + H HIS 23 OK 63 63 - 100 Reference assignment not found: H SER 24 - H HIS 23 Peak 6237 from nnoeabs.peaks (7.16, 8.14, 116.28 ppm; 3.94 A): 5 out of 5 assignments used, quality = 0.92: HD2 HIS 23 + H HIS 23 OK 63 100 - 63 - 6.0=28, 4.0/6232=13...(8) * H ARG 25 + H HIS 23 OK 61 100 - 61 - 6257=20, 6258/3.0=13...(12) QD PHE 74 + H HIS 23 OK 21 98 - 22 - 7479/4.4=4, 7480/4.3=4...(7) HZ PHE 74 + H HIS 23 OK 17 99 - 17 - 7480/4.3=3, 540/3.6=3...(5) QD TYR 60 + H HIS 23 OK 11 93 - 11 - 540/3.6=2, 6247/4.6=1...(5) Peak 6238 from nnoeabs.peaks (8.16, 8.16, 113.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 24 + H SER 24 OK 100 100 - 100 Peak 6239 from nnoeabs.peaks (3.89, 8.16, 113.76 ppm; 4.38 A): 5 out of 7 assignments used, quality = 0.60: * HA LEU 20 + H SER 24 OK 34 100 - 35 - 385/4.7=9, 384/4.7=9...(7) HA GLU 56 + H SER 24 OK 14 97 - 14 - 3.9/7517=2, 6221/4.6=2...(5) HA2 GLY 52 + H SER 24 OK 12 90 - 13 - 1757=3, 1.8/1763=2, 6221/4.6=2 HA GLU 14 + H SER 24 OK 11 100 - 11 - 6221/4.6=4, 602/4.7=1, 602/4.7=1 HA VAL 67 + H SER 24 OK 10 100 - 10 - 3.2/7524=3, 2268/7524=1...(4) HA GLU 40 - H SER 24 lone 8 85 - 9 - 6221/4.6=3, 2.9/7517=1 HB2 SER 46 - H SER 24 lone 5 90 - 5 - 1556/4.1=1, 1.8/6250=1 Peak 6240 from nnoeabs.peaks (3.62, 8.16, 113.76 ppm; 3.91 A): 3 out of 5 assignments used, quality = 0.85: * HA LYS 21 + H SER 24 OK 56 100 - 56 - 8975/5.0=18, 439=11...(12) HA ILE 22 + H SER 24 OK 48 97 - 49 - 3.2/7525=16, 3.0/6218=11...(9) HA ILE 38 + H SER 24 OK 33 100 - 34 - 615/4.1=5, 1289/4.6=5...(9) HA2 GLY 44 - H SER 24 lone 5 85 - 6 - 4.7/7516=2, 6255/4.6=1 HA2 GLY 47 - H SER 24 lone 4 68 - 6 - 615/4.1=1, 621/4.1=1 Peak 6241 from nnoeabs.peaks (7.92, 8.16, 113.76 ppm; 5.89 A): 3 out of 3 assignments used, quality = 0.92: * H ILE 22 + H SER 24 OK 84 100 - 84 - 4.0/7525=31, 6224/4.6=28...(13) H LYS 51 + H SER 24 OK 37 90 - 41 - 6224/4.6=10, 6659=5...(13) H THR 55 + H SER 24 OK 21 78 - 26 - 3.9/7516=6, 6713=4...(8) Peak 6242 from nnoeabs.peaks (3.61, 8.16, 113.76 ppm; 4.04 A): 3 out of 4 assignments used, quality = 0.86: HA LYS 21 + H SER 24 OK 57 97 - 58 - 8975/5.0=18, 439=11...(13) * HA ILE 22 + H SER 24 OK 52 100 - 52 - 3.2/7525=17, 3.0/6218=12...(10) HA ILE 38 + H SER 24 OK 33 93 - 35 - 615/4.1=5, 1289/4.6=5...(9) HA2 GLY 44 - H SER 24 lone 4 60 - 7 - 4.7/7516=2, 6255/4.6=1 Peak 6243 from nnoeabs.peaks (8.14, 8.16, 113.76 ppm; diagonal): 1 out of 1 assignment used, quality = 0.63: H SER 24 + H SER 24 OK 63 63 - 100 Reference assignment not found: H HIS 23 - H SER 24 Peak 6244 from nnoeabs.peaks (4.49, 8.16, 113.76 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * HA HIS 23 + H SER 24 OK 100 100 - 100 - 3.6=100 HA LYS 26 - H SER 24 OK 32 87 - 37 - 3.0/6274=12, ~6275=9...(9) HA ALA 45 - H SER 24 lone 5 100 - 5 - 6258/4.6=1 Peak 6245 from nnoeabs.peaks (3.31, 8.16, 113.76 ppm; 3.97 A): 2 out of 3 assignments used, quality = 0.93: HB3 HIS 23 + H SER 24 OK 74 100 - 74 - 4.7=62, 6233/4.6=11...(7) * HB2 HIS 23 + H SER 24 OK 74 100 - 74 - 4.7=62, 6233/4.6=11...(7) HD3 ARG 66 - H SER 24 lone 2 78 - 3 - Peak 6246 from nnoeabs.peaks (3.31, 8.16, 113.76 ppm; 3.97 A): 2 out of 3 assignments used, quality = 0.93: * HB3 HIS 23 + H SER 24 OK 74 100 - 74 - 4.7=62, 6233/4.6=11...(7) HB2 HIS 23 + H SER 24 OK 74 100 - 74 - 4.7=62, 6233/4.6=11...(7) HD3 ARG 66 - H SER 24 lone 2 78 - 3 - Peak 6247 from nnoeabs.peaks (7.16, 8.16, 113.76 ppm; 3.13 A): 4 out of 5 assignments used, quality = 0.84: H ARG 25 + H SER 24 OK 70 100 - 70 - 4.6=32, 2.9/7516=10...(15) * HD2 HIS 23 + H SER 24 OK 29 100 - 29 - 4.0/6245=7, 4.0/6245=7...(9) QD PHE 74 + H SER 24 OK 14 97 - 14 - 626/4.1=2, 620/4.1=2...(4) HZ PHE 74 + H SER 24 OK 12 98 - 12 - 626/4.1=1, 620/4.1=1...(4) QD TYR 60 - H SER 24 lone 8 95 - 8 - Peak 6249 from nnoeabs.peaks (4.74, 8.16, 113.76 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 24 + H SER 24 OK 100 100 - 100 - 3.0=100 HA LEU 29 - H SER 24 OK 35 97 - 37 - 617/4.1=5, 623/4.1=5...(12) HB THR 70 - H SER 24 lone 2 60 - 4 - Peak 6250 from nnoeabs.peaks (4.35, 8.16, 113.76 ppm; 3.67 A): 3 out of 7 assignments used, quality = 0.92: * HB2 SER 24 + H SER 24 OK 90 100 - 90 - 4.1=73, 2.8/7512=33...(7) HA MET 27 + H SER 24 OK 15 60 - 24 - ~8976=5, ~8977=5...(7) HA VAL 69 + H SER 24 OK 14 83 - 17 - ~9001=3, ~9002=2...(7) HA ASP 18 - H SER 24 lone 6 97 - 6 - 6261/4.6=1 HA LYS 84 - H SER 24 lone 5 100 - 5 - 6261/4.6=1 HB3 SER 46 - H SER 24 lone 4 100 - 4 - 1.8/6239=1 HA GLU 64 - H SER 24 lone 2 63 - 3 - Peak 6251 from nnoeabs.peaks (4.06, 8.16, 113.76 ppm; 3.61 A): 1 out of 6 assignments used, quality = 0.87: * HB3 SER 24 + H SER 24 OK 87 100 - 87 - 4.1=69, 2.8/7512=32...(7) HA THR 30 - H SER 24 poor 9 60 - 16 - ~6354=2, ~610=2...(7) HA ILE 33 - H SER 24 poor 9 60 - 15 - 3.2/7695=2, 3.0/7693=2...(7) HA MET 76 - H SER 24 lone 9 96 - 9 - 6262/4.6=2, 613/3.0=2, 619/4.1=1 HA ALA 48 - H SER 24 lone 4 78 - 5 - HA ALA 79 - H SER 24 lone 2 60 - 3 - Peak 6252 from nnoeabs.peaks (7.16, 8.16, 113.76 ppm; 3.13 A): 4 out of 5 assignments used, quality = 0.84: * H ARG 25 + H SER 24 OK 70 100 - 70 - 4.6=32, 2.9/7516=10...(15) HD2 HIS 23 + H SER 24 OK 29 100 - 29 - 4.0/6245=7, 4.0/6245=7...(9) QD PHE 74 + H SER 24 OK 14 98 - 14 - 626/4.1=2, 620/4.1=2...(4) HZ PHE 74 + H SER 24 OK 12 99 - 12 - 626/4.1=1, 620/4.1=1...(4) QD TYR 60 - H SER 24 lone 7 93 - 8 - Peak 6254 from nnoeabs.peaks (7.16, 7.16, 122.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 25 + H ARG 25 OK 100 100 - 100 Peak 6255 from nnoeabs.peaks (3.62, 7.16, 122.44 ppm; 4.14 A): 4 out of 5 assignments used, quality = 0.92: HA ILE 22 + H ARG 25 OK 68 97 - 70 - 3.2/7536=14, 3.6/6257=13...(16) * HA LYS 21 + H ARG 25 OK 51 100 - 51 - 8975/7515=12, 6240/4.6=8...(16) HA ILE 38 + H ARG 25 OK 43 100 - 43 - 615/4.3=6, 4.1/7868=5...(14) HA2 GLY 44 + H ARG 25 OK 11 85 - 13 - 4.7/6263=3, ~6565=2...(4) HA2 GLY 47 - H ARG 25 poor 8 68 - 11 - 615/4.3=1, 1567/4.6=1...(5) Peak 6256 from nnoeabs.peaks (3.61, 7.16, 122.44 ppm; 4.21 A): 3 out of 4 assignments used, quality = 0.92: * HA ILE 22 + H ARG 25 OK 72 100 - 72 - 3.2/7536=15, 3.6/6257=13...(16) HA LYS 21 + H ARG 25 OK 51 97 - 52 - 8975/7515=12, 6242/4.6=9...(16) HA ILE 38 + H ARG 25 OK 41 93 - 44 - 615/4.3=6, 4.1/7868=5...(14) HA2 GLY 44 - H ARG 25 poor 8 60 - 13 - 4.7/6263=3, ~6565=2...(4) Peak 6257 from nnoeabs.peaks (8.14, 7.16, 122.44 ppm; 3.42 A): 3 out of 5 assignments used, quality = 0.75: * H HIS 23 + H ARG 25 OK 47 100 - 47 - 6234=12, 3.0/6258=9...(10) H SER 24 + H ARG 25 OK 45 63 - 72 - 4.6=42, 5.0/7515=11...(15) H ALA 39 + H ARG 25 OK 13 96 - 14 - 3.6/6255=4, 4.3/7863=3 H VAL 53 - H ARG 25 poor 6 57 - 11 - 4.0/8254=3, 4.0/8247=2 H ALA 15 - H ARG 25 lone 6 100 - 6 - Peak 6258 from nnoeabs.peaks (4.49, 7.16, 122.44 ppm; 4.29 A): 2 out of 3 assignments used, quality = 0.78: * HA HIS 23 + H ARG 25 OK 55 100 - 56 - 3.6/6247=19, 3.0/6257=16...(8) HA LYS 26 + H ARG 25 OK 50 87 - 58 - 3.0/6276=22, 3.6/7530=15...(14) HA ALA 45 - H ARG 25 lone 9 100 - 9 - 6273/4.6=3, ~8059=2 Peak 6259 from nnoeabs.peaks (8.16, 7.16, 122.44 ppm; 3.04 A): 4 out of 6 assignments used, quality = 0.81: * H SER 24 + H ARG 25 OK 67 100 - 67 - 4.6=30, 7516/2.9=10...(15) H HIS 23 + H ARG 25 OK 22 63 - 36 - 3.0/6258=7, 4.6/6247=7...(11) H THR 30 + H ARG 25 OK 18 93 - 19 - 3.6/6260=4, 6354/3.6=4...(7) H VAL 53 + H ARG 25 OK 11 100 - 11 - 4.0/8254=2, 4.0/8247=2 HE22 GLN 71 - H ARG 25 lone 10 97 - 10 - H ALA 15 - H ARG 25 lone 2 57 - 3 - Peak 6260 from nnoeabs.peaks (4.74, 7.16, 122.44 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 24 + H ARG 25 OK 100 100 - 100 - 3.6=100 HA LEU 29 - H ARG 25 OK 36 97 - 37 - 3.9/7613=8, 3.9/7615=7...(8) HB THR 70 - H ARG 25 lone 4 60 - 6 - 4.4/8663=2 Peak 6261 from nnoeabs.peaks (4.35, 7.16, 122.44 ppm; 4.58 A): 1 out of 7 assignments used, quality = 1.00: * HB2 SER 24 + H ARG 25 OK 100 100 - 100 - 4.3=100 HA MET 27 - H ARG 25 OK 36 60 - 61 - 2.9/7530=20, ~7531=12...(15) HA VAL 69 - H ARG 25 OK 22 83 - 26 - 3.2/8639=5, 3.2/8642=5...(7) HA ASP 18 - H ARG 25 OK 20 97 - 20 - 3.0/6270=4, 4.6/7378=3...(8) HA LYS 84 - H ARG 25 OK 14 100 - 14 - 4.0/7534=1, 4.0/7534=1...(4) HA GLU 64 - H ARG 25 lone 4 63 - 7 - HB3 SER 46 - H ARG 25 lone 4 100 - 3 - Peak 6262 from nnoeabs.peaks (4.06, 7.16, 122.44 ppm; 5.02 A): 1 out of 6 assignments used, quality = 1.00: * HB3 SER 24 + H ARG 25 OK 100 100 - 100 - 4.3=100 HA MET 76 - H ARG 25 OK 32 96 - 34 - 5.3/8792=7, 4.3/8823=6...(9) HA ILE 33 - H ARG 25 OK 19 60 - 32 - 3.2/7708=8, 4.2/7706=4...(9) HA THR 30 - H ARG 25 OK 14 60 - 24 - 3.0/6259=7, 613/3.6=3...(7) HA ALA 48 - H ARG 25 poor 9 78 - 11 - 3.6/8735=2, 613/3.6=2...(5) HA ALA 79 - H ARG 25 lone 5 60 - 8 - ~7104=2 Peak 6263 from nnoeabs.peaks (4.18, 7.16, 122.44 ppm; 3.11 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 25 + H ARG 25 OK 100 100 - 100 - 2.9=100 HA PRO 43 - H ARG 25 OK 19 92 - 21 - 2.3/6264=4, 648/4.0=3...(10) HA ALA 77 - H ARG 25 OK 15 81 - 19 - 2.1/8823=4, 648/4.0=2...(9) HB THR 55 - H ARG 25 lone 7 96 - 7 - 7516/4.6=1, 648/4.0=1 HA SER 86 - H ARG 25 lone 1 65 - 1 - Peak 6264 from nnoeabs.peaks (1.92, 7.16, 122.44 ppm; 3.20 A): 7 out of 15 assignments used, quality = 0.91: * HB2 ARG 25 + H ARG 25 OK 75 100 - 76 - 4.0=51, 1.8/647=16...(11) HB2 PRO 43 + H ARG 25 OK 27 97 - 28 - 2.3/6263=4, 629/2.9=4...(10) HB2 GLU 56 + H ARG 25 OK 19 100 - 19 - 629/2.9=2, 3.0/6265=2...(7) HB ILE 33 + H ARG 25 OK 13 87 - 15 - 2.1/7708=3, 3.2/7706=2...(5) HB VAL 69 + H ARG 25 OK 12 78 - 15 - 2.1/8642=3, 9000/3.6=3...(4) HB3 LYS 80 + H ARG 25 OK 12 73 - 16 - 1.8/6265=3, ~2634=2...(7) QE MET 42 + H ARG 25 OK 11 97 - 11 - 7993=2, 7995/4.6=1 HB2 MET 59 - H ARG 25 lone 8 87 - 9 - 3.8/7530=2, 4.6/6800=1 HB VAL 81 - H ARG 25 lone 8 95 - 8 - 3.0/7378=1 HG3 PRO 11 - H ARG 25 poor 7 63 - 12 - 1.8/6267=2, 629/2.9=1...(5) HB3 PRO 11 - H ARG 25 poor 7 60 - 12 - 2.3/6267=1, 649/4.0=1...(4) HB3 ARG 36 - H ARG 25 lone 7 100 - 6 - QE MET 59 - H ARG 25 lone 6 90 - 7 - 6.2/7530=1 QE MET 82 - H ARG 25 lone 5 100 - 5 - HB VAL 67 - H ARG 25 lone 2 83 - 3 - Peak 6265 from nnoeabs.peaks (2.03, 7.16, 122.44 ppm; 3.00 A): 6 out of 11 assignments used, quality = 0.89: * HB3 ARG 25 + H ARG 25 OK 67 100 - 67 - 4.0=42, 1.8/6264=11...(10) HB3 LYS 26 + H ARG 25 OK 28 90 - 31 - 4.0/6276=8, 3.0/6258=6...(10) HB3 MET 27 + H ARG 25 OK 27 100 - 27 - 4.0/7530=6, 8977/3.6=5...(8) HG3 GLU 56 + H ARG 25 OK 15 99 - 15 - 8309/2.9=3, 3.0/6264=2...(4) HB2 LYS 80 + H ARG 25 OK 14 93 - 15 - 2634/2.9=3, 1.8/6264=2...(6) HG2 PRO 43 + H ARG 25 OK 11 60 - 18 - 2.3/6264=3, 3.8/6263=2...(9) HB3 ARG 65 - H ARG 25 lone 5 68 - 7 - 3.4/6269=1 HG LEU 41 - H ARG 25 lone 5 99 - 5 - HB3 GLU 40 - H ARG 25 lone 3 100 - 3 - HB2 GLU 72 - H ARG 25 lone 2 90 - 2 - HB3 GLU 14 - H ARG 25 lone 1 60 - 2 - Peak 6266 from nnoeabs.peaks (1.80, 7.16, 122.44 ppm; 3.22 A): 5 out of 11 assignments used, quality = 0.94: * HG2 ARG 25 + H ARG 25 OK 69 100 - 69 - 4.8=30, 2.9/647=13...(15) HG3 ARG 25 + H ARG 25 OK 69 100 - 69 - 4.8=30, 2.9/647=13...(15) QE MET 76 + H ARG 25 OK 16 93 - 18 - 8792=5, 8797/4.0=3...(6) HB3 LYS 21 + H ARG 25 OK 16 99 - 16 - 3.0/6256=5, 454/4.3=3...(4) HG2 PRO 11 + H ARG 25 OK 10 87 - 12 - 652/4.0=2, 632/2.9=2...(5) HB3 GLU 49 - H ARG 25 lone 6 83 - 7 - 4.2/6270=3 HG2 ARG 63 - H ARG 25 lone 5 87 - 6 - 3.0/8488=1, 3.0/8489=1 HB2 LYS 84 - H ARG 25 lone 5 65 - 7 - 3.0/6261=1, 6281/4.6=1 HB2 ARG 31 - H ARG 25 lone 4 93 - 4 - HB3 ARG 31 - H ARG 25 lone 4 93 - 4 - HB2 ARG 66 - H ARG 25 lone 3 96 - 3 - Peak 6267 from nnoeabs.peaks (1.80, 7.16, 122.44 ppm; 3.22 A): 5 out of 11 assignments used, quality = 0.94: * HG3 ARG 25 + H ARG 25 OK 69 100 - 69 - 4.8=30, 2.9/647=13...(15) HG2 ARG 25 + H ARG 25 OK 69 100 - 69 - 4.8=30, 2.9/647=13...(15) QE MET 76 + H ARG 25 OK 17 97 - 18 - 8792=5, 8797/4.0=3...(6) HB3 LYS 21 + H ARG 25 OK 16 100 - 16 - 3.0/6256=5, 454/4.3=3...(4) HG2 PRO 11 + H ARG 25 OK 11 92 - 12 - 652/4.0=2, 632/2.9=2...(5) HB3 GLU 49 - H ARG 25 lone 6 89 - 7 - 4.2/6270=3 HB2 LYS 84 - H ARG 25 lone 5 73 - 7 - 3.0/6261=1, 6281/4.6=1 HG2 ARG 63 - H ARG 25 lone 5 81 - 6 - 3.0/8488=1, 3.0/8489=1 HB2 ARG 31 - H ARG 25 lone 4 97 - 4 - HB3 ARG 31 - H ARG 25 lone 4 97 - 4 - HB2 ARG 66 - H ARG 25 lone 3 98 - 3 - Peak 6268 from nnoeabs.peaks (3.22, 7.16, 122.44 ppm; 4.64 A): 2 out of 4 assignments used, quality = 0.99: HD3 ARG 25 + H ARG 25 OK 89 100 - 89 - 6.2=42, 3.8/647=21...(16) * HD2 ARG 25 + H ARG 25 OK 89 100 - 89 - 6.2=42, 3.8/647=21...(16) HD2 ARG 65 - H ARG 25 OK 19 100 - 19 - 633/2.9=3, 654/4.0=3...(7) HD3 ARG 36 - H ARG 25 lone 9 92 - 9 - 633/2.9=2, 1174/4.0=1...(4) Peak 6269 from nnoeabs.peaks (3.22, 7.16, 122.44 ppm; 4.64 A): 2 out of 4 assignments used, quality = 0.99: * HD3 ARG 25 + H ARG 25 OK 89 100 - 89 - 6.2=42, 3.8/647=21...(16) HD2 ARG 25 + H ARG 25 OK 89 100 - 89 - 6.2=42, 3.8/647=21...(16) HD2 ARG 65 - H ARG 25 OK 19 100 - 19 - 633/2.9=3, 654/4.0=3...(7) HD3 ARG 36 - H ARG 25 lone 9 92 - 9 - 633/2.9=2, 1174/4.0=1...(4) Peak 6270 from nnoeabs.peaks (8.06, 7.16, 122.44 ppm; 3.74 A): 4 out of 5 assignments used, quality = 0.91: * H LYS 26 + H ARG 25 OK 83 100 - 84 - 4.6=53, 6275/3.6=18...(19) H VAL 50 + H ARG 25 OK 28 99 - 29 - 3.9/8145=6, 635/2.9=4...(7) H ASP 18 + H ARG 25 OK 14 95 - 15 - 635/2.9=2, 3.0/6261=2...(4) H LEU 17 + H ARG 25 OK 14 97 - 14 - 635/2.9=2, 655/4.0=2, 645/4.0=1 H GLU 14 - H ARG 25 lone 4 68 - 5 - 4.5/6257=1 Peak 6271 from nnoeabs.peaks (8.06, 8.06, 115.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 26 + H LYS 26 OK 100 100 - 100 Peak 6273 from nnoeabs.peaks (4.49, 8.06, 115.31 ppm; 3.83 A): 3 out of 3 assignments used, quality = 0.94: HA LYS 26 + H LYS 26 OK 87 87 - 100 - 3.0=100 * HA HIS 23 + H LYS 26 OK 39 100 - 39 - 3.6/6274=11, 6258/4.6=8...(11) HA ALA 45 + H LYS 26 OK 21 100 - 20 - 2.1/8080=4, 703/4.0=3...(6) Peak 6274 from nnoeabs.peaks (8.16, 8.06, 115.31 ppm; 4.58 A): 5 out of 6 assignments used, quality = 0.84: * H SER 24 + H LYS 26 OK 70 100 - 70 - 3.0/6275=28, 7516/3.6=20...(10) H THR 30 + H LYS 26 OK 17 93 - 18 - 3.6/6275=8, 6259/4.6=4...(4) H HIS 23 + H LYS 26 OK 16 63 - 26 - 3.0/6273=10, 6234/4.6=6...(7) HE22 GLN 71 + H LYS 26 OK 12 97 - 13 - 6259/4.6=2, 8692/7.0=1...(5) H VAL 53 + H LYS 26 OK 11 100 - 11 - 6259/4.6=3 H ALA 15 - H LYS 26 lone 5 57 - 8 - 6080=1, 4.5/6096=1, 3.6/141=1 Peak 6275 from nnoeabs.peaks (4.74, 8.06, 115.31 ppm; 3.83 A): 0 out of 3 assignments used, low quality = 0.40: ! HA SER 24 - H LYS 26 OK 32 100 - 33 - 3.6/6276=16, 3.0/6274=12...(4) HA LEU 29 - H LYS 26 OK 11 97 - 11 - 6260/4.6=5, 3.6/6274=3 HB THR 70 - H LYS 26 lone 1 60 - 2 - Peak 6276 from nnoeabs.peaks (7.16, 8.06, 115.31 ppm; 3.94 A): 3 out of 5 assignments used, quality = 0.92: * H ARG 25 + H LYS 26 OK 88 100 - 88 - 4.6=62, 3.6/6275=19...(19) QD TYR 60 + H LYS 26 OK 16 93 - 17 - 627/3.6=5, 647/4.4=4, 637/4.4=3 HD2 HIS 23 + H LYS 26 OK 15 100 - 15 - 4.9/6273=5, 647/4.4=2...(6) QD PHE 74 - H LYS 26 lone 9 98 - 9 - 627/3.6=2, 647/4.4=2, 637/4.4=1 HZ PHE 74 - H LYS 26 lone 9 99 - 9 - 627/3.6=2, 647/4.4=1, 637/4.4=1 Peak 6277 from nnoeabs.peaks (4.18, 8.06, 115.31 ppm; 4.34 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 25 + H LYS 26 OK 100 100 - 100 - 3.6=100 HA PRO 43 - H LYS 26 OK 20 92 - 22 - 648/4.4=6, 638/4.4=4...(6) HA ALA 77 - H LYS 26 OK 20 81 - 25 - 648/4.4=4, 8824/4.6=3...(7) HB THR 55 - H LYS 26 lone 10 96 - 10 - 7554/4.6=2, 648/4.4=2...(4) HA SER 86 - H LYS 26 lone 2 65 - 3 - Peak 6278 from nnoeabs.peaks (1.92, 8.06, 115.31 ppm; 4.46 A): 1 out of 15 assignments used, quality = 1.00: * HB2 ARG 25 + H LYS 26 OK 100 100 - 100 - 4.4=100 HB3 LYS 80 - H LYS 26 OK 30 73 - 41 - 1.8/6286=6, ~695=5...(16) HB2 PRO 43 - H LYS 26 OK 28 97 - 29 - 629/3.6=6, 2.3/6277=5...(8) HB2 GLU 56 - H LYS 26 OK 20 100 - 20 - 8306/3.6=5, 649/4.4=3...(6) QE MET 42 - H LYS 26 OK 17 97 - 17 - 7995=5, 7993/4.6=4, 629/3.6=1 HB2 MET 59 - H LYS 26 OK 17 87 - 19 - 3.8/6293=6, 1907/4.6=4...(5) QE MET 59 - H LYS 26 OK 15 90 - 17 - 1940/4.6=4, 3.4/7550=3...(5) QE MET 82 - H LYS 26 OK 12 100 - 12 - 8924/3.0=3, 8924/6273=2 HB VAL 69 - H LYS 26 OK 11 78 - 14 - 3.0/7551=2, 9000/6275=2...(4) HB3 ARG 36 - H LYS 26 lone 8 100 - 7 - 8306/3.6=1 HB VAL 81 - H LYS 26 lone 7 95 - 7 - 629/3.6=1, 6264/4.6=1 HB ILE 33 - H LYS 26 lone 7 87 - 8 - 6264/4.6=2, 629/3.6=1 HG3 PRO 11 - H LYS 26 poor 7 63 - 11 - 1.8/6281=2, 649/4.4=2...(4) HB3 PRO 11 - H LYS 26 poor 6 60 - 10 - 2.3/6281=2, 649/4.4=2...(4) HB VAL 67 - H LYS 26 lone 2 83 - 3 - Peak 6279 from nnoeabs.peaks (2.03, 8.06, 115.31 ppm; 3.78 A): 2 out of 11 assignments used, quality = 0.96: HB3 LYS 26 + H LYS 26 OK 84 90 - 93 - 4.0=82, 1.8/704=22...(16) * HB3 ARG 25 + H LYS 26 OK 77 100 - 77 - 4.4=65, 4.0/6276=14...(10) HB3 MET 27 - H LYS 26 OK 41 100 - 41 - 4.0/6295=17, 2.8/7550=5...(8) HB2 LYS 80 - H LYS 26 OK 36 93 - 38 - 695/3.0=6, 707/4.0=5...(16) HG3 GLU 56 - H LYS 26 OK 17 99 - 17 - 8309/3.6=4, 6265/4.6=2...(6) HG2 PRO 43 - H LYS 26 poor 8 60 - 14 - 1516/3.6=3, 3.8/6277=3...(5) HG LEU 41 - H LYS 26 lone 7 99 - 7 - 6307/4.6=2 HB3 GLU 40 - H LYS 26 lone 5 100 - 5 - HB3 ARG 65 - H LYS 26 lone 4 68 - 6 - 630/3.6=1 HB2 GLU 72 - H LYS 26 lone 4 90 - 4 - HB3 GLU 14 - H LYS 26 lone 2 60 - 4 - Peak 6280 from nnoeabs.peaks (1.80, 8.06, 115.31 ppm; 4.60 A): 7 out of 11 assignments used, quality = 0.93: HG3 ARG 25 + H LYS 26 OK 56 100 - 56 - 4.8/6276=16, 631/3.6=13...(13) * HG2 ARG 25 + H LYS 26 OK 56 100 - 56 - 4.8/6276=16, 631/3.6=13...(13) QE MET 76 + H LYS 26 OK 24 93 - 26 - 8792/4.6=7, 8797/4.4=6...(6) HB2 LYS 84 + H LYS 26 OK 21 65 - 32 - 3.7/6289=3, 3.7/6289=3...(14) HB3 GLU 49 + H LYS 26 OK 16 83 - 18 - 1.8/1600=3, ~8132=3...(5) HG2 PRO 11 + H LYS 26 OK 14 87 - 16 - 652/4.4=3, 632/3.6=3...(5) HB3 LYS 21 + H LYS 26 OK 12 99 - 12 - 6266/4.6=2, 631/3.6=2...(5) HB2 ARG 66 - H LYS 26 lone 9 96 - 9 - 8999/4.7=2, 8999/4.7=2 HB2 ARG 31 - H LYS 26 lone 7 93 - 7 - HB3 ARG 31 - H LYS 26 lone 7 93 - 7 - HG2 ARG 63 - H LYS 26 lone 6 87 - 7 - Peak 6281 from nnoeabs.peaks (1.80, 8.06, 115.31 ppm; 4.60 A): 7 out of 11 assignments used, quality = 0.93: * HG3 ARG 25 + H LYS 26 OK 56 100 - 56 - 4.8/6276=16, 631/3.6=13...(13) HG2 ARG 25 + H LYS 26 OK 56 100 - 56 - 4.8/6276=16, 631/3.6=13...(13) QE MET 76 + H LYS 26 OK 26 97 - 27 - 8792/4.6=7, 8797/4.4=6...(6) HB2 LYS 84 + H LYS 26 OK 24 73 - 32 - 3.7/6289=3, 3.7/6289=3...(14) HB3 GLU 49 + H LYS 26 OK 17 89 - 19 - 1.8/1600=3, ~8132=3...(5) HG2 PRO 11 + H LYS 26 OK 15 92 - 16 - 652/4.4=3, 632/3.6=3...(5) HB3 LYS 21 + H LYS 26 OK 12 100 - 12 - 6266/4.6=2, 631/3.6=2...(5) HB2 ARG 66 - H LYS 26 lone 9 98 - 9 - 8999/4.7=2, 8999/4.7=2 HB2 ARG 31 - H LYS 26 lone 7 97 - 7 - HB3 ARG 31 - H LYS 26 lone 7 97 - 7 - HG2 ARG 63 - H LYS 26 lone 6 81 - 7 - Peak 6284 from nnoeabs.peaks (4.47, 8.06, 115.31 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 26 + H LYS 26 OK 100 100 - 100 - 3.0=100 HA HIS 23 - H LYS 26 OK 30 89 - 33 - 3.6/6274=9, 6258/4.6=6...(9) HA ALA 45 - H LYS 26 OK 16 87 - 18 - 2.1/8080=4, 703/4.0=3...(6) Peak 6285 from nnoeabs.peaks (1.69, 8.06, 115.31 ppm; 3.58 A): 3 out of 14 assignments used, quality = 0.96: * HB2 LYS 26 + H LYS 26 OK 84 100 - 84 - 4.0=69, 4.3/6295=14...(13) HD2 LYS 26 + H LYS 26 OK 53 81 - 65 - 6.0=21, 3.7/704=13...(20) HD3 LYS 26 + H LYS 26 OK 51 78 - 65 - 6.0=21, 3.7/704=13...(20) HD3 LYS 80 - H LYS 26 OK 29 97 - 30 - 2695/4.7=4, 2695/4.7=4...(14) HD2 LYS 84 - H LYS 26 OK 18 71 - 26 - 698/3.0=3, 3.0/6287=2...(10) HD3 LYS 84 - H LYS 26 OK 17 68 - 26 - 698/3.0=3, 3.0/6287=2...(10) QB ALA 77 - H LYS 26 OK 14 81 - 17 - 2581/3.6=3, 2.1/6277=3...(6) HB2 MET 76 - H LYS 26 lone 6 65 - 8 - 3.0/7550=2, 4.2/6281=2, 704=1 HG12 ILE 22 - H LYS 26 lone 4 63 - 7 - ~7497=2, 7533/4.6=2 HG3 ARG 63 - H LYS 26 lone 4 99 - 3 - HB2 MET 42 - H LYS 26 lone 3 73 - 5 - 4.3/7995=2 HB2 LYS 37 - H LYS 26 lone 3 81 - 4 - HB3 LYS 37 - H LYS 26 lone 3 73 - 4 - HG2 ARG 31 - H LYS 26 lone 3 87 - 3 - Peak 6286 from nnoeabs.peaks (2.05, 8.06, 115.31 ppm; 3.90 A): 2 out of 12 assignments used, quality = 0.99: * HB3 LYS 26 + H LYS 26 OK 97 100 - 97 - 4.0=90, 1.8/704=23...(16) HB3 ARG 25 + H LYS 26 OK 74 90 - 82 - 4.4=71, 4.0/6276=15...(9) HB2 LYS 80 - H LYS 26 OK 41 100 - 42 - 695/3.0=7, 707/4.0=5...(16) HB3 MET 27 - H LYS 26 OK 35 83 - 42 - 4.0/6295=18, 2.8/7550=6...(9) HG3 GLU 56 - H LYS 26 OK 18 98 - 18 - 8309/3.6=4, 3.0/6278=2...(6) HG2 PRO 43 - H LYS 26 OK 17 95 - 18 - 1516/3.6=5, 3.8/6277=3...(5) HB3 PRO 43 - H LYS 26 OK 11 68 - 16 - 1508/3.6=4, 2.3/6277=4...(4) HG LEU 41 - H LYS 26 lone 7 98 - 7 - 6298/4.6=2 HB3 ARG 65 - H LYS 26 lone 7 97 - 7 - 630/3.6=1 HB3 GLU 40 - H LYS 26 lone 5 97 - 5 - HB2 GLU 72 - H LYS 26 lone 5 100 - 5 - HG3 GLU 13 - H LYS 26 lone 4 78 - 5 - Peak 6287 from nnoeabs.peaks (1.41, 8.06, 115.31 ppm; 3.82 A): 2 out of 8 assignments used, quality = 0.98: HG3 LYS 26 + H LYS 26 OK 84 100 - 84 - 4.7=52, 2.9/704=18...(19) * HG2 LYS 26 + H LYS 26 OK 84 100 - 84 - 4.7=52, 2.9/704=18...(19) HG2 LYS 80 - H LYS 26 OK 31 98 - 32 - 696/3.0=5, 721/4.0=4...(12) HG2 LYS 84 - H LYS 26 OK 21 68 - 30 - 697/3.0=3, 3.0/6289=3...(17) HG3 LYS 84 - H LYS 26 OK 21 68 - 30 - 697/3.0=3, 3.0/6289=3...(17) QB ALA 61 - H LYS 26 OK 10 95 - 11 - 8423/4.6=3, 7534/4.6=1, 8425=1 QB ALA 48 - H LYS 26 lone 7 68 - 9 - 2.9/6606=2, 4.7/1573=2...(4) HG LEU 35 - H LYS 26 lone 6 95 - 6 - 7534/4.6=2 Peak 6288 from nnoeabs.peaks (1.41, 8.06, 115.31 ppm; 3.82 A): 2 out of 8 assignments used, quality = 0.98: * HG3 LYS 26 + H LYS 26 OK 84 100 - 84 - 4.7=52, 2.9/704=18...(19) HG2 LYS 26 + H LYS 26 OK 84 100 - 84 - 4.7=52, 2.9/704=18...(19) HG2 LYS 80 - H LYS 26 OK 31 98 - 32 - 696/3.0=5, 721/4.0=4...(12) HG2 LYS 84 - H LYS 26 OK 21 68 - 30 - 697/3.0=3, 3.0/6289=3...(17) HG3 LYS 84 - H LYS 26 OK 21 68 - 30 - 697/3.0=3, 3.0/6289=3...(17) QB ALA 61 - H LYS 26 OK 10 95 - 11 - 8423/4.6=3, 7534/4.6=1, 8425=1 QB ALA 48 - H LYS 26 lone 7 68 - 9 - 2.9/6606=2, 4.7/1573=2...(4) HG LEU 35 - H LYS 26 lone 6 95 - 6 - 7534/4.6=2 Peak 6289 from nnoeabs.peaks (1.67, 8.06, 115.31 ppm; 3.58 A): 3 out of 10 assignments used, quality = 0.96: HB2 LYS 26 + H LYS 26 OK 68 81 - 84 - 4.0=69, 4.3/6295=14...(13) HD3 LYS 26 + H LYS 26 OK 66 100 - 66 - 6.0=21, 3.7/704=13...(20) * HD2 LYS 26 + H LYS 26 OK 66 100 - 66 - 6.0=21, 3.7/704=13...(20) HD2 LYS 84 - H LYS 26 OK 27 100 - 27 - 698/3.0=3, 723/4.0=2...(10) HD3 LYS 84 - H LYS 26 OK 27 100 - 27 - 698/3.0=3, 723/4.0=2...(10) QB ALA 77 - H LYS 26 OK 20 100 - 20 - 2581/3.6=4, 2.1/6277=3...(7) HG12 ILE 22 - H LYS 26 lone 8 99 - 8 - 7533/4.6=2, ~7497=2 HB3 LYS 37 - H LYS 26 lone 5 100 - 5 - HB2 LYS 37 - H LYS 26 lone 5 100 - 5 - HG3 ARG 63 - H LYS 26 lone 2 63 - 3 - Peak 6290 from nnoeabs.peaks (1.67, 8.06, 115.31 ppm; 4.03 A): 3 out of 10 assignments used, quality = 0.99: HB2 LYS 26 + H LYS 26 OK 78 78 - 99 - 4.0=99 * HD3 LYS 26 + H LYS 26 OK 77 100 - 77 - 6.0=30, 3.7/704=16...(20) HD2 LYS 26 + H LYS 26 OK 77 100 - 77 - 6.0=30, 3.7/704=16...(20) HD2 LYS 84 - H LYS 26 OK 34 100 - 34 - 698/3.0=4, 723/4.0=3...(18) HD3 LYS 84 - H LYS 26 OK 34 100 - 34 - 698/3.0=4, 723/4.0=3...(18) QB ALA 77 - H LYS 26 OK 25 100 - 25 - 2581/3.6=5, 2.1/6277=4...(8) HG12 ILE 22 - H LYS 26 OK 11 99 - 11 - 7533/4.6=2, ~7497=2 HB3 LYS 37 - H LYS 26 lone 7 100 - 6 - HB2 LYS 37 - H LYS 26 lone 6 100 - 6 - HG3 ARG 63 - H LYS 26 lone 2 60 - 4 - Peak 6293 from nnoeabs.peaks (7.62, 8.06, 115.31 ppm; 3.58 A): 2 out of 4 assignments used, quality = 0.77: * H MET 27 + H LYS 26 OK 73 100 - 73 - 4.6=47, 7531/3.6=12...(14) H MET 59 + H LYS 26 OK 18 95 - 19 - 7531/3.6=4, 702/3.0=3...(8) HD22 ASN 12 - H LYS 26 lone 8 97 - 8 - 702/3.0=2, 7531/3.6=2...(4) HE22 GLN 83 - H LYS 26 lone 2 73 - 2 - Peak 6294 from nnoeabs.peaks (7.62, 7.62, 119.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 27 + H MET 27 OK 100 100 - 100 Peak 6295 from nnoeabs.peaks (8.06, 7.62, 119.04 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.66: * H LYS 26 + H MET 27 OK 66 100 - 66 - 4.6=39, 3.6/7531=10...(14) H VAL 50 - H MET 27 poor 10 99 - 10 - 692/3.6=2, 716/4.3=2...(4) H ASP 18 - H MET 27 lone 8 95 - 8 - 692/3.6=2, 716/4.3=1, 704/4.3=1 H LEU 17 - H MET 27 lone 8 97 - 8 - 692/3.6=2, 716/4.3=1, 704/4.3=1 H GLU 14 - H MET 27 lone 2 68 - 3 - Peak 6296 from nnoeabs.peaks (4.47, 7.62, 119.04 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 26 + H MET 27 OK 100 100 - 100 - 3.6=100 HA HIS 23 - H MET 27 OK 13 89 - 14 - 593/4.3=4, 6284/4.6=4...(5) HA ALA 45 - H MET 27 lone 7 87 - 8 - 703/4.3=3, 715/4.3=3, 6284/4.6=2 Peak 6297 from nnoeabs.peaks (1.69, 7.62, 119.04 ppm; 4.24 A): 1 out of 14 assignments used, quality = 0.97: * HB2 LYS 26 + H MET 27 OK 97 100 - 97 - 4.3=95, 4.0/6295=21...(7) HD2 LYS 26 - H MET 27 OK 30 81 - 37 - 6.0/6293=11, 3.7/6298=9...(5) HD3 LYS 26 - H MET 27 OK 29 78 - 37 - 6.0/6293=11, 3.7/6298=9...(5) HD3 LYS 80 - H MET 27 OK 24 97 - 25 - 2693/4.3=4, 694/3.6=4...(6) QB ALA 77 - H MET 27 OK 18 81 - 23 - 2.1/7554=7, 4.3/7555=3...(7) HB2 MET 76 - H MET 27 OK 12 65 - 19 - 3.0/7555=4, 2536/4.9=3...(5) HD2 LYS 84 - H MET 27 poor 10 71 - 14 - 698/3.6=3, 723/4.3=2...(5) HD3 LYS 84 - H MET 27 poor 9 68 - 14 - 698/3.6=3, 723/4.3=2...(5) HG12 ILE 22 - H MET 27 lone 6 63 - 10 - 1.8/7574=4, ~7576=1 HG3 ARG 63 - H MET 27 lone 4 99 - 4 - HB2 LYS 37 - H MET 27 lone 3 81 - 4 - HB3 LYS 37 - H MET 27 lone 3 73 - 4 - HB2 MET 42 - H MET 27 lone 2 73 - 3 - HG2 ARG 31 - H MET 27 lone 2 87 - 3 - Peak 6298 from nnoeabs.peaks (2.05, 7.62, 119.04 ppm; 3.57 A): 3 out of 12 assignments used, quality = 0.95: * HB3 LYS 26 + H MET 27 OK 74 100 - 74 - 4.3=56, 4.0/6295=15...(9) HB3 MET 27 + H MET 27 OK 73 83 - 88 - 4.0=72, 1.8/6306=19...(13) HB3 ARG 25 + H MET 27 OK 35 90 - 39 - 4.4/6295=13, 3.0/7531=13...(7) HB2 LYS 80 - H MET 27 OK 23 100 - 24 - 695/3.6=5, 707/4.3=4...(7) HG LEU 41 - H MET 27 OK 20 98 - 20 - 804/4.0=4, 3.0/6310=4...(8) HG3 GLU 56 - H MET 27 OK 12 98 - 13 - 3.9/1838=3, 8316/4.3=1 HG2 PRO 43 - H MET 27 lone 7 95 - 7 - 2.3/6310=1, 1516/7531=1 HB3 GLU 40 - H MET 27 lone 6 97 - 6 - HB2 GLU 72 - H MET 27 lone 4 100 - 4 - HB3 ARG 65 - H MET 27 lone 3 97 - 4 - HB3 PRO 43 - H MET 27 lone 3 68 - 5 - 1.8/1907=1 HG3 GLU 13 - H MET 27 lone 3 78 - 3 - 3.0/6310=1 Peak 6299 from nnoeabs.peaks (1.41, 7.62, 119.04 ppm; 5.02 A): 4 out of 8 assignments used, quality = 0.94: HG3 LYS 26 + H MET 27 OK 63 100 - 63 - 4.7/6295=24, 2.9/6297=16...(8) * HG2 LYS 26 + H MET 27 OK 63 100 - 63 - 4.7/6295=24, 2.9/6297=16...(8) HG2 LYS 80 + H MET 27 OK 36 98 - 37 - 697/3.6=6, 720/4.3=6...(10) QB ALA 61 + H MET 27 OK 34 95 - 36 - 8423=10, 2.9/6808=6...(11) HG2 LYS 84 - H MET 27 OK 15 68 - 22 - 696/3.6=4, 721/4.3=3...(7) HG3 LYS 84 - H MET 27 OK 15 68 - 22 - 696/3.6=4, 721/4.3=3...(7) HG LEU 35 - H MET 27 lone 9 95 - 10 - 1093/7610=2, ~7801=1 QB ALA 48 - H MET 27 poor 8 68 - 12 - 8423=2, 4.7/7555=2 Peak 6300 from nnoeabs.peaks (1.41, 7.62, 119.04 ppm; 5.02 A): 4 out of 8 assignments used, quality = 0.94: * HG3 LYS 26 + H MET 27 OK 63 100 - 63 - 4.7/6295=24, 2.9/6297=16...(8) HG2 LYS 26 + H MET 27 OK 63 100 - 63 - 4.7/6295=24, 2.9/6297=16...(8) HG2 LYS 80 + H MET 27 OK 36 98 - 37 - 697/3.6=6, 720/4.3=6...(10) QB ALA 61 + H MET 27 OK 34 95 - 36 - 8423=10, 2.9/6808=6...(11) HG2 LYS 84 - H MET 27 OK 15 68 - 22 - 696/3.6=4, 721/4.3=3...(7) HG3 LYS 84 - H MET 27 OK 15 68 - 22 - 696/3.6=4, 721/4.3=3...(7) HG LEU 35 - H MET 27 lone 9 95 - 10 - 1093/7610=2, ~7801=1 QB ALA 48 - H MET 27 poor 8 68 - 12 - 8423=2, 4.7/7555=2 Peak 6301 from nnoeabs.peaks (1.67, 7.62, 119.04 ppm; 4.24 A): 4 out of 10 assignments used, quality = 0.94: HB2 LYS 26 + H MET 27 OK 78 81 - 97 - 4.3=95, 4.0/6295=21...(6) * HD2 LYS 26 + H MET 27 OK 38 100 - 38 - 6.0/6293=11, 3.7/6298=9...(6) HD3 LYS 26 + H MET 27 OK 38 100 - 38 - 6.0/6293=11, 3.7/6298=9...(6) QB ALA 77 + H MET 27 OK 25 100 - 25 - 2.1/7554=7, 8805/8355=4...(9) HD2 LYS 84 - H MET 27 OK 16 100 - 16 - 698/3.6=4, 723/4.3=3...(5) HD3 LYS 84 - H MET 27 OK 16 100 - 16 - 698/3.6=4, 723/4.3=3...(5) HG12 ILE 22 - H MET 27 OK 11 99 - 11 - 1.8/7574=4, ~7576=1 HB3 LYS 37 - H MET 27 lone 5 100 - 5 - HB2 LYS 37 - H MET 27 lone 5 100 - 5 - HG3 ARG 63 - H MET 27 lone 2 63 - 3 - Peak 6302 from nnoeabs.peaks (1.67, 7.62, 119.04 ppm; 4.64 A): 4 out of 10 assignments used, quality = 0.95: HB2 LYS 26 + H MET 27 OK 78 78 - 100 - 4.3=100 HD2 LYS 26 + H MET 27 OK 44 100 - 44 - 6.0/6293=14, 3.7/6298=10...(6) * HD3 LYS 26 + H MET 27 OK 44 100 - 44 - 6.0/6293=14, 3.7/6298=10...(6) QB ALA 77 + H MET 27 OK 30 100 - 30 - 2.1/7554=7, 8805/8355=4...(10) HD2 LYS 84 - H MET 27 OK 19 100 - 19 - 699/3.6=4, 723/4.3=3...(5) HD3 LYS 84 - H MET 27 OK 19 100 - 19 - 699/3.6=4, 723/4.3=3...(5) HG12 ILE 22 - H MET 27 OK 13 99 - 13 - 1.8/7574=4, ~7576=1, 699/3.6=1 HB3 LYS 37 - H MET 27 lone 6 100 - 6 - HB2 LYS 37 - H MET 27 lone 6 100 - 6 - HG3 ARG 63 - H MET 27 lone 2 60 - 4 - Peak 6305 from nnoeabs.peaks (4.33, 7.62, 119.04 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: * HA MET 27 + H MET 27 OK 100 100 - 100 - 2.9=100 HA GLU 64 - H MET 27 OK 30 100 - 30 - 793=4, 802/4.0=4...(13) HA VAL 69 - H MET 27 OK 21 98 - 21 - 6314/4.7=3, 810/4.0=3...(10) HB2 SER 24 - H MET 27 OK 14 60 - 24 - 4.3/7530=8, 1.8/7555=4...(8) HA ASP 18 - H MET 27 lone 7 87 - 7 - 3.0/6295=2 HA LYS 84 - H MET 27 lone 5 63 - 8 - Peak 6306 from nnoeabs.peaks (2.13, 7.62, 119.04 ppm; 3.26 A): 3 out of 9 assignments used, quality = 0.87: * HB2 MET 27 + H MET 27 OK 75 100 - 75 - 4.0=55, 1.8/6307=11...(13) HB3 MET 59 + H MET 27 OK 37 93 - 40 - 1916=7, 3.0/1932=5...(13) HB2 LEU 41 + H MET 27 OK 14 92 - 15 - 811/4.0=3, 795/2.9=2...(7) HB ILE 38 - H MET 27 poor 8 83 - 10 - 815/4.0=2, 795/2.9=1...(5) HB3 MET 82 - H MET 27 lone 8 100 - 8 - 795/2.9=1, 811/4.0=1...(4) HB3 GLU 75 - H MET 27 lone 7 93 - 7 - 811/4.0=1, 2504/4.9=1 HG2 ARG 16 - H MET 27 lone 4 97 - 4 - HB3 GLN 83 - H MET 27 lone 3 85 - 4 - HB2 GLN 83 - H MET 27 lone 3 83 - 4 - Peak 6307 from nnoeabs.peaks (2.03, 7.62, 119.04 ppm; 3.47 A): 3 out of 9 assignments used, quality = 0.96: * HB3 MET 27 + H MET 27 OK 85 100 - 85 - 4.0=66, 1.8/6306=18...(13) HB3 LYS 26 + H MET 27 OK 58 83 - 71 - 4.3=52, 4.0/6295=14...(10) HB3 ARG 25 + H MET 27 OK 37 100 - 38 - 4.4/6295=13, 3.0/7531=12...(8) HG LEU 41 - H MET 27 OK 20 97 - 21 - 804/4.0=4, 3.0/6310=3...(7) HB2 LYS 80 - H MET 27 OK 18 87 - 21 - 695/3.6=4, 707/4.3=3...(7) HG3 GLU 56 - H MET 27 OK 12 97 - 12 - 3.9/1838=3, 8316/4.3=1 HB3 GLU 40 - H MET 27 lone 6 98 - 6 - HB2 GLU 72 - H MET 27 lone 4 83 - 4 - HB3 GLU 14 - H MET 27 lone 1 71 - 2 - Peak 6308 from nnoeabs.peaks (2.54, 7.62, 119.04 ppm; 3.24 A): 5 out of 5 assignments used, quality = 0.95: HG3 MET 27 + H MET 27 OK 67 100 - 67 - 4.9=29, 2.8/6306=12...(16) * HG2 MET 27 + H MET 27 OK 67 100 - 67 - 4.9=29, 2.8/6306=12...(16) HG2 MET 59 + H MET 27 OK 33 100 - 33 - 1.8/1932=6, 3.0/6306=6...(13) HG3 GLU 64 + H MET 27 OK 19 89 - 22 - 2133/2.9=4, ~2126=3...(9) HG3 MET 76 + H MET 27 OK 12 100 - 12 - 3.9/7555=2, 813/4.0=2...(4) Peak 6309 from nnoeabs.peaks (2.54, 7.62, 119.04 ppm; 3.24 A): 5 out of 6 assignments used, quality = 0.95: * HG3 MET 27 + H MET 27 OK 67 100 - 67 - 4.9=29, 2.8/6306=12...(16) HG2 MET 27 + H MET 27 OK 67 100 - 67 - 4.9=29, 2.8/6306=12...(16) HG2 MET 59 + H MET 27 OK 33 99 - 33 - 1.8/1932=6, 3.0/6306=6...(13) HG3 GLU 64 + H MET 27 OK 18 85 - 22 - 2133/2.9=4, ~2126=3...(9) HG3 MET 76 + H MET 27 OK 12 100 - 12 - 3.9/7555=2, 813/4.0=2...(4) HG3 GLU 75 - H MET 27 lone 3 57 - 5 - 3.0/6310=1 Peak 6310 from nnoeabs.peaks (2.10, 7.62, 119.04 ppm; 3.49 A): 4 out of 9 assignments used, quality = 0.82: * QE MET 27 + H MET 27 OK 69 100 - 69 - 5.5=25, 840/4.7=12...(19) HB2 LEU 41 + H MET 27 OK 19 90 - 21 - 815/4.0=4, 807/4.0=4...(7) HB ILE 38 + H MET 27 OK 17 97 - 17 - 815/4.0=3, 807/4.0=3...(6) HB2 MET 82 + H MET 27 OK 13 99 - 14 - 807/4.0=3, 815/4.0=2...(4) HB3 GLU 75 - H MET 27 lone 9 89 - 10 - 807/4.0=2, 815/4.0=2...(4) HB3 GLU 13 - H MET 27 lone 6 98 - 6 - HB3 PRO 43 - H MET 27 lone 5 83 - 6 - HB3 MET 82 - H MET 27 lone 5 65 - 8 - 807/4.0=1, ~799=1...(4) HG3 GLU 13 - H MET 27 lone 2 73 - 3 - Peak 6311 from nnoeabs.peaks (8.93, 7.62, 119.04 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 28 + H MET 27 OK 100 100 - 100 - 4.7=100 Peak 6312 from nnoeabs.peaks (8.93, 8.93, 120.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 28 + H ASN 28 OK 100 100 - 100 Peak 6313 from nnoeabs.peaks (7.62, 8.93, 120.99 ppm; 4.63 A): 1 out of 4 assignments used, quality = 1.00: * H MET 27 + H ASN 28 OK 100 100 - 100 - 4.7=99, 2.9/800=37...(11) H MET 59 - H ASN 28 OK 44 95 - 47 - 801/4.2=9, 809/4.2=8...(11) HD22 ASN 12 - H ASN 28 OK 26 97 - 27 - 3.5/6321=8, 6035/3.9=7...(7) HE22 GLN 83 - H ASN 28 lone 7 73 - 10 - 94/3.9=1, ~6328=1, 801/4.2=1 Peak 6314 from nnoeabs.peaks (4.33, 8.93, 120.99 ppm; 2.95 A): 3 out of 6 assignments used, quality = 0.83: * HA MET 27 + H ASN 28 OK 75 100 - 75 - 3.6=57, 3.0/6316=12...(10) HA VAL 69 + H ASN 28 OK 21 98 - 22 - 3.2/8644=7, 7601/3.9=4...(8) HA GLU 64 + H ASN 28 OK 17 100 - 17 - 800=4, 802/4.2=3...(6) HB2 SER 24 - H ASN 28 lone 5 60 - 8 - 810/4.2=1, 7625/7608=1 HA ASP 18 - H ASN 28 lone 2 87 - 2 - HA LYS 84 - H ASN 28 lone 1 63 - 2 - Peak 6315 from nnoeabs.peaks (2.13, 8.93, 120.99 ppm; 3.80 A): 2 out of 9 assignments used, quality = 0.93: * HB2 MET 27 + H ASN 28 OK 91 100 - 91 - 4.2=72, 3.0/800=28...(8) HB3 MET 59 + H ASN 28 OK 24 93 - 26 - 6306/4.7=5, 3.8/6313=5...(8) HB2 LEU 41 - H ASN 28 OK 15 92 - 16 - 811/4.2=3, 3.0/6316=3...(6) HB ILE 38 - H ASN 28 OK 14 83 - 17 - 3.0/7584=4, ~7586=2...(7) HB3 MET 82 - H ASN 28 OK 14 100 - 14 - 2767/4.6=3, 4.0/6325=3...(5) HB3 GLU 75 - H ASN 28 lone 8 93 - 9 - 2504/4.9=1, 811/4.2=1...(4) HG2 ARG 16 - H ASN 28 lone 4 97 - 4 - HB3 GLN 83 - H ASN 28 lone 3 85 - 4 - HB2 GLN 83 - H ASN 28 lone 3 83 - 4 - Peak 6316 from nnoeabs.peaks (2.03, 8.93, 120.99 ppm; 3.50 A): 3 out of 9 assignments used, quality = 0.86: * HB3 MET 27 + H ASN 28 OK 82 100 - 82 - 4.2=56, 3.0/800=24...(8) HG LEU 41 + H ASN 28 OK 13 97 - 14 - 804/4.2=4, 3.0/6319=3...(5) HB3 LYS 26 + H ASN 28 OK 11 83 - 13 - 4.3/6313=8, 796/3.6=2, 804/4.2=1 HB3 ARG 25 - H ASN 28 lone 8 100 - 8 - 6307/4.7=3, 796/3.6=2, 804/4.2=1 HG3 GLU 56 - H ASN 28 lone 5 97 - 5 - 1870/4.6=1 HB2 LYS 80 - H ASN 28 lone 5 87 - 5 - 6307/4.7=1, 796/3.6=1 HB3 GLU 40 - H ASN 28 lone 3 98 - 3 - HB2 GLU 72 - H ASN 28 lone 2 83 - 3 - HB3 GLU 14 - H ASN 28 lone 1 71 - 1 - Peak 6317 from nnoeabs.peaks (2.54, 8.93, 120.99 ppm; 4.15 A): 2 out of 5 assignments used, quality = 0.99: * HG2 MET 27 + H ASN 28 OK 88 100 - 88 - 4.9=60, 4.1/800=25...(8) HG3 MET 27 + H ASN 28 OK 88 100 - 88 - 4.9=60, 4.1/800=25...(8) HG2 MET 59 - H ASN 28 OK 28 100 - 28 - 3.0/6315=5, 824=4...(8) HG3 GLU 64 - H ASN 28 OK 17 89 - 20 - 2133/3.6=6, 4.1/6314=4...(5) HG3 MET 76 - H ASN 28 OK 12 100 - 12 - 813/4.2=2, 805/4.2=2...(5) Peak 6318 from nnoeabs.peaks (2.54, 8.93, 120.99 ppm; 4.15 A): 2 out of 6 assignments used, quality = 0.99: * HG3 MET 27 + H ASN 28 OK 88 100 - 88 - 4.9=60, 4.1/800=25...(8) HG2 MET 27 + H ASN 28 OK 88 100 - 88 - 4.9=60, 4.1/800=25...(8) HG2 MET 59 - H ASN 28 OK 27 99 - 28 - 3.0/6315=5, 824=4...(8) HG3 GLU 64 - H ASN 28 OK 16 85 - 19 - 2133/3.6=5, 4.1/6314=4...(5) HG3 MET 76 - H ASN 28 OK 12 100 - 12 - 813/4.2=2, 805/4.2=2...(5) HG3 GLU 75 - H ASN 28 lone 4 57 - 7 - 3.0/6319=2, 806/4.2=1 Peak 6319 from nnoeabs.peaks (2.10, 8.93, 120.99 ppm; 3.93 A): 5 out of 9 assignments used, quality = 0.87: * QE MET 27 + H ASN 28 OK 72 100 - 72 - 840=27, 4.3/6316=15...(11) HB ILE 38 + H ASN 28 OK 23 97 - 24 - 3.0/7584=5, 815/4.2=4...(7) HB2 LEU 41 + H ASN 28 OK 19 90 - 22 - 815/4.2=5, 807/4.2=4...(7) HB2 MET 82 + H ASN 28 OK 18 99 - 18 - 807/4.2=3, 4.0/6325=3...(6) HB3 GLU 75 + H ASN 28 OK 10 89 - 12 - 807/4.2=2, 815/4.2=2...(5) HB3 MET 82 - H ASN 28 poor 9 65 - 13 - 4.0/6325=3, 2767/4.6=2...(5) HB3 GLU 13 - H ASN 28 lone 6 98 - 6 - HB3 PRO 43 - H ASN 28 lone 4 83 - 4 - HG3 GLU 13 - H ASN 28 lone 2 73 - 3 - Peak 6320 from nnoeabs.peaks (4.89, 8.93, 120.99 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 28 + H ASN 28 OK 100 100 - 100 - 2.9=100 Peak 6321 from nnoeabs.peaks (3.02, 8.93, 120.99 ppm; 3.35 A): 3 out of 3 assignments used, quality = 0.88: * HB2 ASN 28 + H ASN 28 OK 81 100 - 81 - 3.9=61, 1.8/855=33...(7) HB3 ASN 12 + H ASN 28 OK 27 97 - 28 - 848=8, 849/2.9=6...(8) HB2 TYR 60 + H ASN 28 OK 16 97 - 16 - 843/2.9=4, 848=3...(6) Peak 6322 from nnoeabs.peaks (2.75, 8.93, 120.99 ppm; 3.19 A): 2 out of 3 assignments used, quality = 0.77: * HB3 ASN 28 + H ASN 28 OK 73 100 - 73 - 3.9=53, 1.8/6321=21...(7) HB2 PHE 74 + H ASN 28 OK 14 97 - 14 - 844/2.9=4, 4.4/6324=2...(6) HE3 LYS 21 - H ASN 28 lone 6 97 - 6 - 844/2.9=2 Peak 6324 from nnoeabs.peaks (7.26, 8.93, 120.99 ppm; 4.95 A): 3 out of 5 assignments used, quality = 0.95: * HD22 ASN 28 + H ASN 28 OK 91 100 - 91 - 5.5=74, 3.5/855=41...(9) QE PHE 74 + H ASN 28 OK 32 89 - 36 - 846/2.9=7, 7564/840=7...(9) H ILE 33 + H ASN 28 OK 16 100 - 16 - 846/2.9=4, 7612/7608=3...(7) HE ARG 63 - H ASN 28 lone 6 95 - 6 - 846/2.9=1, 860/3.9=1 HE ARG 16 - H ASN 28 lone 5 60 - 8 - 7564/840=2 Peak 6325 from nnoeabs.peaks (8.34, 8.93, 120.99 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 29 + H ASN 28 OK 100 100 - 100 - 4.6=99, 6340/2.9=47...(8) H ALA 57 - H ASN 28 OK 26 92 - 29 - 6755/4.7=5, 847/2.9=5...(10) H MET 82 - H ASN 28 OK 25 99 - 25 - 847/2.9=4, 4.0/6319=3...(11) Peak 6326 from nnoeabs.peaks (6.83, 6.83, 112.50 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 28 + HD21 ASN 28 OK 100 100 - 100 HE21 GLN 83 - HE21 GLN 83 OK 31 31 - 100 Peak 6328 from nnoeabs.peaks (4.89, 6.83, 112.50 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 28 + HD21 ASN 28 OK 100 100 - 100 - 4.3=100 HA ASN 28 - HE21 GLN 83 lone 6 59 - 9 - 3.0/859=2, ~6313=1...(4) Peak 6329 from nnoeabs.peaks (3.02, 6.83, 112.50 ppm; 3.97 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ASN 28 + HD21 ASN 28 OK 100 100 - 100 - 3.5=100 HB3 ASN 12 - HD21 ASN 28 OK 44 97 - 45 - 6335/1.7=10, 852=8...(13) HB2 TYR 60 - HD21 ASN 28 OK 32 97 - 33 - 6335/1.7=7, 857/3.5=5...(13) HB2 ASN 28 - HE21 GLN 83 lone 5 59 - 8 - 1.8/859=2, 94/1.7=1, 852=1 HB3 ASN 12 - HE21 GLN 83 lone 5 53 - 9 - ~87=2, 94/1.7=2...(5) HB2 TYR 60 - HE21 GLN 83 lone 1 54 - 2 - Peak 6330 from nnoeabs.peaks (2.75, 6.83, 112.50 ppm; 3.87 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ASN 28 + HD21 ASN 28 OK 100 100 - 100 - 3.5=100 HB2 PHE 74 - HD21 ASN 28 OK 30 97 - 31 - 6336/1.7=8, 844/4.3=4...(12) HE3 LYS 21 - HD21 ASN 28 OK 12 97 - 12 - 6336/1.7=3, 844/4.3=2...(5) HB3 ASN 28 - HE21 GLN 83 lone 5 59 - 8 - 859=2, 1.8/6329=1 HB2 PHE 74 - HE21 GLN 83 lone 1 54 - 2 - HE3 LYS 21 - HE21 GLN 83 lone 1 54 - 1 - Peak 6331 from nnoeabs.peaks (7.26, 6.83, 112.50 ppm; 2.40 A): 1 out of 10 assignments used, quality = 1.00: * HD22 ASN 28 + HD21 ASN 28 OK 100 100 - 100 - 1.7=100 QE PHE 74 - HD21 ASN 28 lone 8 89 - 9 - 860/3.5=2, 4.4/6330=1...(4) H ILE 33 - HD21 ASN 28 lone 4 100 - 4 - HD22 ASN 28 - HE21 GLN 83 lone 2 59 - 3 - HE ARG 63 - HD21 ASN 28 lone 2 95 - 2 - HE ARG 16 - HD21 ASN 28 lone 0 60 - 1 - H ILE 33 - HE21 GLN 83 lone 0 58 - 0 - QE PHE 74 - HE21 GLN 83 lone 0 46 - 0 - HE ARG 63 - HE21 GLN 83 lone 0 51 - 0 - HE ARG 16 - HE21 GLN 83 lone 0 28 - 0 - Peak 6332 from nnoeabs.peaks (7.26, 7.26, 112.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 28 + HD22 ASN 28 OK 100 100 - 100 Peak 6333 from nnoeabs.peaks (8.93, 7.26, 112.50 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.90: * H ASN 28 + HD22 ASN 28 OK 90 100 - 90 - 5.5=72, 855/3.5=41...(9) Peak 6335 from nnoeabs.peaks (3.02, 7.26, 112.50 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 28 + HD22 ASN 28 OK 100 100 - 100 - 3.5=100 HB3 ASN 12 - HD22 ASN 28 OK 39 97 - 40 - 6329/1.7=7, 853=7...(13) HB2 TYR 60 - HD22 ASN 28 OK 28 97 - 28 - 6329/1.7=6, 857/3.5=4...(12) Peak 6336 from nnoeabs.peaks (2.75, 7.26, 112.50 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.99: * HB3 ASN 28 + HD22 ASN 28 OK 99 100 - 99 - 3.5=99, 3.9/6333=13...(5) HB2 PHE 74 - HD22 ASN 28 OK 26 97 - 27 - 6330/1.7=6, 2.4/5560=4...(11) HE3 LYS 21 - HD22 ASN 28 OK 10 97 - 10 - 6330/1.7=3, 844/4.3=1...(4) Peak 6337 from nnoeabs.peaks (6.83, 7.26, 112.50 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HD21 ASN 28 + HD22 ASN 28 OK 100 100 - 100 - 1.7=100 HD2 HIS 68 - HD22 ASN 28 lone 6 73 - 8 - 4.7/7600=5, 859/3.5=1 HD21 ASN 12 - HD22 ASN 28 lone 5 60 - 8 - 3.5/6335=2, 6029/3.5=1, ~6035=1 HE21 GLN 83 - HD22 ASN 28 lone 2 65 - 3 - Peak 6338 from nnoeabs.peaks (8.34, 8.34, 123.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 29 + H LEU 29 OK 100 100 - 100 Peak 6339 from nnoeabs.peaks (8.93, 8.34, 123.43 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 28 + H LEU 29 OK 100 100 - 100 - 4.6=100 Peak 6340 from nnoeabs.peaks (4.89, 8.34, 123.43 ppm; 2.86 A): 1 out of 1 assignment used, quality = 0.67: * HA ASN 28 + H LEU 29 OK 67 100 - 67 - 3.6=52, 2.9/6325=7...(7) Peak 6341 from nnoeabs.peaks (3.02, 8.34, 123.43 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 28 + H LEU 29 OK 100 100 - 100 - 4.3=100 HB3 ASN 12 - H LEU 29 OK 23 97 - 24 - 849/3.6=8, 857/4.3=7...(4) HB2 TYR 60 - H LEU 29 OK 16 97 - 16 - 843/3.6=6, 857/4.3=4...(4) Peak 6342 from nnoeabs.peaks (2.75, 8.34, 123.43 ppm; 4.39 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 28 + H LEU 29 OK 100 100 - 100 - 4.3=100 HB2 PHE 74 - H LEU 29 OK 18 97 - 19 - 844/3.6=6, 6322/4.6=4...(4) HE3 LYS 21 - H LEU 29 OK 11 97 - 11 - 844/3.6=3, 3.6/6347=2...(5) Peak 6345 from nnoeabs.peaks (4.75, 8.34, 123.43 ppm; 3.60 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 29 + H LEU 29 OK 100 100 - 100 - 3.0=100 HA SER 24 - H LEU 29 OK 39 97 - 41 - 903/4.4=7, 879/4.1=7...(12) HB THR 70 - H LEU 29 OK 12 87 - 13 - 6354/4.5=3, 879/4.1=2...(6) HA HIS 4 - H LEU 29 lone 3 65 - 4 - Peak 6346 from nnoeabs.peaks (1.85, 8.34, 123.43 ppm; 2.78 A): 2 out of 9 assignments used, quality = 0.83: * HB2 LEU 29 + H LEU 29 OK 62 100 - 62 - 4.1=32, 1.8/6347=12...(8) HG LEU 29 + H LEU 29 OK 56 100 - 56 - 4.9=18, 2.1/6350=14...(8) HB3 GLU 56 - H LEU 29 lone 8 97 - 9 - HB3 GLU 64 - H LEU 29 lone 3 99 - 3 - HB2 ARG 36 - H LEU 29 lone 3 89 - 3 - HB3 ARG 66 - H LEU 29 lone 2 85 - 2 - HB3 LYS 84 - H LEU 29 lone 2 71 - 2 - HB2 HIS 4 - H LEU 29 lone 1 78 - 1 - HB3 GLU 72 - H LEU 29 lone 0 63 - 1 - Peak 6347 from nnoeabs.peaks (1.59, 8.34, 123.43 ppm; 3.61 A): 4 out of 8 assignments used, quality = 0.94: * HB3 LEU 29 + H LEU 29 OK 90 100 - 90 - 4.1=70, 1.8/870=22...(9) HB3 LEU 35 + H LEU 29 OK 28 96 - 29 - 1.8/6350=7, 873/4.1=6...(7) HG12 ILE 38 + H LEU 29 OK 13 71 - 19 - 1.8/6349=6, 897/4.4=2...(7) HD2 LYS 37 + H LEU 29 OK 10 99 - 10 - 6356/4.5=2, 873/4.1=2...(5) HG3 LYS 21 - H LEU 29 lone 9 100 - 9 - 3.6/6342=2, 905/4.4=1...(5) HD3 LYS 37 - H LEU 29 lone 8 89 - 9 - 6356/4.5=2, 873/4.1=1...(5) HG LEU 20 - H LEU 29 lone 4 65 - 6 - 897/4.4=1 HG3 ARG 31 - H LEU 29 lone 1 68 - 2 - Peak 6348 from nnoeabs.peaks (1.85, 8.34, 123.43 ppm; 2.78 A): 2 out of 10 assignments used, quality = 0.83: HB2 LEU 29 + H LEU 29 OK 62 100 - 62 - 4.1=32, 1.8/6347=12...(8) * HG LEU 29 + H LEU 29 OK 56 100 - 56 - 4.9=18, 2.1/6350=14...(8) HB3 GLU 56 - H LEU 29 lone 9 99 - 9 - HB2 ARG 36 - H LEU 29 lone 3 92 - 3 - HB3 GLU 64 - H LEU 29 lone 3 97 - 3 - HB3 ARG 66 - H LEU 29 lone 2 81 - 2 - HB3 LYS 84 - H LEU 29 lone 1 65 - 2 - HB2 HIS 4 - H LEU 29 lone 1 73 - 1 - HG2 ARG 63 - H LEU 29 lone 1 63 - 1 - HB3 GLU 72 - H LEU 29 lone 0 57 - 1 - Peak 6349 from nnoeabs.peaks (1.00, 8.34, 123.43 ppm; 3.52 A): 5 out of 6 assignments used, quality = 0.94: * QD1 LEU 29 + H LEU 29 OK 84 100 - 84 - 4.4=51, 2.1/886=19...(10) HG13 ILE 38 + H LEU 29 OK 29 99 - 29 - 883/4.1=4, 7586/3.6=4...(9) QG2 VAL 69 + H LEU 29 OK 25 76 - 34 - 8644/4.6=8, 9002/3.0=4...(13) QG2 ILE 19 + H LEU 29 OK 18 100 - 18 - 883/4.1=3, 875/4.1=3...(8) QG1 VAL 50 + H LEU 29 OK 11 100 - 11 - 883/4.1=2, 6358/4.5=2...(6) HG13 ILE 22 - H LEU 29 lone 6 97 - 6 - 883/4.1=1 Peak 6350 from nnoeabs.peaks (1.04, 8.34, 123.43 ppm; 3.74 A): 2 out of 3 assignments used, quality = 0.93: * QD2 LEU 29 + H LEU 29 OK 91 100 - 91 - 4.4=61, 2.1/886=22...(10) HB2 LEU 35 + H LEU 29 OK 27 76 - 35 - 884/4.1=8, 876/4.1=7...(7) QG2 VAL 50 - H LEU 29 lone 5 60 - 9 - 884/4.1=1, 876/4.1=1...(5) Peak 6351 from nnoeabs.peaks (8.18, 8.34, 123.43 ppm; 4.74 A): 1 out of 7 assignments used, quality = 1.00: * H THR 30 + H LEU 29 OK 100 100 - 100 - 4.5=100 H SER 24 - H LEU 29 OK 40 93 - 43 - 3.0/6345=11, 6249/3.0=10...(6) HE22 GLN 71 - H LEU 29 OK 26 100 - 26 - 8690/4.1=7, 909/4.4=4...(6) H VAL 53 - H LEU 29 OK 17 96 - 18 - 869/3.0=2, 877/4.1=2...(6) H LYS 84 - H LEU 29 OK 16 90 - 17 - 4.6/7171=5, 877/4.1=2...(6) H GLY 52 - H LEU 29 OK 10 90 - 11 - 901/4.4=2, 885/4.1=1...(5) H ARG 66 - H LEU 29 lone 6 71 - 8 - 877/4.1=1 Peak 6352 from nnoeabs.peaks (8.18, 8.18, 116.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 30 + H THR 30 OK 100 100 - 100 Peak 6353 from nnoeabs.peaks (8.34, 8.18, 116.29 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 29 + H THR 30 OK 100 100 - 100 - 4.5=100 H ALA 57 - H THR 30 OK 40 92 - 44 - 870/4.6=6, 878/4.6=5...(15) H MET 82 - H THR 30 OK 34 99 - 34 - 878/4.6=5, 870/4.6=5...(12) Peak 6354 from nnoeabs.peaks (4.75, 8.18, 116.29 ppm; 2.96 A): 3 out of 4 assignments used, quality = 0.81: * HA LEU 29 + H THR 30 OK 71 100 - 71 - 3.6=57, 3.9/6359=9...(7) HA SER 24 + H THR 30 OK 22 97 - 23 - 879/4.6=4, 871/4.6=3...(8) HB THR 70 + H THR 30 OK 18 87 - 21 - 3.0/9013=10, 2.1/6362=4...(5) HA HIS 4 - H THR 30 lone 1 65 - 2 - Peak 6355 from nnoeabs.peaks (1.85, 8.18, 116.29 ppm; 3.86 A): 2 out of 9 assignments used, quality = 0.95: * HB2 LEU 29 + H THR 30 OK 86 100 - 86 - 4.6=58, 3.0/6354=23...(12) HG LEU 29 + H THR 30 OK 67 100 - 68 - 2.1/6359=23, 4.3/6354=16...(11) HB3 GLU 56 - H THR 30 OK 19 97 - 19 - 4.4/6353=4, 1.8/7661=3...(7) HB3 GLU 64 - H THR 30 OK 11 99 - 11 - 2117/3.0=2, 4.4/6890=1...(4) HB3 ARG 66 - H THR 30 OK 11 85 - 13 - 8545/3.0=2, ~8544=1...(5) HB2 ARG 36 - H THR 30 lone 8 89 - 9 - 1.8/7661=2, 4.6/7836=1 HB3 LYS 84 - H THR 30 poor 8 71 - 11 - 3.0/2844=1, 1.8/2855=1, 2866=1 HB3 GLU 72 - H THR 30 lone 2 63 - 4 - 4.6/8134=1 HB2 HIS 4 - H THR 30 lone 2 78 - 2 - Peak 6356 from nnoeabs.peaks (1.59, 8.18, 116.29 ppm; 3.70 A): 3 out of 8 assignments used, quality = 0.92: * HB3 LEU 29 + H THR 30 OK 84 100 - 84 - 4.6=51, 3.0/6354=22...(14) HB3 LEU 35 + H THR 30 OK 36 96 - 38 - 1.8/6359=9, 3.8/7675=8...(10) HD2 LYS 37 + H THR 30 OK 20 99 - 20 - 3.0/6362=3, 3.0/7669=3...(8) HG12 ILE 38 - H THR 30 OK 19 71 - 27 - 1.8/6358=7, 2.1/7870=5...(9) HD3 LYS 37 - H THR 30 OK 17 89 - 19 - 3.0/6362=3, 3.0/7669=3...(6) HG3 LYS 21 - H THR 30 OK 11 100 - 11 - 4.0/439=2, 3.6/7669=1 HG3 ARG 31 - H THR 30 poor 9 68 - 13 - 3.9/6361=4, 961/4.6=3...(5) HG LEU 20 - H THR 30 lone 4 65 - 7 - Peak 6357 from nnoeabs.peaks (1.85, 8.18, 116.29 ppm; 3.86 A): 2 out of 10 assignments used, quality = 0.95: HB2 LEU 29 + H THR 30 OK 86 100 - 86 - 4.6=58, 3.0/6354=23...(12) * HG LEU 29 + H THR 30 OK 67 100 - 68 - 2.1/6359=23, 4.3/6354=16...(11) HB3 GLU 56 - H THR 30 OK 19 99 - 19 - 4.4/6353=4, 1.8/7661=3...(7) HG2 ARG 63 - H THR 30 OK 14 63 - 22 - 2066/4.6=4, ~2076=3...(8) HB3 GLU 64 - H THR 30 OK 11 97 - 11 - 2117/3.0=2, 4.4/6890=1...(4) HB3 ARG 66 - H THR 30 OK 10 81 - 12 - 8545/3.0=2, ~8544=1...(5) HB2 ARG 36 - H THR 30 lone 9 92 - 10 - 1.8/7661=2, 4.6/7836=1 HB3 LYS 84 - H THR 30 poor 7 65 - 10 - 3.0/2844=1, 1.8/2855=1, 2866=1 HB3 GLU 72 - H THR 30 lone 2 57 - 3 - 4.6/8134=1 HB2 HIS 4 - H THR 30 lone 2 73 - 2 - Peak 6358 from nnoeabs.peaks (1.00, 8.18, 116.29 ppm; 3.87 A): 5 out of 6 assignments used, quality = 0.90: * QD1 LEU 29 + H THR 30 OK 69 100 - 69 - 3.9/6354=18, 2.1/909=13...(12) HG13 ILE 38 + H THR 30 OK 33 99 - 34 - 2.1/7870=5, 883/4.6=4...(11) QG2 ILE 19 + H THR 30 OK 24 100 - 24 - 3.2/7646=5, 883/4.6=3...(7) QG2 VAL 69 + H THR 30 OK 22 76 - 29 - 4.0/7675=8, 9002/3.6=5...(8) QG1 VAL 50 + H THR 30 OK 18 100 - 18 - 8143=2, 4.4/6659=2...(7) HG13 ILE 22 - H THR 30 lone 9 97 - 9 - 4.6/6218=1, 883/4.6=1 Peak 6359 from nnoeabs.peaks (1.04, 8.18, 116.29 ppm; 3.89 A): 2 out of 3 assignments used, quality = 0.83: * QD2 LEU 29 + H THR 30 OK 75 100 - 76 - 909=19, 3.9/6354=18...(16) HB2 LEU 35 + H THR 30 OK 30 76 - 40 - 3.8/7675=9, 1.8/6356=7...(9) QG2 VAL 50 - H THR 30 poor 8 60 - 14 - 4.4/6659=2, 2.1/8143=2...(6) Peak 6360 from nnoeabs.peaks (4.03, 8.18, 116.29 ppm; 3.53 A): 1 out of 11 assignments used, quality = 1.00: * HA THR 30 + H THR 30 OK 100 100 - 100 - 3.0=100 HA ILE 33 - H THR 30 OK 42 100 - 42 - 4.2/7646=8, 3.0/7661=4...(16) HA PHE 74 - H THR 30 OK 22 100 - 22 - 910=4, 916/3.9=2...(9) HA ARG 63 - H THR 30 OK 19 99 - 20 - 2037/4.6=4, 2.9/6363=3...(8) HB3 SER 24 - H THR 30 OK 15 60 - 24 - 3.0/6354=6, 1.8/616=4...(7) HD3 PRO 11 - H THR 30 OK 13 100 - 13 - 2.3/7661=1, 916/3.9=1 HA ALA 61 - H THR 30 OK 12 83 - 14 - 8431/4.6=2, 4.8/6361=2...(4) HA ALA 79 - H THR 30 lone 10 100 - 10 - 2615/4.5=1 HA2 GLY 32 - H THR 30 lone 8 97 - 8 - 916/3.9=1, ~6386=1, 921/4.0=1 HA ALA 48 - H THR 30 lone 7 99 - 7 - HA3 GLY 44 - H THR 30 lone 2 76 - 3 - Peak 6361 from nnoeabs.peaks (4.12, 8.18, 116.29 ppm; 3.50 A): 4 out of 5 assignments used, quality = 0.89: * HB THR 30 + H THR 30 OK 80 100 - 80 - 3.9=70, 2.1/6362=15...(7) HA ARG 31 + H THR 30 OK 21 99 - 21 - ~914=5, ~6366=4...(5) HA ASP 73 + H THR 30 OK 17 100 - 17 - 3.0/7669=3, 912/3.0=3...(7) HA LEU 62 + H THR 30 OK 14 90 - 15 - 3.6/6363=3, 6367/4.6=2...(6) HA TYR 60 - H THR 30 lone 6 87 - 7 - 1955/4.6=3, 912/3.0=1 Peak 6362 from nnoeabs.peaks (1.28, 8.18, 116.29 ppm; 3.38 A): 4 out of 6 assignments used, quality = 0.90: * QG2 THR 30 + H THR 30 OK 75 100 - 75 - 4.0=60, 2.1/915=18...(5) QG2 VAL 78 + H THR 30 OK 30 100 - 30 - 2.1/7646=7, 913/3.0=3...(13) QG2 THR 70 + H THR 30 OK 29 85 - 34 - 3.2/9013=12, 920=6...(7) HG2 LYS 37 + H THR 30 OK 18 100 - 18 - 3.0/6356=2, 3.0/6356=2...(7) HD3 LYS 51 - H THR 30 poor 9 81 - 11 - 3.9/1687=1, 913/3.0=1 HD2 LYS 51 - H THR 30 poor 8 78 - 10 - 3.9/1687=1, 913/3.0=1 Peak 6363 from nnoeabs.peaks (8.43, 8.18, 116.29 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 31 + H THR 30 OK 100 100 - 100 - 4.6=100 H ARG 63 - H THR 30 OK 35 100 - 35 - 919/3.9=10, 914/3.0=9...(6) H GLU 56 - H THR 30 OK 34 100 - 34 - 4.6/6353=6, 3.9/7661=3...(11) H ASP 85 - H THR 30 poor 10 76 - 12 - 3.6/2844=2, 7222=1...(6) Peak 6364 from nnoeabs.peaks (8.43, 8.43, 124.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 31 + H ARG 31 OK 100 100 - 100 Peak 6365 from nnoeabs.peaks (8.18, 8.43, 124.56 ppm; 4.83 A): 1 out of 7 assignments used, quality = 1.00: * H THR 30 + H ARG 31 OK 100 100 - 100 - 4.6=100 H ARG 66 - H ARG 31 OK 28 71 - 39 - 4.7/8510=6, 8543/3.0=5...(15) H LYS 84 - H ARG 31 OK 19 90 - 21 - 7220=4, 3.0/2854=2...(9) H VAL 53 - H ARG 31 OK 15 96 - 16 - 3.0/1772=4, 4.6/6708=3...(5) HE22 GLN 71 - H ARG 31 OK 15 100 - 15 - 915/4.7=5, 8706/4.3=4, 910/3.6=3 H GLY 52 - H ARG 31 OK 14 90 - 15 - 6661/3.6=5, 915/4.7=2...(4) H SER 24 - H ARG 31 poor 10 93 - 10 - 6251/3.6=3, 915/4.7=2, 920/4.3=2 Peak 6366 from nnoeabs.peaks (4.03, 8.43, 124.56 ppm; 2.91 A): 4 out of 11 assignments used, quality = 0.83: * HA THR 30 + H ARG 31 OK 67 100 - 67 - 3.6=54, 3.2/6368=11...(6) HA ARG 63 + H ARG 31 OK 31 99 - 32 - 2037=6, 3.9/2066=4...(12) HA ALA 61 + H ARG 31 OK 15 83 - 18 - 3.6/6835=4, 3.0/6819=2...(5) HA ILE 33 + H ARG 31 OK 11 100 - 11 - 916/4.7=2, 921/4.3=2...(5) HA PHE 74 - H ARG 31 lone 10 100 - 9 - 914=3, 913/4.3=1 HD3 PRO 11 - H ARG 31 lone 6 100 - 6 - HA2 GLY 32 - H ARG 31 lone 5 97 - 5 - HA ALA 79 - H ARG 31 lone 4 100 - 4 - HA ALA 48 - H ARG 31 lone 3 99 - 3 - HA3 GLY 44 - H ARG 31 lone 2 76 - 2 - HB3 SER 24 - H ARG 31 lone 1 60 - 2 - Peak 6367 from nnoeabs.peaks (4.12, 8.43, 124.56 ppm; 3.17 A): 2 out of 5 assignments used, quality = 1.00: HA ARG 31 + H ARG 31 OK 99 99 - 100 - 3.0=100 * HB THR 30 + H ARG 31 OK 61 100 - 61 - 4.7=32, 2.1/6368=17...(11) HA LEU 62 - H ARG 31 OK 30 90 - 34 - 3.0/6835=5, 1994=4...(13) HA TYR 60 - H ARG 31 OK 14 87 - 17 - 1955=3, 3.6/6819=3...(4) HA ASP 73 - H ARG 31 OK 13 100 - 13 - 2440/4.7=2, 912/3.6=2...(5) Peak 6368 from nnoeabs.peaks (1.28, 8.43, 124.56 ppm; 3.64 A): 3 out of 6 assignments used, quality = 0.85: * QG2 THR 30 + H ARG 31 OK 81 100 - 81 - 4.3=63, 2.1/919=19...(10) QG2 THR 70 + H ARG 31 OK 14 85 - 17 - 924=4, 918/4.7=4...(4) QG2 VAL 78 + H ARG 31 OK 10 100 - 10 - 6362/4.6=3, 913/3.6=3, 918/4.7=3 HG2 LYS 37 - H ARG 31 lone 8 100 - 8 - 6362/4.6=2, 913/3.6=2, 918/4.7=1 HD3 LYS 51 - H ARG 31 lone 3 81 - 4 - 913/3.6=1 HD2 LYS 51 - H ARG 31 lone 3 78 - 4 - Peak 6369 from nnoeabs.peaks (4.12, 8.43, 124.56 ppm; 3.17 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 31 + H ARG 31 OK 100 100 - 100 - 3.0=100 HB THR 30 + H ARG 31 OK 61 99 - 61 - 4.7=32, 2.1/6368=17...(11) HA LEU 62 - H ARG 31 OK 26 78 - 33 - 3.0/6835=5, 1994=4...(13) HA ASP 73 - H ARG 31 OK 12 99 - 12 - 2440/4.7=2, 912/3.6=2...(5) HA TYR 60 - H ARG 31 OK 11 73 - 15 - 1955=3, 3.6/6819=3, 4.9/8371=1 HA LYS 80 - H ARG 31 lone 3 65 - 4 - HA3 GLY 47 - H ARG 31 lone 2 65 - 3 - Peak 6370 from nnoeabs.peaks (1.79, 8.43, 124.56 ppm; 2.95 A): 4 out of 10 assignments used, quality = 0.91: * HB2 ARG 31 + H ARG 31 OK 66 100 - 66 - 4.0=40, 1.8/934=8...(15) HB3 ARG 31 + H ARG 31 OK 66 100 - 66 - 4.0=40, 1.8/934=8...(15) HB2 ARG 66 + H ARG 31 OK 15 100 - 15 - 3.0/6373=2, 3.0/6373=2...(7) HB3 LYS 21 + H ARG 31 OK 11 99 - 11 - 455/4.7=2, 4.0/6376=1, 928/3.0=1 QE MET 76 - H ARG 31 lone 8 100 - 8 - 4.2/6372=2, 4.2/6373=1 HB2 LYS 84 - H ARG 31 lone 7 95 - 7 - HG2 PRO 11 - H ARG 31 lone 5 100 - 5 - 2.3/6366=1 HB3 GLU 49 - H ARG 31 lone 3 99 - 3 - HG3 ARG 25 - H ARG 31 lone 2 97 - 2 - HG2 ARG 25 - H ARG 31 lone 2 93 - 2 - Peak 6371 from nnoeabs.peaks (1.79, 8.43, 124.56 ppm; 2.95 A): 4 out of 10 assignments used, quality = 0.91: HB2 ARG 31 + H ARG 31 OK 66 100 - 66 - 4.0=40, 1.8/934=8...(15) * HB3 ARG 31 + H ARG 31 OK 66 100 - 66 - 4.0=40, 1.8/934=8...(15) HB2 ARG 66 + H ARG 31 OK 15 100 - 15 - 3.0/6373=2, 3.0/6373=2...(7) HB3 LYS 21 + H ARG 31 OK 11 99 - 11 - 455/4.7=2, 4.0/6376=1, 928/3.0=1 QE MET 76 - H ARG 31 lone 8 100 - 8 - 4.2/6372=2, 4.2/6373=1 HB2 LYS 84 - H ARG 31 lone 7 95 - 7 - HG2 PRO 11 - H ARG 31 lone 5 100 - 5 - 2.3/6366=1 HB3 GLU 49 - H ARG 31 lone 3 99 - 3 - HG3 ARG 25 - H ARG 31 lone 2 97 - 2 - HG2 ARG 25 - H ARG 31 lone 2 93 - 2 - Peak 6372 from nnoeabs.peaks (1.71, 8.43, 124.56 ppm; 3.90 A): 2 out of 7 assignments used, quality = 0.95: * HG2 ARG 31 + H ARG 31 OK 87 100 - 87 - 4.6=59, 929/3.0=14...(18) HG3 ARG 63 + H ARG 31 OK 59 97 - 61 - 1.8/2066=11, 2075=10...(22) HB2 MET 76 - H ARG 31 OK 33 98 - 34 - 2530/3.0=6, 1.8/6373=4...(11) HD3 LYS 80 - H ARG 31 OK 11 99 - 10 - 929/3.0=2 HB2 MET 42 - H ARG 31 lone 6 99 - 6 - 1.8/1857=1 HB2 LYS 26 - H ARG 31 lone 3 87 - 4 - HB ILE 22 - H ARG 31 lone 2 76 - 3 - Peak 6373 from nnoeabs.peaks (1.62, 8.43, 124.56 ppm; 3.98 A): 3 out of 13 assignments used, quality = 0.95: * HG3 ARG 31 + H ARG 31 OK 88 100 - 88 - 4.6=63, 1.8/952=17...(17) HG LEU 62 + H ARG 31 OK 38 97 - 40 - 2020=6, 2.1/2028=5...(15) HB3 MET 76 + H ARG 31 OK 36 99 - 37 - 1.8/6372=6, 2539/3.0=5...(12) HG2 ARG 66 - H ARG 31 OK 30 99 - 31 - 3.0/6370=3, 930/3.0=3...(14) HG3 ARG 66 - H ARG 31 OK 30 98 - 31 - 3.0/6370=3, 930/3.0=3...(14) HD2 LYS 21 - H ARG 31 OK 16 99 - 17 - 488/4.7=2, 6.1/6376=2...(8) HD3 LYS 21 - H ARG 31 OK 16 99 - 17 - 488/4.7=2, 6.1/6376=2...(8) HB2 LYS 51 - H ARG 31 OK 11 92 - 12 - 1664/3.6=2, 2539/4.7=1...(4) HG3 LYS 21 - H ARG 31 OK 10 63 - 16 - 4.7/6376=3, 2.9/6370=2...(6) HD3 LYS 37 - H ARG 31 lone 9 98 - 9 - 3.0/6368=2, 7851/4.6=2 HB3 LEU 29 - H ARG 31 poor 8 68 - 11 - 885/4.6=5, 7631/3.6=2 HG12 ILE 38 - H ARG 31 lone 7 100 - 7 - 7448/3.6=1 HG LEU 20 - H ARG 31 lone 7 100 - 7 - 411/4.7=2 Peak 6374 from nnoeabs.peaks (3.19, 8.43, 124.56 ppm; 4.84 A): 3 out of 7 assignments used, quality = 1.00: * HD2 ARG 31 + H ARG 31 OK 89 100 - 89 - 6.0=51, 3.0/952=20...(18) HD3 ARG 31 + H ARG 31 OK 88 99 - 89 - 6.0=51, 3.0/952=20...(18) HD3 ARG 63 + H ARG 31 OK 66 100 - 67 - 3.0/2066=13, 3.0/2075=12...(19) HD2 ARG 66 - H ARG 31 OK 37 100 - 37 - 958/4.6=4, 931/3.0=4...(14) HD3 ARG 65 - H ARG 31 OK 14 100 - 14 - 6.2/8510=4, 958/4.6=1...(4) HD3 ARG 36 - H ARG 31 poor 9 87 - 11 - 3.6/1850=1, 3.6/1842=1 HB2 HIS 3 - H ARG 31 lone 5 92 - 5 - Peak 6375 from nnoeabs.peaks (3.18, 8.43, 124.56 ppm; 4.84 A): 3 out of 7 assignments used, quality = 1.00: * HD3 ARG 31 + H ARG 31 OK 89 100 - 89 - 6.0=51, 3.0/952=20...(18) HD2 ARG 31 + H ARG 31 OK 87 99 - 89 - 6.0=51, 3.0/952=20...(18) HD3 ARG 63 + H ARG 31 OK 66 100 - 67 - 3.0/2066=13, 3.0/2075=12...(19) HD2 ARG 66 - H ARG 31 OK 37 100 - 38 - 959/4.6=4, 8656/4.3=4...(14) HD3 ARG 65 - H ARG 31 OK 14 100 - 14 - 6.2/8510=4, 959/4.6=1...(4) HD3 ARG 36 - H ARG 31 poor 7 68 - 10 - 3.6/1850=1, 3.6/1842=1 HB2 HIS 3 - H ARG 31 lone 5 99 - 5 - Peak 6376 from nnoeabs.peaks (8.70, 8.43, 124.56 ppm; 5.37 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 32 + H ARG 31 OK 100 100 - 100 - 4.7=100 H MET 76 - H ARG 31 OK 39 98 - 40 - 7053/3.0=8, 960/4.6=7...(10) H LYS 21 - H ARG 31 OK 32 99 - 32 - 960/4.6=6, 933/3.0=6...(11) Peak 6377 from nnoeabs.peaks (8.70, 8.70, 110.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + H GLY 32 OK 100 100 - 100 Peak 6378 from nnoeabs.peaks (8.43, 8.70, 110.73 ppm; 5.88 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 31 + H GLY 32 OK 100 100 - 100 - 4.7=100 H ARG 63 - H GLY 32 OK 40 100 - 40 - 925/3.6=9, 3.6/2440=6...(10) H GLU 56 - H GLY 32 OK 11 100 - 11 - 925/3.6=2, 943/4.7=1, 943/4.7=1 H ASP 85 - H GLY 32 lone 6 76 - 8 - 7224/4.7=1, 7224/4.7=1 Peak 6379 from nnoeabs.peaks (4.12, 8.70, 110.73 ppm; 3.70 A): 1 out of 7 assignments used, quality = 1.00: * HA ARG 31 + H GLY 32 OK 100 100 - 100 - 3.6=100 HB THR 30 - H GLY 32 OK 26 99 - 27 - 919/4.7=10, 7713/4.6=8...(6) HA ASP 73 - H GLY 32 OK 20 99 - 20 - 2440=8, 8722/3.0=3...(5) HA LEU 62 - H GLY 32 OK 15 78 - 19 - 2440=6, 3.6/6378=3...(4) HA TYR 60 - H GLY 32 lone 6 73 - 8 - 1955/4.7=2 HA LYS 80 - H GLY 32 lone 3 65 - 4 - 7713/4.6=1 HA3 GLY 47 - H GLY 32 lone 2 65 - 3 - Peak 6380 from nnoeabs.peaks (1.79, 8.70, 110.73 ppm; 4.65 A): 3 out of 10 assignments used, quality = 1.00: * HB2 ARG 31 + H GLY 32 OK 99 100 - 99 - 4.7=99 HB3 ARG 31 + H GLY 32 OK 99 100 - 99 - 4.7=99 HB3 LYS 21 + H GLY 32 OK 51 99 - 52 - 455=11, 1.8/443=10...(13) HG2 PRO 11 - H GLY 32 OK 37 100 - 37 - 2.3/7250=13, 2.3/7249=5...(10) QE MET 76 - H GLY 32 OK 29 100 - 29 - 4.2/2531=6, 3.4/2548=5...(10) HB2 ARG 66 - H GLY 32 OK 16 100 - 16 - 6371/4.7=3, 927/3.6=2...(6) HG3 ARG 25 - H GLY 32 lone 8 97 - 9 - HB2 LYS 84 - H GLY 32 lone 8 95 - 8 - 2865/4.7=2 HG2 ARG 25 - H GLY 32 lone 8 93 - 8 - HB3 GLU 49 - H GLY 32 lone 6 99 - 6 - 928/3.6=1 Peak 6381 from nnoeabs.peaks (1.79, 8.70, 110.73 ppm; 4.65 A): 3 out of 10 assignments used, quality = 1.00: HB2 ARG 31 + H GLY 32 OK 99 100 - 99 - 4.7=99 * HB3 ARG 31 + H GLY 32 OK 99 100 - 99 - 4.7=99 HB3 LYS 21 + H GLY 32 OK 51 99 - 52 - 455=11, 1.8/443=10...(13) HG2 PRO 11 - H GLY 32 OK 37 100 - 37 - 2.3/7250=13, 2.3/7249=5...(10) QE MET 76 - H GLY 32 OK 29 100 - 29 - 4.2/2531=6, 3.4/2548=5...(10) HB2 ARG 66 - H GLY 32 OK 16 100 - 16 - 6371/4.7=3, 927/3.6=2...(6) HG3 ARG 25 - H GLY 32 lone 8 97 - 9 - HB2 LYS 84 - H GLY 32 lone 8 95 - 8 - 2865/4.7=2 HG2 ARG 25 - H GLY 32 lone 8 93 - 8 - HB3 GLU 49 - H GLY 32 lone 6 99 - 6 - 928/3.6=1 Peak 6382 from nnoeabs.peaks (1.71, 8.70, 110.73 ppm; 6.31 A): 3 out of 7 assignments used, quality = 0.95: * HG2 ARG 31 + H GLY 32 OK 76 100 - 76 - 952/4.7=23, 960=22...(9) HB2 MET 76 + H GLY 32 OK 60 98 - 62 - 2530/3.6=12, 2531=10...(12) HG3 ARG 63 + H GLY 32 OK 46 97 - 48 - 2075/4.7=13, 929/3.6=9...(11) HB ILE 22 - H GLY 32 OK 14 76 - 19 - 4.0/6201=7, 4.4/6222=4 HD3 LYS 80 - H GLY 32 OK 14 99 - 14 - 2692/3.6=3, 6372/4.7=2...(5) HB2 MET 42 - H GLY 32 lone 10 99 - 10 - 6372/4.7=1 HB2 LYS 26 - H GLY 32 lone 6 87 - 7 - Peak 6383 from nnoeabs.peaks (1.62, 8.70, 110.73 ppm; 5.88 A): 5 out of 13 assignments used, quality = 0.98: * HG3 ARG 31 + H GLY 32 OK 64 100 - 65 - 1.8/960=18, 964/4.7=14...(8) HB3 MET 76 + H GLY 32 OK 57 99 - 59 - 1.8/2531=10, 2539/3.6=9...(12) HD3 LYS 21 + H GLY 32 OK 53 99 - 54 - 3.0/466=10, 3.6/455=10...(11) HD2 LYS 21 + H GLY 32 OK 53 99 - 54 - 3.0/466=10, 3.6/455=10...(11) HG LEU 20 + H GLY 32 OK 45 100 - 45 - 2.1/427=9, 3.0/403=8...(8) HG3 LYS 21 - H GLY 32 OK 35 63 - 55 - 1.8/466=11, 2.9/455=11...(14) HG LEU 62 - H GLY 32 OK 30 97 - 31 - 4.9/6378=7, 4.3/2440=6...(7) HG2 ARG 66 - H GLY 32 OK 27 99 - 27 - 930/3.6=4, 6373/4.7=4...(8) HG3 ARG 66 - H GLY 32 OK 26 98 - 27 - 930/3.6=4, 6373/4.7=4...(8) HG12 ILE 38 - H GLY 32 OK 18 100 - 18 - 411=2, ~7907=1, ~7915=1 HB2 LYS 51 - H GLY 32 OK 16 92 - 17 - 2540=2, 2539/3.6=2, 6373/4.7=1 HB3 LEU 29 - H GLY 32 OK 11 68 - 16 - 7616/4.6=9, 7631/3.0=2 HD3 LYS 37 - H GLY 32 OK 11 98 - 11 - 4.8/7350=1, 6373/4.7=1 Peak 6386 from nnoeabs.peaks (4.02, 8.70, 110.73 ppm; 4.33 A): 1 out of 10 assignments used, quality = 1.00: * HA2 GLY 32 + H GLY 32 OK 100 100 - 100 - 3.0=100 HA ILE 33 - H GLY 32 OK 42 97 - 43 - 3.0/6388=22, 993/3.0=8...(9) HD3 PRO 11 - H GLY 32 OK 34 99 - 35 - 3.0/7250=10, 3.0/7249=4...(15) HA THR 30 - H GLY 32 OK 34 97 - 35 - 914/4.7=14, 3.0/6379=6...(8) HA ARG 63 - H GLY 32 OK 21 100 - 21 - 2037/4.7=7, 2.9/6378=5...(5) HA PHE 74 - H GLY 32 OK 19 100 - 19 - 3.0/7031=3, 3.6/7049=3...(7) HA ALA 61 - H GLY 32 OK 17 97 - 18 - 8431/4.7=4, 4.8/2440=3...(4) HA ALA 79 - H GLY 32 OK 15 97 - 15 - 3.0/6388=2, 2611/4.6=2...(5) HA3 GLY 44 - H GLY 32 OK 15 95 - 15 - 988=4, 990/3.0=2...(7) HA ALA 48 - H GLY 32 lone 5 89 - 5 - Peak 6387 from nnoeabs.peaks (3.78, 8.70, 110.73 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: * HA3 GLY 32 + H GLY 32 OK 100 100 - 100 - 3.0=100 HA ALA 57 - H GLY 32 poor 9 78 - 11 - 6392/4.6=2, 990/3.0=2...(5) HA LEU 35 - H GLY 32 lone 3 65 - 4 - HA3 GLY 52 - H GLY 32 lone 3 63 - 4 - 6392/4.6=1 Peak 6388 from nnoeabs.peaks (7.26, 8.70, 110.73 ppm; 4.33 A): 2 out of 5 assignments used, quality = 0.91: * H ILE 33 + H GLY 32 OK 90 100 - 90 - 4.6=86, 6391/3.0=11...(6) HE ARG 63 + H GLY 32 OK 14 99 - 14 - 991/3.0=3, 995/3.0=3...(5) H ALA 79 - H GLY 32 poor 10 65 - 15 - 4.6/7089=3, 991/3.0=2...(5) QE PHE 74 - H GLY 32 poor 8 78 - 10 - 995/3.0=2, 991/3.0=2...(4) HD22 ASN 28 - H GLY 32 lone 5 100 - 5 - 995/3.0=2, 991/3.0=1 Peak 6389 from nnoeabs.peaks (7.26, 7.26, 121.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 33 + H ILE 33 OK 100 100 - 100 Peak 6390 from nnoeabs.peaks (8.70, 7.26, 121.91 ppm; 4.19 A): 3 out of 3 assignments used, quality = 0.90: * H GLY 32 + H ILE 33 OK 84 100 - 84 - 4.6=78, 3.0/6391=11...(5) H LYS 21 + H ILE 33 OK 21 99 - 21 - 4.6/7691=7, 992/3.5=4...(6) H MET 76 + H ILE 33 OK 19 98 - 19 - 988/3.5=3, 3.6/8769=3...(6) Peak 6391 from nnoeabs.peaks (4.02, 7.26, 121.91 ppm; 3.09 A): 2 out of 10 assignments used, quality = 0.99: HA ILE 33 + H ILE 33 OK 97 97 - 100 - 3.0=100 * HA2 GLY 32 + H ILE 33 OK 73 100 - 73 - 3.5=66, 3.0/6390=11...(7) HA THR 30 - H ILE 33 OK 32 97 - 33 - 3.0/7713=9, 3.2/7670=5...(12) HD3 PRO 11 - H ILE 33 OK 23 99 - 23 - 3.0/6394=4, 1005/4.0=3...(11) HA ALA 79 - H ILE 33 OK 14 97 - 14 - 2611=2, 8113/5.0=1...(5) HA PHE 74 - H ILE 33 OK 12 100 - 12 - 3.7/5560=2 HA ARG 63 - H ILE 33 lone 8 100 - 8 - 5.1/8995=1 HA3 GLY 44 - H ILE 33 lone 5 95 - 6 - 990/3.5=1, 991=1 HA ALA 61 - H ILE 33 lone 5 97 - 5 - HA ALA 48 - H ILE 33 lone 4 89 - 4 - Peak 6392 from nnoeabs.peaks (3.78, 7.26, 121.91 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: * HA3 GLY 32 + H ILE 33 OK 100 100 - 100 - 3.5=100 HA ALA 57 - H ILE 33 poor 10 78 - 12 - 2.1/8353=3, 6387/4.6=1...(6) HA3 GLY 52 - H ILE 33 lone 6 63 - 10 - 1764/7691=2, ~6661=2...(4) HA LEU 35 - H ILE 33 lone 5 65 - 8 - 7716/4.0=4 Peak 6393 from nnoeabs.peaks (4.03, 7.26, 121.91 ppm; 3.09 A): 2 out of 11 assignments used, quality = 1.00: * HA ILE 33 + H ILE 33 OK 100 100 - 100 - 3.0=100 HA2 GLY 32 + H ILE 33 OK 71 97 - 73 - 3.5=66, 3.0/6390=11...(7) HA THR 30 - H ILE 33 OK 33 100 - 34 - 3.0/7713=9, 3.2/7670=5...(12) HD3 PRO 11 - H ILE 33 OK 23 100 - 24 - 3.0/6394=4, 1005/4.0=3...(11) HA ALA 79 - H ILE 33 OK 14 100 - 14 - 2611=2, 8113/5.0=1...(5) HA PHE 74 - H ILE 33 OK 12 100 - 12 - 3.7/5560=2 HA ARG 63 - H ILE 33 lone 8 99 - 8 - 5.1/8995=1 HA ALA 48 - H ILE 33 lone 4 99 - 4 - HA3 GLY 44 - H ILE 33 lone 4 76 - 6 - 990/3.5=1, 991=1 HA ALA 61 - H ILE 33 lone 4 83 - 5 - HB3 SER 24 - H ILE 33 lone 2 60 - 3 - Peak 6394 from nnoeabs.peaks (1.90, 7.26, 121.91 ppm; 2.69 A): 3 out of 13 assignments used, quality = 0.79: * HB ILE 33 + H ILE 33 OK 67 100 - 67 - 4.0=31, 2.1/6395=23...(11) HB3 PRO 11 + H ILE 33 OK 22 97 - 23 - 8565/4.6=4, 8566/4.6=4...(7) HB2 GLN 71 + H ILE 33 OK 21 81 - 26 - ~7721=7, 9042/4.7=3...(11) HB VAL 67 - H ILE 33 lone 8 100 - 8 - 2.1/9033=2, 2.1/9035=1, 9031=1 QE MET 42 - H ILE 33 lone 5 99 - 5 - QE MET 82 - H ILE 33 lone 3 81 - 4 - HB2 MET 59 - H ILE 33 lone 3 100 - 3 - HB2 PRO 43 - H ILE 33 lone 2 99 - 2 - HB2 ARG 25 - H ILE 33 lone 2 87 - 2 - HB2 GLU 56 - H ILE 33 lone 2 85 - 2 - HB3 GLU 72 - H ILE 33 lone 1 71 - 2 - HB3 ARG 36 - H ILE 33 lone 1 76 - 1 - HB3 LYS 84 - H ILE 33 lone 1 63 - 1 - Peak 6395 from nnoeabs.peaks (0.67, 7.26, 121.91 ppm; 3.19 A): 1 out of 1 assignment used, quality = 0.82: * QG2 ILE 33 + H ILE 33 OK 82 100 - 82 - 4.0=52, 2.1/6394=18...(17) Peak 6396 from nnoeabs.peaks (1.11, 7.26, 121.91 ppm; 3.88 A): 2 out of 4 assignments used, quality = 0.96: * HG12 ILE 33 + H ILE 33 OK 93 100 - 93 - 4.6=59, 3.2/6395=33...(14) HG13 ILE 19 + H ILE 33 OK 46 99 - 46 - 1023/4.0=8, 1000/3.0=8...(10) QG1 VAL 53 - H ILE 33 OK 34 83 - 41 - 8253=11, 1000/3.0=5...(12) HG3 ARG 16 - H ILE 33 OK 20 87 - 23 - 1023/4.0=4, 1008/4.0=4...(8) Peak 6397 from nnoeabs.peaks (1.51, 7.26, 121.91 ppm; 3.54 A): 3 out of 3 assignments used, quality = 0.92: * HG13 ILE 33 + H ILE 33 OK 87 100 - 87 - 4.6=45, 3.2/6395=29...(15) QB ALA 15 + H ILE 33 OK 22 100 - 22 - 1001/3.0=5, 1009/4.0=5...(6) HG LEU 17 + H ILE 33 OK 14 92 - 15 - 1017/4.0=3, 1001/3.0=3...(6) Peak 6398 from nnoeabs.peaks (0.91, 7.26, 121.91 ppm; 3.99 A): 2 out of 5 assignments used, quality = 0.97: * QD1 ILE 33 + H ILE 33 OK 93 100 - 93 - 5.0=51, 3.3/6395=34...(15) QG1 VAL 78 + H ILE 33 OK 56 100 - 56 - 2.1/7733=11, 1002/3.0=9...(17) QD1 ILE 19 - H ILE 33 OK 40 85 - 47 - 2.1/6396=9, 1039/4.0=7...(10) QD1 LEU 41 - H ILE 33 OK 14 97 - 14 - 1002/3.0=2, 1010/4.0=2...(6) QD1 LEU 62 - H ILE 33 lone 8 83 - 9 - 1002/3.0=1, 1010/4.0=1...(4) Peak 6399 from nnoeabs.peaks (9.21, 7.26, 121.91 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.97: * H ASN 34 + H ILE 33 OK 97 100 - 97 - 4.7=85, 1003/3.0=45...(9) Peak 6400 from nnoeabs.peaks (9.21, 9.21, 126.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 34 + H ASN 34 OK 100 100 - 100 Peak 6401 from nnoeabs.peaks (7.26, 9.21, 126.92 ppm; 4.52 A): 1 out of 5 assignments used, quality = 0.99: * H ILE 33 + H ASN 34 OK 99 100 - 99 - 4.7=92, 3.0/1003=46...(9) QE PHE 74 - H ASN 34 OK 19 78 - 24 - 1012/4.4=6, 1004/4.4=5...(5) HD22 ASN 28 - H ASN 34 OK 15 100 - 15 - 7594/4.4=4, 996/3.6=3...(4) H ALA 79 - H ASN 34 OK 14 65 - 22 - 4.3/6407=5, 996/3.6=4...(7) HE ARG 63 - H ASN 34 OK 12 99 - 12 - 996/3.6=4, 1012/4.4=2...(4) Peak 6402 from nnoeabs.peaks (4.03, 9.21, 126.92 ppm; 2.75 A): 3 out of 11 assignments used, quality = 0.82: * HA ILE 33 + H ASN 34 OK 72 100 - 72 - 3.6=46, 3.2/6404=14...(10) HA2 GLY 32 + H ASN 34 OK 22 97 - 22 - 3.5/6399=10, 4.9/1003=9 HA THR 30 + H ASN 34 OK 16 100 - 16 - ~9013=3, 3.0/7753=2...(8) HD3 PRO 11 - H ASN 34 lone 8 100 - 8 - 1005/4.4=2, 1013/4.4=1 HA ALA 79 - H ASN 34 lone 5 100 - 5 - HA PHE 74 - H ASN 34 lone 5 100 - 5 - HA ALA 61 - H ASN 34 lone 5 83 - 6 - 7763/4.0=1, 3.6/6411=1 HA ARG 63 - H ASN 34 lone 2 99 - 2 - HA ALA 48 - H ASN 34 lone 2 99 - 2 - HA3 GLY 44 - H ASN 34 lone 1 76 - 2 - HB3 SER 24 - H ASN 34 lone 1 60 - 2 - Peak 6403 from nnoeabs.peaks (1.90, 9.21, 126.92 ppm; 4.28 A): 2 out of 13 assignments used, quality = 1.00: * HB ILE 33 + H ASN 34 OK 99 100 - 99 - 4.4=90, 3.0/1003=43...(10) HB2 GLN 71 + H ASN 34 OK 54 81 - 67 - 4.6/7756=22, 1.8/7765=20...(11) HB3 PRO 11 - H ASN 34 OK 33 97 - 34 - 998/3.6=6, 8565/1035=6...(11) HB2 MET 59 - H ASN 34 OK 14 100 - 14 - 3.0/6410=4, 1912/4.0=4 QE MET 42 - H ASN 34 OK 13 99 - 14 - 1465/5.6=4, 998/3.6=1...(5) HB VAL 67 - H ASN 34 OK 11 100 - 11 - 9031/4.7=3, 7791/4.6=3...(4) HB3 LYS 84 - H ASN 34 poor 9 63 - 15 - 4.8/6409=3, 3.7/7766=3...(5) HB2 PRO 43 - H ASN 34 lone 6 99 - 6 - 1912/4.0=1 QE MET 82 - H ASN 34 lone 6 81 - 7 - 998/3.6=1, 8915/1043=1 HB2 GLU 56 - H ASN 34 lone 4 85 - 5 - HB3 ARG 36 - H ASN 34 lone 4 76 - 5 - 7791/4.6=2 HB2 ARG 25 - H ASN 34 lone 4 87 - 5 - HB3 GLU 72 - H ASN 34 lone 4 71 - 5 - Peak 6404 from nnoeabs.peaks (0.67, 9.21, 126.92 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.90: * QG2 ILE 33 + H ASN 34 OK 90 100 - 90 - 4.4=59, 3.2/1003=33...(9) Peak 6405 from nnoeabs.peaks (1.11, 9.21, 126.92 ppm; 4.40 A): 2 out of 4 assignments used, quality = 0.96: * HG12 ILE 33 + H ASN 34 OK 92 100 - 92 - 1.8/1035=38, 3.2/6404=36...(11) HG13 ILE 19 + H ASN 34 OK 50 99 - 50 - 1027=12, 1023/4.4=10...(11) QG1 VAL 53 - H ASN 34 OK 26 83 - 32 - 8253/4.7=6, 1000/3.6=5...(11) HG3 ARG 16 - H ASN 34 OK 26 87 - 29 - 1027=6, 1023/4.4=5...(9) Peak 6406 from nnoeabs.peaks (1.51, 9.21, 126.92 ppm; 4.21 A): 3 out of 3 assignments used, quality = 0.94: * HG13 ILE 33 + H ASN 34 OK 91 100 - 91 - 1035=43, 3.2/6404=34...(11) QB ALA 15 + H ASN 34 OK 29 100 - 29 - 1001/3.6=6, 1009/4.4=6...(7) HG LEU 17 + H ASN 34 OK 15 92 - 17 - 1017/4.4=4, 1001/3.6=4...(5) Peak 6407 from nnoeabs.peaks (0.91, 9.21, 126.92 ppm; 4.43 A): 2 out of 5 assignments used, quality = 0.95: * QD1 ILE 33 + H ASN 34 OK 92 100 - 92 - 2.1/1035=37, 3.3/6404=36...(12) QD1 ILE 19 + H ASN 34 OK 40 85 - 47 - 2.1/1027=10, 1043=10...(12) QG1 VAL 78 - H ASN 34 OK 37 100 - 37 - 1002/3.6=9, 1018/4.4=7...(9) QD1 LEU 41 - H ASN 34 OK 13 97 - 14 - 1002/3.6=2, 1010/4.4=2...(5) QD1 LEU 62 - H ASN 34 OK 11 83 - 13 - 4.7/6411=3, 1002/3.6=1...(6) Peak 6408 from nnoeabs.peaks (4.82, 9.21, 126.92 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 34 + H ASN 34 OK 100 100 - 100 - 3.0=100 HA THR 70 - H ASN 34 lone 7 71 - 10 - 6428/4.6=2, 1052/4.0=2...(6) Peak 6409 from nnoeabs.peaks (2.98, 9.21, 126.92 ppm; 3.60 A): 5 out of 6 assignments used, quality = 0.94: * HB2 ASN 34 + H ASN 34 OK 88 100 - 88 - 4.0=74, 1.8/1058=32...(7) HE2 LYS 84 + H ASN 34 OK 18 100 - 18 - 1046/3.0=3, 1060/4.0=2...(9) HE3 LYS 84 + H ASN 34 OK 17 100 - 18 - 1046/3.0=3, 1060/4.0=2...(9) HE2 LYS 26 + H ASN 34 OK 15 100 - 15 - 1046/3.0=3, 1060/4.0=2...(8) HE3 LYS 26 + H ASN 34 OK 15 99 - 15 - 1046/3.0=3, 1060/4.0=2...(8) HD2 ARG 16 - H ASN 34 poor 8 78 - 10 - 3.0/6405=3, 7288/4.4=1 Peak 6410 from nnoeabs.peaks (2.59, 9.21, 126.92 ppm; 3.68 A): 3 out of 4 assignments used, quality = 0.93: * HB3 ASN 34 + H ASN 34 OK 91 100 - 91 - 4.0=79, 1.8/1051=34...(7) HG3 MET 59 + H ASN 34 OK 13 100 - 13 - 7719/3.6=3, 1054/4.0=3...(6) HG3 GLU 75 + H ASN 34 OK 11 87 - 13 - 8693/8665=2, 7719/3.6=2...(5) HB2 ASP 85 - H ASN 34 lone 2 85 - 3 - Peak 6411 from nnoeabs.peaks (7.73, 9.21, 126.92 ppm; 5.83 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 34 + H ASN 34 OK 100 100 - 100 - 5.6=100 H LEU 62 - H ASN 34 OK 26 83 - 31 - 1062/4.0=8, 1055/4.0=8...(8) Peak 6413 from nnoeabs.peaks (8.56, 9.21, 126.92 ppm; 4.83 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 35 + H ASN 34 OK 100 100 - 100 - 4.6=100 H ASN 12 - H ASN 34 OK 35 99 - 35 - 7694/4.4=8, 7251/1035=6...(10) H VAL 69 - H ASN 34 OK 27 100 - 26 - 7694/4.4=6, 1050/3.0=6...(8) Peak 6414 from nnoeabs.peaks (7.73, 7.73, 111.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 34 + HD21 ASN 34 OK 100 100 - 100 Peak 6416 from nnoeabs.peaks (4.82, 7.73, 111.77 ppm; 5.21 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 34 + HD21 ASN 34 OK 100 100 - 100 - 4.5=100 HA THR 70 - HD21 ASN 34 OK 10 71 - 14 - 6422/1.7=4, 1052/3.5=3...(4) Peak 6417 from nnoeabs.peaks (2.98, 7.73, 111.77 ppm; 3.95 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ASN 34 + HD21 ASN 34 OK 100 100 - 100 - 3.5=100 HE2 LYS 84 - HD21 ASN 34 OK 25 100 - 25 - 6423/1.7=5, 1060/3.5=3...(10) HE3 LYS 84 - HD21 ASN 34 OK 25 100 - 25 - 6423/1.7=5, ~6423=3...(10) HE2 LYS 26 - HD21 ASN 34 OK 22 100 - 22 - 6423/1.7=4, 1060/3.5=3...(9) HE3 LYS 26 - HD21 ASN 34 OK 22 99 - 22 - 6423/1.7=4, ~6423=3...(9) HD2 ARG 16 - HD21 ASN 34 lone 8 78 - 9 - 6423/1.7=2, 1046/4.5=1 Peak 6418 from nnoeabs.peaks (2.59, 7.73, 111.77 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 34 + HD21 ASN 34 OK 100 100 - 100 - 3.5=100 HG3 MET 59 - HD21 ASN 34 OK 19 100 - 19 - 6424/1.7=5, 3.7/1903=3...(8) HG3 GLU 75 - HD21 ASN 34 lone 7 87 - 8 - 6424/1.7=2, 1054/3.5=2 HB2 ASP 85 - HD21 ASN 34 lone 3 85 - 3 - Peak 6419 from nnoeabs.peaks (7.00, 7.73, 111.77 ppm; 2.60 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 34 + HD21 ASN 34 OK 100 100 - 100 - 1.7=100 H MET 42 - HD21 ASN 34 lone 7 100 - 6 - ~1430=2, 1063/3.5=1...(4) Peak 6420 from nnoeabs.peaks (7.00, 7.00, 111.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 34 + HD22 ASN 34 OK 100 100 - 100 Peak 6422 from nnoeabs.peaks (4.82, 7.00, 111.77 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 34 + HD22 ASN 34 OK 100 100 - 100 - 4.5=100 HA THR 70 - HD22 ASN 34 poor 9 71 - 13 - 6416/1.7=4, 1052/3.5=3...(4) Peak 6423 from nnoeabs.peaks (2.98, 7.00, 111.77 ppm; 4.05 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ASN 34 + HD22 ASN 34 OK 100 100 - 100 - 3.5=100 HE2 LYS 84 - HD22 ASN 34 OK 27 100 - 27 - 6417/1.7=5, ~6417=3...(11) HE3 LYS 84 - HD22 ASN 34 OK 26 100 - 27 - 6417/1.7=5, ~6417=3...(11) HE2 LYS 26 - HD22 ASN 34 OK 23 100 - 23 - 6417/1.7=4, 1060/3.5=3...(9) HE3 LYS 26 - HD22 ASN 34 OK 23 99 - 23 - 6417/1.7=4, ~6417=3...(9) HD2 ARG 16 - HD22 ASN 34 poor 10 78 - 12 - 6417/1.7=2, 2.9/7762=1...(5) Peak 6424 from nnoeabs.peaks (2.59, 7.00, 111.77 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 34 + HD22 ASN 34 OK 100 100 - 100 - 3.5=100 HG3 MET 59 - HD22 ASN 34 OK 19 100 - 19 - 6418/1.7=6, 1054/3.5=3...(8) HG3 GLU 75 - HD22 ASN 34 lone 8 87 - 9 - 6418/1.7=2, 1054/3.5=2 HB2 ASP 85 - HD22 ASN 34 lone 3 85 - 3 - Peak 6425 from nnoeabs.peaks (7.73, 7.00, 111.77 ppm; 2.52 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 34 + HD22 ASN 34 OK 100 100 - 100 - 1.7=100 H LEU 62 - HD22 ASN 34 lone 7 83 - 8 - 1062/3.5=2, 4.7/7762=2 Peak 6426 from nnoeabs.peaks (8.56, 8.56, 123.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 35 + H LEU 35 OK 100 100 - 100 Peak 6427 from nnoeabs.peaks (9.21, 8.56, 123.02 ppm; 5.63 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 34 + H LEU 35 OK 100 100 - 100 - 4.6=100 Peak 6428 from nnoeabs.peaks (4.82, 8.56, 123.02 ppm; 3.04 A): 1 out of 2 assignments used, quality = 0.67: * HA ASN 34 + H LEU 35 OK 67 100 - 67 - 3.6=62, 7827/4.6=10...(4) HA THR 70 - H LEU 35 lone 6 71 - 8 - 3.0/6947=2, 9013/7675=1 Peak 6429 from nnoeabs.peaks (2.98, 8.56, 123.02 ppm; 5.98 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ASN 34 + H LEU 35 OK 100 100 - 100 - 4.6=100 HE2 LYS 84 - H LEU 35 OK 26 100 - 26 - 1046/3.6=5, 6409/4.6=5...(6) HE3 LYS 84 - H LEU 35 OK 26 100 - 26 - 1046/3.6=5, 6409/4.6=5...(6) HE2 LYS 26 - H LEU 35 OK 21 100 - 21 - 1046/3.6=4, 6409/4.6=4...(5) HE3 LYS 26 - H LEU 35 OK 21 99 - 21 - 1046/3.6=4, 6409/4.6=4...(5) HD2 ARG 16 - H LEU 35 OK 11 78 - 14 - 1046/3.6=2, 6409/4.6=2...(5) Peak 6430 from nnoeabs.peaks (2.59, 8.56, 123.02 ppm; 5.08 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 34 + H LEU 35 OK 100 100 - 100 - 4.6=100 HG3 GLU 75 - H LEU 35 OK 19 87 - 22 - 8783/4.7=4, 6410/4.6=3...(8) HG3 MET 59 - H LEU 35 OK 12 100 - 12 - 6410/4.6=4, 1054/4.6=4...(4) HB2 ASP 85 - H LEU 35 lone 3 85 - 3 - Peak 6433 from nnoeabs.peaks (3.75, 8.56, 123.02 ppm; 3.79 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 35 + H LEU 35 OK 100 100 - 100 - 3.0=100 HA ARG 36 + H LEU 35 OK 54 99 - 55 - 3.0/6442=21, 3.6/6459=11...(14) HA ILE 19 - H LEU 35 OK 23 90 - 26 - 1100/4.7=3, 1084/3.8=3...(13) HA ALA 57 - H LEU 35 OK 15 100 - 15 - 1076/3.8=2, 1084/3.8=2...(7) HA GLU 75 - H LEU 35 OK 11 65 - 16 - 4.1/6430=2, 8779/4.7=2...(6) HA VAL 81 - H LEU 35 poor 10 83 - 12 - 6449/4.6=1, 1076/3.8=1 HA3 GLY 32 - H LEU 35 lone 2 65 - 3 - Peak 6434 from nnoeabs.peaks (1.06, 8.56, 123.02 ppm; 3.99 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 35 + H LEU 35 OK 100 100 - 100 - 3.8=100 QD2 LEU 29 + H LEU 35 OK 48 76 - 64 - 7607=17, 7643/4.7=14...(13) QG2 VAL 50 - H LEU 35 OK 34 99 - 34 - 1067/3.0=7, 1085/3.8=5...(11) Peak 6435 from nnoeabs.peaks (1.58, 8.56, 123.02 ppm; 3.48 A): 2 out of 8 assignments used, quality = 0.94: * HB3 LEU 35 + H LEU 35 OK 90 100 - 90 - 3.8=74, 3.1/6437=21...(14) HB3 LEU 29 + H LEU 35 OK 43 96 - 45 - 3.1/7607=10, 884/3.8=7...(12) HG3 LYS 21 - H LEU 35 OK 19 97 - 20 - 1078/3.8=4, 1110/4.7=3...(6) HD2 LYS 37 - H LEU 35 OK 19 99 - 19 - 5.7/6459=6, 1068/3.0=3...(7) HD3 LYS 37 - H LEU 35 poor 9 60 - 14 - 5.7/6459=6, ~1068=2...(4) HD2 LYS 80 - H LEU 35 lone 6 71 - 9 - 3.0/6436=1, 3.5/2316=1 HG2 ARG 65 - H LEU 35 lone 3 71 - 5 - 6445/4.6=1 HG3 ARG 65 - H LEU 35 lone 3 68 - 4 - 6445/4.6=1 Peak 6436 from nnoeabs.peaks (1.42, 8.56, 123.02 ppm; 3.42 A): 7 out of 8 assignments used, quality = 0.90: * HG LEU 35 + H LEU 35 OK 75 100 - 75 - 5.2=29, 2.1/6437=24...(11) QB ALA 39 + H LEU 35 OK 20 81 - 26 - 1338/3.0=5, ~7809=4...(10) HG2 LYS 84 + H LEU 35 OK 14 95 - 15 - 1069/3.0=2, 1087/3.8=2...(9) HG3 LYS 84 + H LEU 35 OK 14 95 - 15 - 1069/3.0=2, 1087/3.8=2...(9) QB ALA 61 + H LEU 35 OK 14 68 - 21 - 9029/4.6=4, 8428=3...(8) HG3 LYS 26 + H LEU 35 OK 10 95 - 11 - 1069/3.0=1, 1087/3.8=1 HG2 LYS 26 + H LEU 35 OK 10 95 - 11 - 1069/3.0=1, 1087/3.8=1 HG2 LYS 80 - H LEU 35 poor 9 78 - 11 - 1069/3.0=1, 3.0/2316=1...(5) Peak 6437 from nnoeabs.peaks (0.07, 8.56, 123.02 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.96: * QD2 LEU 35 + H LEU 35 OK 96 100 - 96 - 4.7=71, 1070/3.0=40...(18) Peak 6438 from nnoeabs.peaks (0.60, 8.56, 123.02 ppm; 4.09 A): 2 out of 3 assignments used, quality = 0.97: * QD1 LEU 35 + H LEU 35 OK 95 100 - 95 - 4.7=68, 2.1/6437=35...(15) QD1 ILE 38 + H LEU 35 OK 48 78 - 62 - 7912/4.7=15, 1071/3.0=9...(17) QG1 VAL 67 - H LEU 35 OK 44 100 - 44 - 4.0/6439=8, 2277/4.6=7...(10) Peak 6439 from nnoeabs.peaks (8.25, 8.56, 123.02 ppm; 3.54 A): 2 out of 3 assignments used, quality = 0.87: * H ARG 36 + H LEU 35 OK 80 100 - 80 - 4.6=45, 7827/3.6=18...(12) H VAL 67 + H LEU 35 OK 36 100 - 36 - 1072/3.0=6, 1090/3.8=6...(10) H HIS 4 - H LEU 35 lone 5 83 - 6 - 1072/3.0=1 Peak 6440 from nnoeabs.peaks (7.19, 8.56, 123.02 ppm; 6.42 A): 2 out of 3 assignments used, quality = 0.95: * H LYS 37 + H LEU 35 OK 91 100 - 91 - 6461/4.6=35, 6459=33...(18) H ALA 61 + H LEU 35 OK 49 87 - 57 - 7759/4.6=13, 2.9/8428=13...(13) QD TYR 60 - H LEU 35 OK 38 85 - 45 - 7810/3.0=11, 6456/4.6=8...(11) Peak 6441 from nnoeabs.peaks (8.25, 8.25, 121.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 36 + H ARG 36 OK 100 100 - 100 Peak 6442 from nnoeabs.peaks (8.56, 8.25, 121.61 ppm; 3.33 A): 3 out of 3 assignments used, quality = 0.84: * H LEU 35 + H ARG 36 OK 74 100 - 74 - 4.6=37, 3.6/7827=16...(12) H VAL 69 + H ARG 36 OK 26 100 - 26 - 4.7/6923=5, 1065/3.6=4...(10) H ASN 12 + H ARG 36 OK 17 99 - 17 - 1065/3.6=3, 1099/5.0=2...(6) Peak 6443 from nnoeabs.peaks (3.75, 8.25, 121.61 ppm; 3.25 A): 2 out of 7 assignments used, quality = 1.00: HA ARG 36 + H ARG 36 OK 99 99 - 100 - 3.0=100 * HA LEU 35 + H ARG 36 OK 91 100 - 91 - 3.6=76, 3.0/6442=16...(20) HA ILE 19 - H ARG 36 OK 15 90 - 17 - 1100/5.0=2, 1084/4.6=2...(5) HA ALA 57 - H ARG 36 OK 15 100 - 15 - 6460/4.6=2, 1076/4.6=1...(6) HA VAL 81 - H ARG 36 OK 14 83 - 16 - 3.0/6451=1, 1127/3.9=1...(4) HA GLU 75 - H ARG 36 lone 6 65 - 9 - 8779/5.0=1 HA3 GLY 32 - H ARG 36 lone 1 65 - 1 - Peak 6444 from nnoeabs.peaks (1.06, 8.25, 121.61 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.96: * HB2 LEU 35 + H ARG 36 OK 96 100 - 96 - 4.6=84, 3.8/6439=21...(16) QD2 LEU 29 - H ARG 36 OK 43 76 - 56 - 7643/5.0=16, 1067/3.6=9...(14) QG2 VAL 50 - H ARG 36 OK 38 99 - 38 - 8142/4.6=8, 1067/3.6=7...(9) Peak 6445 from nnoeabs.peaks (1.58, 8.25, 121.61 ppm; 3.60 A): 6 out of 8 assignments used, quality = 0.94: * HB3 LEU 35 + H ARG 36 OK 80 100 - 80 - 4.6=47, 3.8/6442=15...(17) HB3 LEU 29 + H ARG 36 OK 35 96 - 36 - 884/4.6=6, 1068/3.6=5...(10) HD2 LYS 37 + H ARG 36 OK 22 99 - 22 - 5.7/6461=9, 1068/3.6=3...(7) HG3 LYS 21 + H ARG 36 OK 21 97 - 21 - 1110/5.0=3, 1068/3.6=3...(8) HG2 ARG 65 + H ARG 36 OK 17 71 - 24 - 4.8/6907=4, ~1120=3...(9) HG3 ARG 65 + H ARG 36 OK 16 68 - 23 - 4.8/6907=4, ~1120=3...(9) HD3 LYS 37 - H ARG 36 poor 10 60 - 16 - 5.7/6461=9, 6490/6457=1 HD2 LYS 80 - H ARG 36 poor 9 71 - 12 - 3.0/6446=2, ~1125=2, 3.5/6451=1 Peak 6446 from nnoeabs.peaks (1.42, 8.25, 121.61 ppm; 4.39 A): 5 out of 8 assignments used, quality = 0.93: * HG LEU 35 + H ARG 36 OK 70 100 - 70 - 3.0/6444=17, 5.2/6439=15...(15) QB ALA 39 + H ARG 36 OK 40 81 - 50 - 1125/3.0=10, ~1124=9...(14) QB ALA 61 + H ARG 36 OK 32 68 - 47 - 9029=15, 2.9/6456=9...(14) HG2 LYS 84 + H ARG 36 OK 22 95 - 23 - 1069/3.6=3, 1079/4.6=3...(10) HG3 LYS 84 + H ARG 36 OK 22 95 - 23 - 1069/3.6=3, 1079/4.6=3...(10) HG2 LYS 80 - H ARG 36 OK 20 78 - 25 - ~1125=4, 3.0/6453=2...(14) HG2 LYS 26 - H ARG 36 OK 13 95 - 13 - 1069/3.6=2, 1087/4.6=2...(6) HG3 LYS 26 - H ARG 36 OK 13 95 - 13 - 1069/3.6=2, 1087/4.6=2...(6) Peak 6447 from nnoeabs.peaks (0.07, 8.25, 121.61 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 35 + H ARG 36 OK 100 100 - 100 - 5.0=100 Peak 6448 from nnoeabs.peaks (0.60, 8.25, 121.61 ppm; 4.97 A): 3 out of 3 assignments used, quality = 1.00: * QD1 LEU 35 + H ARG 36 OK 100 100 - 100 - 5.0=100 QG1 VAL 67 + H ARG 36 OK 71 100 - 71 - 2277=17, 2.1/2271=14...(17) QD1 ILE 38 + H ARG 36 OK 56 78 - 71 - 5.0/6457=23, 7912/5.0=21...(15) Peak 6449 from nnoeabs.peaks (3.75, 8.25, 121.61 ppm; 3.35 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 36 + H ARG 36 OK 100 100 - 100 - 3.0=100 HA LEU 35 + H ARG 36 OK 93 99 - 94 - 3.6=83, 3.0/6442=17...(20) HA ILE 19 - H ARG 36 OK 18 99 - 18 - 1100/5.0=2, 1084/4.6=2...(6) HA VAL 81 - H ARG 36 OK 17 96 - 18 - 1127/3.9=1, 1136/3.9=1...(5) HA ALA 57 - H ARG 36 OK 15 95 - 16 - 6460/4.6=2, 1076/4.6=1...(8) HA GLU 75 - H ARG 36 poor 9 85 - 11 - 8779/5.0=2 Peak 6450 from nnoeabs.peaks (1.83, 8.25, 121.61 ppm; 3.20 A): 5 out of 6 assignments used, quality = 0.90: * HB2 ARG 36 + H ARG 36 OK 75 100 - 75 - 3.9=54, 1.8/1135=13...(11) HB3 GLU 56 + H ARG 36 OK 28 99 - 28 - 1126=5, 1117/3.0=5...(11) HG LEU 29 + H ARG 36 OK 19 92 - 21 - 2.1/6444=5, 892/4.6=4...(6) HB2 LEU 29 + H ARG 36 OK 19 89 - 21 - 1.8/6445=5, 3.1/6444=4...(6) HG2 ARG 63 + H ARG 36 OK 15 95 - 16 - 1117/3.0=3, ~1121=2...(7) HB3 GLU 64 - H ARG 36 lone 4 71 - 6 - Peak 6451 from nnoeabs.peaks (1.92, 8.25, 121.61 ppm; 3.19 A): 6 out of 15 assignments used, quality = 0.91: * HB3 ARG 36 + H ARG 36 OK 75 100 - 75 - 3.9=53, 1.8/6450=16...(10) HB2 GLU 56 + H ARG 36 OK 28 100 - 28 - 1.8/6450=6, 1135=5...(11) HB VAL 67 + H ARG 36 OK 24 71 - 34 - 2.1/2277=8, 2.1/2283=8...(7) HB2 ARG 65 + H ARG 36 OK 15 68 - 22 - 4.3/6907=4, 2.9/6452=3...(11) HB VAL 81 + H ARG 36 OK 11 99 - 11 - 2732/3.0=2, 3.0/6449=2, ~2738=1 HB3 LYS 80 + H ARG 36 OK 10 85 - 12 - 1118/3.0=1, 3.0/6446=1...(4) HB ILE 33 - H ARG 36 poor 9 76 - 12 - 7742/5.0=5, 7739/4.6=2 QE MET 42 - H ARG 36 lone 9 90 - 10 - 7993/4.6=2, 6.2/7988=2 HB VAL 69 - H ARG 36 lone 8 89 - 9 - 4.0/6442=4, 2316/4.6=1 QE MET 59 - H ARG 36 lone 5 97 - 5 - HB2 ARG 25 - H ARG 36 lone 4 100 - 4 - HG3 PRO 11 - H ARG 36 lone 4 76 - 5 - QE MET 82 - H ARG 36 lone 3 100 - 3 - HB2 MET 59 - H ARG 36 lone 3 76 - 4 - HB2 PRO 43 - H ARG 36 lone 2 92 - 3 - Peak 6452 from nnoeabs.peaks (1.54, 8.25, 121.61 ppm; 3.63 A): 2 out of 5 assignments used, quality = 0.94: HG3 ARG 36 + H ARG 36 OK 76 100 - 76 - 4.9=40, 3.0/6450=15...(15) * HG2 ARG 36 + H ARG 36 OK 76 100 - 76 - 4.9=40, 3.0/6450=15...(15) HG3 ARG 65 - H ARG 36 OK 30 90 - 33 - 1119/3.0=4, 4.8/6907=4...(17) HG2 ARG 65 - H ARG 36 OK 29 89 - 33 - 1119/3.0=4, 4.8/6907=4...(16) HD2 LYS 80 - H ARG 36 OK 12 89 - 14 - 1119/3.0=2, 3.0/6446=2...(7) Peak 6453 from nnoeabs.peaks (1.54, 8.25, 121.61 ppm; 3.63 A): 2 out of 5 assignments used, quality = 0.94: * HG3 ARG 36 + H ARG 36 OK 76 100 - 76 - 4.9=40, 3.0/6450=15...(15) HG2 ARG 36 + H ARG 36 OK 76 100 - 76 - 4.9=40, 3.0/6450=15...(15) HG3 ARG 65 - H ARG 36 OK 30 90 - 33 - 1119/3.0=4, 4.8/6907=4...(17) HG2 ARG 65 - H ARG 36 OK 29 89 - 33 - 1119/3.0=4, 4.8/6907=4...(16) HD2 LYS 80 - H ARG 36 OK 12 89 - 14 - 1119/3.0=2, 3.0/6446=2...(7) Peak 6456 from nnoeabs.peaks (7.19, 8.25, 121.61 ppm; 3.31 A): 3 out of 3 assignments used, quality = 0.81: * H LYS 37 + H ARG 36 OK 69 100 - 69 - 4.6=38, 4.6/6457=10...(15) H ALA 61 + H ARG 36 OK 25 87 - 29 - 2.9/9029=8, 1123/3.0=4...(11) QD TYR 60 + H ARG 36 OK 19 85 - 23 - 1123/3.0=4, 7810/3.6=3...(10) Peak 6457 from nnoeabs.peaks (6.76, 8.25, 121.61 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.89: * H ILE 38 + H ARG 36 OK 89 100 - 89 - 1073/3.6=37, 6478/4.6=35...(11) Peak 6458 from nnoeabs.peaks (7.19, 7.19, 118.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 37 + H LYS 37 OK 100 100 - 100 Peak 6459 from nnoeabs.peaks (8.56, 7.19, 118.08 ppm; 5.09 A): 3 out of 3 assignments used, quality = 0.86: * H LEU 35 + H LYS 37 OK 78 100 - 78 - 4.6/6461=27, 4.6/7858=18...(17) H VAL 69 + H LYS 37 OK 24 100 - 24 - 6442/4.6=8, 8629/5.0=3...(9) H ASN 12 + H LYS 37 OK 16 99 - 16 - 6442/4.6=5, 6015/4.6=1...(4) Peak 6460 from nnoeabs.peaks (3.75, 7.19, 118.08 ppm; 3.81 A): 2 out of 7 assignments used, quality = 1.00: HA ARG 36 + H LYS 37 OK 99 99 - 100 - 3.6=100 * HA LEU 35 + H LYS 37 OK 66 100 - 66 - 3.6/6461=22, 1073/4.6=18...(15) HA ALA 57 - H LYS 37 OK 37 100 - 38 - 8349=5, ~1878=4...(17) HA VAL 81 - H LYS 37 OK 19 83 - 22 - 3.0/7855=5, 3.0/6464=2...(8) HA ILE 19 - H LYS 37 OK 17 90 - 19 - 6483/4.6=2, ~6138=2...(7) HA GLU 75 - H LYS 37 OK 11 65 - 17 - 3.0/8770=2, 6483/4.6=2...(5) HA3 GLY 32 - H LYS 37 lone 1 65 - 2 - Peak 6461 from nnoeabs.peaks (8.25, 7.19, 118.08 ppm; 3.23 A): 2 out of 3 assignments used, quality = 0.73: * H ARG 36 + H LYS 37 OK 67 100 - 67 - 4.6=35, 6457/4.6=10...(15) H VAL 67 + H LYS 37 OK 19 100 - 20 - 1115/3.6=4, 6482/4.6=2...(6) H HIS 4 - H LYS 37 lone 3 83 - 3 - Peak 6462 from nnoeabs.peaks (3.75, 7.19, 118.08 ppm; 3.92 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 36 + H LYS 37 OK 100 100 - 100 - 3.6=100 HA LEU 35 + H LYS 37 OK 67 99 - 68 - 3.6/6461=23, 1073/4.6=19...(16) HA ALA 57 - H LYS 37 OK 36 95 - 38 - 8349=5, ~1878=4...(17) HA VAL 81 - H LYS 37 OK 23 96 - 24 - 3.0/7855=5, 3.0/6464=2...(10) HA ILE 19 - H LYS 37 OK 20 99 - 21 - 6483/4.6=3, ~6138=2...(7) HA GLU 75 - H LYS 37 OK 16 85 - 19 - 3.0/8770=2, 6483/4.6=2...(6) Peak 6463 from nnoeabs.peaks (1.83, 7.19, 118.08 ppm; 3.90 A): 5 out of 6 assignments used, quality = 0.93: * HB2 ARG 36 + H LYS 37 OK 83 100 - 83 - 4.6=60, 3.9/6461=20...(10) HB3 GLU 56 + H LYS 37 OK 33 99 - 33 - 1117/3.6=6, 1.8/6464=5...(10) HG2 ARG 63 + H LYS 37 OK 20 95 - 21 - 1117/3.6=4, 4.7/6840=3...(7) HB2 LEU 29 + H LYS 37 OK 16 89 - 17 - 1.8/6474=4, 6450/4.6=3...(4) HG LEU 29 + H LYS 37 OK 14 92 - 15 - 3.0/6474=3, 6450/4.6=3...(4) HB3 GLU 64 - H LYS 37 lone 4 71 - 6 - 1117/3.6=1 Peak 6464 from nnoeabs.peaks (1.92, 7.19, 118.08 ppm; 3.51 A): 6 out of 15 assignments used, quality = 0.89: * HB3 ARG 36 + H LYS 37 OK 73 100 - 73 - 4.6=44, 3.9/6461=17...(8) HB2 GLU 56 + H LYS 37 OK 28 100 - 28 - 1.8/6463=6, 1118/3.6=3...(9) QE MET 42 + H LYS 37 OK 18 90 - 20 - 7993=3, 4.3/7990=3...(6) HB VAL 81 + H LYS 37 OK 15 99 - 15 - 3.9/7855=3, 2732/3.6=2...(5) HB3 LYS 80 + H LYS 37 OK 11 85 - 13 - 4.7/7855=3, 1118/3.6=2 HB VAL 67 + H LYS 37 OK 11 71 - 16 - 4.0/6461=5, 2271/4.6=3...(5) HB2 MET 59 - H LYS 37 poor 9 76 - 12 - 4.6/6802=3, 3.8/6783=3 QE MET 59 - H LYS 37 lone 9 97 - 9 - 3.4/7858=2, 6.2/6783=2 HB2 ARG 65 - H LYS 37 poor 8 68 - 12 - 2.9/6465=2, 2.9/6465=2...(4) HB ILE 33 - H LYS 37 lone 7 76 - 10 - 7735/5.0=1 HB VAL 69 - H LYS 37 lone 7 89 - 7 - 4.0/6459=3 HB2 ARG 25 - H LYS 37 lone 5 100 - 5 - QE MET 82 - H LYS 37 lone 4 100 - 4 - HB2 PRO 43 - H LYS 37 lone 4 92 - 4 - HG3 PRO 11 - H LYS 37 lone 3 76 - 4 - Peak 6465 from nnoeabs.peaks (1.54, 7.19, 118.08 ppm; 4.00 A): 5 out of 5 assignments used, quality = 0.88: HG3 ARG 36 + H LYS 37 OK 56 100 - 57 - 4.9/6461=16, 3.0/6463=15...(8) * HG2 ARG 36 + H LYS 37 OK 56 100 - 57 - 4.9/6461=16, 3.0/6463=15...(8) HG3 ARG 65 + H LYS 37 OK 17 90 - 18 - 1120/3.6=5, 6452/4.6=3...(7) HG2 ARG 65 + H LYS 37 OK 16 89 - 18 - 1119/3.6=4, 6452/4.6=3...(7) HD2 LYS 80 + H LYS 37 OK 10 89 - 11 - 1119/3.6=2, 3.5/6464=2...(5) Peak 6466 from nnoeabs.peaks (1.54, 7.19, 118.08 ppm; 4.00 A): 5 out of 5 assignments used, quality = 0.88: * HG3 ARG 36 + H LYS 37 OK 56 100 - 57 - 4.9/6461=16, 3.0/6463=15...(8) HG2 ARG 36 + H LYS 37 OK 56 100 - 57 - 4.9/6461=16, 3.0/6463=15...(8) HG3 ARG 65 + H LYS 37 OK 17 90 - 18 - 1120/3.6=5, 6452/4.6=3...(7) HG2 ARG 65 + H LYS 37 OK 16 89 - 18 - 1119/3.6=4, 6452/4.6=3...(7) HD2 LYS 80 + H LYS 37 OK 10 89 - 11 - 1119/3.6=2, 3.5/6464=2...(5) Peak 6469 from nnoeabs.peaks (3.94, 7.19, 118.08 ppm; 3.27 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 37 + H LYS 37 OK 100 100 - 100 - 3.0=100 HA LEU 17 - H LYS 37 OK 33 96 - 34 - 1180=6, 3.9/7344=5...(13) HA ARG 16 - H LYS 37 OK 13 99 - 13 - 6485/4.6=1 HA CYS 54 - H LYS 37 OK 11 87 - 12 - 1228/5.0=1, 1217/5.0=1 HA GLU 72 - H LYS 37 OK 10 100 - 10 - 1217/5.0=1, 1228/5.0=1 HA GLU 49 - H LYS 37 lone 8 89 - 9 - 8122/5.0=1 Peak 6470 from nnoeabs.peaks (1.67, 7.19, 118.08 ppm; 2.87 A): 3 out of 10 assignments used, quality = 0.90: * HB2 LYS 37 + H LYS 37 OK 65 100 - 65 - 4.0=37, 4.1/6478=13...(11) HB3 LYS 37 + H LYS 37 OK 65 100 - 65 - 4.0=37, 4.1/6478=13...(11) QB ALA 77 + H LYS 37 OK 19 100 - 19 - 8810/5.0=2, 8823=2...(7) HG12 ILE 22 - H LYS 37 lone 8 99 - 8 - 6487/4.6=2, 2.1/7829=1 HD2 LYS 84 - H LYS 37 lone 7 100 - 7 - HD3 LYS 84 - H LYS 37 lone 7 100 - 7 - HD3 LYS 26 - H LYS 37 lone 6 100 - 6 - HD2 LYS 26 - H LYS 37 lone 6 100 - 6 - HG3 ARG 63 - H LYS 37 lone 5 63 - 9 - 1.8/6463=2, 4.7/6840=2...(4) HB2 LYS 26 - H LYS 37 lone 3 81 - 3 - Peak 6471 from nnoeabs.peaks (1.66, 7.19, 118.08 ppm; 2.75 A): 3 out of 10 assignments used, quality = 0.87: * HB3 LYS 37 + H LYS 37 OK 61 100 - 61 - 4.0=32, 4.1/6478=12...(10) HB2 LYS 37 + H LYS 37 OK 61 100 - 61 - 4.0=32, 4.1/6478=12...(10) QB ALA 77 + H LYS 37 OK 17 100 - 17 - 8810/5.0=2, 8809/5.0=2...(7) HG12 ILE 22 - H LYS 37 lone 7 100 - 7 - 6487/4.6=2 HD3 LYS 84 - H LYS 37 lone 6 100 - 6 - HD2 LYS 84 - H LYS 37 lone 6 100 - 6 - HD3 LYS 26 - H LYS 37 lone 6 100 - 5 - HD2 LYS 26 - H LYS 37 lone 6 100 - 5 - HB2 LYS 51 - H LYS 37 lone 5 60 - 9 - 3.0/8179=2 HB2 LYS 26 - H LYS 37 lone 2 73 - 3 - Peak 6472 from nnoeabs.peaks (1.28, 7.19, 118.08 ppm; 4.25 A): 2 out of 7 assignments used, quality = 0.93: * HG2 LYS 37 + H LYS 37 OK 90 100 - 90 - 5.0=61, 1.8/6473=24...(16) QG2 VAL 78 + H LYS 37 OK 29 100 - 30 - 6488/4.6=5, 1184/3.0=4...(11) HG2 LYS 21 - H LYS 37 OK 21 63 - 34 - 1.8/6474=6, 1231/5.0=3...(17) QG2 THR 30 - H LYS 37 OK 18 100 - 18 - 4.0/7836=3, 1184/3.0=2...(6) HD3 LYS 51 - H LYS 37 OK 15 73 - 20 - 5.3/8179=3, 3.0/7829=3...(7) HD2 LYS 51 - H LYS 37 OK 14 71 - 20 - 5.3/8179=3, 3.0/7829=3...(7) QG2 THR 70 - H LYS 37 lone 8 90 - 9 - 4.0/8663=1 Peak 6473 from nnoeabs.peaks (1.36, 7.19, 118.08 ppm; 3.98 A): 2 out of 3 assignments used, quality = 0.93: * HG3 LYS 37 + H LYS 37 OK 85 100 - 85 - 5.0=50, 1.8/6472=16...(15) HB3 LEU 20 + H LYS 37 OK 53 97 - 55 - 1185/3.0=8, 3.1/7416=7...(21) QB ALA 48 - H LYS 37 poor 9 85 - 10 - 1185/3.0=1, 6489/4.6=1 Peak 6474 from nnoeabs.peaks (1.59, 7.19, 118.08 ppm; 3.53 A): 4 out of 5 assignments used, quality = 0.94: * HD2 LYS 37 + H LYS 37 OK 68 100 - 68 - 5.7=23, 3.0/6473=14...(16) HD3 LYS 37 + H LYS 37 OK 51 76 - 67 - 5.7=23, 3.0/6473=14...(15) HB3 LEU 35 + H LYS 37 OK 50 99 - 50 - 4.6/6461=13, 3.8/6459=9...(16) HG3 LYS 21 + H LYS 37 OK 26 100 - 27 - 6490/4.6=3, 1186/3.0=3...(10) HB3 LEU 29 - H LYS 37 OK 20 99 - 20 - 1.8/6463=3, 6445/4.6=3...(8) Peak 6475 from nnoeabs.peaks (1.61, 7.19, 118.08 ppm; 3.53 A): 4 out of 15 assignments used, quality = 0.94: * HD3 LYS 37 + H LYS 37 OK 67 100 - 67 - 5.7=23, 3.0/6473=14...(15) HD2 LYS 37 + H LYS 37 OK 50 76 - 66 - 5.7=23, 3.0/6473=14...(15) HG LEU 20 + H LYS 37 OK 44 97 - 45 - 3.0/6473=8, 2.1/7416=6...(17) HG12 ILE 38 + H LYS 37 OK 39 99 - 39 - 4.6/6478=17, 2.1/7830=5...(12) HB3 LEU 35 - H LYS 37 OK 27 60 - 45 - 4.6/6461=13, 3.8/6459=9...(11) HG3 LYS 21 - H LYS 37 OK 19 85 - 22 - 1.8/6472=3, 1310/4.6=3...(8) HD2 LYS 21 - H LYS 37 OK 17 90 - 19 - 3.0/6472=2, 6497/4.6=2...(6) HD3 LYS 21 - H LYS 37 OK 17 90 - 19 - 3.0/6472=2, 6497/4.6=2...(6) HB3 LEU 29 - H LYS 37 OK 14 89 - 15 - 1.8/6463=3, 3.0/6463=2 HG LEU 62 - H LYS 37 OK 12 83 - 14 - 5.2/7837=4, 4.9/6840=3...(5) HB2 LYS 51 - H LYS 37 OK 10 73 - 14 - 3.0/8179=3, 3.0/7829=2...(5) HG2 ARG 66 - H LYS 37 lone 8 90 - 8 - 4.8/6461=4, 2237/4.6=2 HG3 ARG 66 - H LYS 37 lone 7 87 - 8 - 4.8/6461=4, 2237/4.6=2 HB3 MET 76 - H LYS 37 lone 6 89 - 6 - 4.4/8826=2 HG3 ARG 31 - H LYS 37 lone 3 98 - 3 - Peak 6478 from nnoeabs.peaks (6.76, 7.19, 118.08 ppm; 3.27 A): 1 out of 1 assignment used, quality = 0.71: * H ILE 38 + H LYS 37 OK 71 100 - 71 - 4.6=35, 6457/4.6=10...(18) Peak 6480 from nnoeabs.peaks (6.76, 6.76, 115.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 38 + H ILE 38 OK 100 100 - 100 Peak 6481 from nnoeabs.peaks (3.75, 6.76, 115.48 ppm; 3.58 A): 3 out of 7 assignments used, quality = 0.93: * HA LEU 35 + H ILE 38 OK 78 100 - 78 - 1073=35, 3.8/7908=16...(16) HA ARG 36 + H ILE 38 OK 56 99 - 57 - 3.6/6478=26, 3.0/6457=17...(13) HA ILE 19 + H ILE 38 OK 27 90 - 30 - 3.2/6498=4, 1293/3.8=4...(10) HA ALA 57 - H ILE 38 OK 22 100 - 22 - 8331/4.1=3, 8331/4.1=3...(9) HA VAL 81 - H ILE 38 OK 20 83 - 24 - 3.0/6501=4, 6504/4.6=3...(12) HA GLU 75 - H ILE 38 OK 17 65 - 26 - 8779/5.0=6, 1293/3.8=3...(7) HA3 GLY 32 - H ILE 38 lone 1 65 - 2 - Peak 6482 from nnoeabs.peaks (8.25, 6.76, 115.48 ppm; 5.07 A): 2 out of 3 assignments used, quality = 0.95: * H ARG 36 + H ILE 38 OK 92 100 - 92 - 6457=50, 3.6/1073=38...(11) H VAL 67 + H ILE 38 OK 35 100 - 35 - 6461/4.6=8, 4.0/6499=6...(10) H HIS 4 - H ILE 38 lone 5 83 - 6 - 6461/4.6=1 Peak 6483 from nnoeabs.peaks (3.75, 6.76, 115.48 ppm; 3.66 A): 3 out of 6 assignments used, quality = 0.94: HA LEU 35 + H ILE 38 OK 78 99 - 79 - 1073=37, 3.8/7908=17...(16) * HA ARG 36 + H ILE 38 OK 59 100 - 59 - 3.6/6478=27, 3.0/6457=17...(13) HA ILE 19 + H ILE 38 OK 31 99 - 32 - 3.2/6498=4, 1293/3.8=4...(11) HA GLU 75 - H ILE 38 OK 25 85 - 30 - 8779/5.0=8, 7889/4.0=4...(8) HA VAL 81 - H ILE 38 OK 24 96 - 25 - 3.0/6501=5, 6504/4.6=3...(12) HA ALA 57 - H ILE 38 OK 21 95 - 22 - 8331/4.1=3, 8331/4.1=3...(9) Peak 6484 from nnoeabs.peaks (7.19, 6.76, 115.48 ppm; 3.57 A): 3 out of 3 assignments used, quality = 0.87: * H LYS 37 + H ILE 38 OK 81 100 - 81 - 6478=50, 4.6/6457=12...(18) H ALA 61 + H ILE 38 OK 19 87 - 21 - 6814/4.6=4, 1180/3.6=3...(10) QD TYR 60 + H ILE 38 OK 13 85 - 16 - 1180/3.6=3, 7810/1073=2...(6) Peak 6485 from nnoeabs.peaks (3.94, 6.76, 115.48 ppm; 4.30 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 37 + H ILE 38 OK 100 100 - 100 - 3.6=100 HA LEU 17 - H ILE 38 OK 37 96 - 39 - 1190=11, 6506/4.6=5...(11) HA ARG 16 - H ILE 38 OK 26 99 - 26 - 6506/4.6=5, 3.0/7875=3...(10) HA CYS 54 - H ILE 38 OK 16 87 - 18 - 8263/3.8=3, 8266/4.0=2...(7) HA GLU 72 - H ILE 38 OK 15 100 - 14 - 6469/4.6=2, 6506/4.6=2...(5) HA GLU 49 - H ILE 38 poor 10 89 - 11 - 6469/4.6=1, 6506/4.6=1 Peak 6486 from nnoeabs.peaks (1.67, 6.76, 115.48 ppm; 3.32 A): 3 out of 10 assignments used, quality = 0.96: HB3 LYS 37 + H ILE 38 OK 76 100 - 76 - 4.1=52, 4.0/6478=19...(10) * HB2 LYS 37 + H ILE 38 OK 76 100 - 76 - 4.1=52, 4.0/6478=19...(10) HG12 ILE 22 + H ILE 38 OK 38 99 - 39 - 1.8/6498=6, 2.1/6496=5...(15) QB ALA 77 - H ILE 38 OK 11 100 - 11 - 8823/4.6=2, 1182/3.6=1 HD2 LYS 84 - H ILE 38 lone 8 100 - 8 - 3.0/7875=1, 3.0/7875=1 HD3 LYS 84 - H ILE 38 lone 8 100 - 8 - 3.0/7875=1, 3.0/7875=1 HD3 LYS 26 - H ILE 38 lone 5 100 - 5 - HD2 LYS 26 - H ILE 38 lone 5 100 - 5 - HB2 LYS 26 - H ILE 38 lone 2 81 - 2 - HG3 ARG 63 - H ILE 38 lone 1 63 - 2 - Peak 6487 from nnoeabs.peaks (1.66, 6.76, 115.48 ppm; 3.07 A): 3 out of 10 assignments used, quality = 0.92: * HB3 LYS 37 + H ILE 38 OK 67 100 - 67 - 4.1=41, 4.0/6478=16...(10) HB2 LYS 37 + H ILE 38 OK 66 100 - 66 - 4.1=41, 4.0/6478=16...(10) HG12 ILE 22 + H ILE 38 OK 33 100 - 33 - 1.8/6498=5, 2.1/6496=4...(14) QB ALA 77 - H ILE 38 lone 9 100 - 9 - 8823/4.6=2, 1182/3.6=1 HB2 LYS 51 - H ILE 38 poor 8 60 - 13 - 3.0/6496=2, 3.0/6496=2, 1215=1 HD3 LYS 84 - H ILE 38 lone 7 100 - 7 - HD2 LYS 84 - H ILE 38 lone 7 100 - 7 - HD3 LYS 26 - H ILE 38 lone 4 100 - 4 - HD2 LYS 26 - H ILE 38 lone 4 100 - 4 - HB2 LYS 26 - H ILE 38 lone 1 73 - 2 - Peak 6488 from nnoeabs.peaks (1.28, 6.76, 115.48 ppm; 5.01 A): 2 out of 7 assignments used, quality = 0.96: * HG2 LYS 37 + H ILE 38 OK 84 100 - 84 - 5.0/6478=32, 1.8/7853=26...(17) QG2 VAL 78 + H ILE 38 OK 76 100 - 76 - 8860/5.0=25, 8858/4.0=20...(18) HG2 LYS 21 - H ILE 38 OK 40 63 - 64 - 1.8/6490=9, 4.0/6494=8...(22) HD3 LYS 51 - H ILE 38 OK 30 73 - 41 - 7878/3.0=6, 7882/4.0=5...(13) HD2 LYS 51 - H ILE 38 OK 29 71 - 40 - 7878/3.0=6, 7882/4.0=5...(12) QG2 THR 30 - H ILE 38 OK 25 100 - 25 - 7878/3.0=3, 7882/4.0=3...(9) QG2 THR 70 - H ILE 38 OK 11 90 - 12 - 6472/4.6=1, 7878/3.0=1...(5) Peak 6489 from nnoeabs.peaks (1.36, 6.76, 115.48 ppm; 5.55 A): 2 out of 3 assignments used, quality = 0.98: * HG3 LYS 37 + H ILE 38 OK 90 100 - 90 - 5.0/6478=38, 7853=36...(14) HB3 LEU 20 + H ILE 38 OK 83 97 - 86 - 3.1/7417=35...(21) QB ALA 48 - H ILE 38 OK 14 85 - 16 - 6473/4.6=2, 1185/3.6=2...(7) Peak 6490 from nnoeabs.peaks (1.59, 6.76, 115.48 ppm; 3.39 A): 5 out of 5 assignments used, quality = 0.93: HB3 LEU 35 + H ILE 38 OK 61 99 - 62 - 3.0/1073=21, 3.1/7908=16...(11) * HD2 LYS 37 + H ILE 38 OK 46 100 - 46 - 5.7/6478=10, 3.5/1204=9...(10) HG3 LYS 21 + H ILE 38 OK 37 100 - 38 - 4.0/6494=4, ~467=4...(19) HD3 LYS 37 + H ILE 38 OK 34 76 - 45 - 5.7/6478=10, 3.5/1204=9...(9) HB3 LEU 29 + H ILE 38 OK 20 99 - 20 - 883/4.6=3, 3.1/6498=3...(7) Peak 6491 from nnoeabs.peaks (1.61, 6.76, 115.48 ppm; 3.39 A): 4 out of 15 assignments used, quality = 0.97: HG12 ILE 38 + H ILE 38 OK 80 99 - 81 - 4.6=39, 1.8/1318=27...(14) HG LEU 20 + H ILE 38 OK 48 97 - 50 - 2.1/7417=12, 1310=10...(17) * HD3 LYS 37 + H ILE 38 OK 48 100 - 48 - 5.7/6478=10, 3.5/1204=9...(13) HB3 LEU 35 + H ILE 38 OK 35 60 - 59 - 3.0/1073=21, 3.1/7908=16...(12) HD2 LYS 37 - H ILE 38 OK 34 76 - 44 - 5.7/6478=10, 3.5/1204=9...(9) HG3 LYS 21 - H ILE 38 OK 31 85 - 37 - 1310=6, 4.0/6494=4...(19) HD2 LYS 21 - H ILE 38 OK 29 90 - 32 - 3.0/1310=4, 500/3.0=3...(15) HD3 LYS 21 - H ILE 38 OK 29 90 - 32 - 3.0/1310=4, 500/3.0=3...(15) HB3 LEU 29 - H ILE 38 OK 16 89 - 18 - 883/4.6=3, 3.1/6498=3...(5) HB2 LYS 51 - H ILE 38 OK 14 73 - 19 - 3.0/6496=3, 3.0/6496=3...(10) HG LEU 62 - H ILE 38 poor 9 83 - 11 - 2.1/7876=2, 2.1/7876=1, ~7879=1 HG2 ARG 66 - H ILE 38 lone 7 90 - 7 - 4.8/6482=3 HG3 ARG 66 - H ILE 38 lone 6 87 - 7 - 4.8/6482=3 HB3 MET 76 - H ILE 38 lone 5 89 - 5 - HG3 ARG 31 - H ILE 38 lone 3 98 - 3 - Peak 6494 from nnoeabs.peaks (3.62, 6.76, 115.48 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: * HA ILE 38 + H ILE 38 OK 100 100 - 100 - 3.0=100 HA LYS 21 - H ILE 38 OK 43 100 - 43 - 7458/5.0=6, 1303/4.0=6...(15) HA ILE 22 - H ILE 38 OK 42 93 - 45 - 3.6/6500=6, 1303/4.0=5...(17) HA2 GLY 47 - H ILE 38 lone 8 78 - 10 - 8091/4.6=1, 1303/4.0=1 HA2 GLY 44 - H ILE 38 lone 6 92 - 6 - Peak 6495 from nnoeabs.peaks (2.11, 6.76, 115.48 ppm; 3.24 A): 5 out of 8 assignments used, quality = 0.95: * HB ILE 38 + H ILE 38 OK 86 100 - 86 - 3.8=60, 3.0/1318=19...(12) HB2 LEU 41 + H ILE 38 OK 40 100 - 40 - 1388/3.0=7, 3.1/7876=4...(15) HB3 GLU 75 + H ILE 38 OK 20 99 - 21 - 1304/4.0=3, 1284/3.0=3...(8) QE MET 27 + H ILE 38 OK 15 97 - 15 - 835/3.8=2, 1284/3.0=2...(7) HB2 MET 27 + H ILE 38 OK 10 83 - 13 - 807/3.8=2, 1291/3.0=2...(6) HB3 MET 82 - H ILE 38 lone 9 90 - 9 - 1291/3.0=1, 1304/4.0=1 HB2 MET 82 - H ILE 38 lone 9 89 - 10 - 1284/3.0=1, 1304/4.0=1 HB3 GLU 13 - H ILE 38 lone 4 83 - 5 - 6509/4.6=1 Peak 6496 from nnoeabs.peaks (0.77, 6.76, 115.48 ppm; 3.64 A): 3 out of 6 assignments used, quality = 0.99: * QG2 ILE 38 + H ILE 38 OK 95 100 - 95 - 4.0=77, 3.1/1318=23...(15) QD2 LEU 20 + H ILE 38 OK 55 100 - 55 - 2.1/7417=15, 2.1/1310=9...(14) QD1 ILE 22 + H ILE 38 OK 49 99 - 49 - 577/3.0=7, 2.1/6487=6...(19) HG3 LYS 51 - H ILE 38 OK 29 100 - 29 - 1285/3.0=4, 1297/3.8=3...(13) HG2 LYS 51 - H ILE 38 OK 29 100 - 29 - 1285/3.0=4, 1297/3.8=3...(13) QD1 LEU 17 - H ILE 38 OK 19 60 - 32 - 7329/7908=4, 3.9/1190=4...(11) Peak 6497 from nnoeabs.peaks (1.62, 6.76, 115.48 ppm; 3.09 A): 5 out of 13 assignments used, quality = 0.95: * HG12 ILE 38 + H ILE 38 OK 72 100 - 72 - 4.6=30, 1.8/1318=21...(13) HG LEU 20 + H ILE 38 OK 42 100 - 42 - 2.1/7417=9, 1310=7...(14) HD3 LYS 37 + H ILE 38 OK 39 99 - 40 - 5.7/6478=8, 3.5/1204=8...(9) HD2 LYS 21 + H ILE 38 OK 27 99 - 27 - 3.0/1310=3, 500/3.0=2...(12) HD3 LYS 21 + H ILE 38 OK 27 99 - 27 - 3.0/1310=3, 500/3.0=2...(12) HG3 LYS 21 - H ILE 38 OK 19 65 - 29 - 1310=4, 4.0/6494=3...(14) HB2 LYS 51 - H ILE 38 OK 14 90 - 15 - 3.0/6496=2, 3.0/6496=2...(7) HG LEU 62 - H ILE 38 lone 9 96 - 9 - 2.1/7876=1, 2.1/7876=1 HB3 LEU 29 - H ILE 38 poor 9 71 - 12 - 3.1/6498=2, 883/4.6=2 HG2 ARG 66 - H ILE 38 lone 6 99 - 6 - 4.8/6482=2 HG3 ARG 66 - H ILE 38 lone 6 97 - 6 - 4.8/6482=2 HB3 MET 76 - H ILE 38 lone 4 98 - 4 - HG3 ARG 31 - H ILE 38 lone 2 100 - 2 - Peak 6498 from nnoeabs.peaks (0.99, 6.76, 115.48 ppm; 3.53 A): 4 out of 7 assignments used, quality = 0.95: * HG13 ILE 38 + H ILE 38 OK 83 100 - 83 - 4.6=44, 2.1/1326=27...(13) HG13 ILE 22 + H ILE 38 OK 40 87 - 46 - 1.8/6487=7, 569/3.0=6...(15) QG2 ILE 19 + H ILE 38 OK 34 99 - 35 - 1307/4.0=4, 1299/3.8=3...(14) QG1 VAL 50 + H ILE 38 OK 31 100 - 31 - 8151/3.6=4, 8177/4.0=3...(12) QD1 LEU 29 - H ILE 38 OK 26 99 - 26 - 7639/5.0=4, 1299/3.8=3...(11) QG1 VAL 81 - H ILE 38 poor 10 60 - 16 - 4.0/6501=4, 3.2/6483=3...(4) QG2 VAL 69 - H ILE 38 poor 9 90 - 10 - 8608/3.8=2 Peak 6499 from nnoeabs.peaks (0.57, 6.76, 115.48 ppm; 3.63 A): 2 out of 3 assignments used, quality = 0.95: * QD1 ILE 38 + H ILE 38 OK 87 100 - 87 - 5.0=38, 2.1/1318=29...(16) QD1 LEU 35 + H ILE 38 OK 59 78 - 75 - 2.1/7908=22, 3.8/1073=20...(17) QG1 VAL 67 - H ILE 38 OK 27 89 - 30 - 1288/3.0=4, 4.0/6482=4...(14) Peak 6500 from nnoeabs.peaks (8.13, 6.76, 115.48 ppm; 3.28 A): 3 out of 4 assignments used, quality = 0.84: * H ALA 39 + H ILE 38 OK 74 100 - 74 - 6507=46, 2.9/7923=13...(13) H HIS 23 + H ILE 38 OK 28 96 - 29 - 1289/3.0=5, 1309/4.0=4...(9) H ALA 15 + H ILE 38 OK 14 97 - 15 - 1301/3.8=2, 1289/3.0=2...(6) H ARG 65 - H ILE 38 lone 3 63 - 5 - Peak 6501 from nnoeabs.peaks (8.39, 6.76, 115.48 ppm; 5.14 A): 3 out of 3 assignments used, quality = 0.92: * H GLU 40 + H ILE 38 OK 85 100 - 85 - 4.6/6507=36, 6521=32...(12) H VAL 81 + H ILE 38 OK 39 97 - 39 - 6516/4.6=9, 7855/4.6=7...(10) H ALA 57 + H ILE 38 OK 16 57 - 28 - 7873/3.0=5, 3.0/6481=5...(8) Peak 6502 from nnoeabs.peaks (8.13, 8.13, 120.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 39 + H ALA 39 OK 100 100 - 100 Peak 6503 from nnoeabs.peaks (3.75, 8.13, 120.89 ppm; 3.73 A): 6 out of 7 assignments used, quality = 0.90: * HA LEU 35 + H ALA 39 OK 55 100 - 55 - 1073/4.6=17, 7809=12...(16) HA ARG 36 + H ALA 39 OK 48 99 - 49 - 1124=17, 3.6/6505=11...(10) HA VAL 81 + H ALA 39 OK 27 83 - 32 - 3.0/6516=7, 1338/2.9=5...(11) HA ILE 19 + H ALA 39 OK 22 90 - 24 - 1293/4.4=3, 7889/4.3=3...(7) HA GLU 75 + H ALA 39 OK 17 65 - 26 - 3.0/6509=4, 7889/4.3=3...(9) HA ALA 57 + H ALA 39 OK 14 100 - 14 - 3.0/6516=2, 6481/4.6=2...(5) HA3 GLY 32 - H ALA 39 lone 1 65 - 2 - Peak 6504 from nnoeabs.peaks (3.75, 8.13, 120.89 ppm; 3.47 A): 6 out of 6 assignments used, quality = 0.88: HA LEU 35 + H ALA 39 OK 48 99 - 49 - 1073/4.6=14, 7809=9...(14) * HA ARG 36 + H ALA 39 OK 43 100 - 43 - 1124=14, 3.6/6505=10...(10) HA VAL 81 + H ALA 39 OK 27 96 - 29 - 3.0/6516=6, 1338/2.9=4...(11) HA ILE 19 + H ALA 39 OK 21 99 - 22 - 7889/4.3=3, 1293/4.4=3...(6) HA GLU 75 + H ALA 39 OK 20 85 - 24 - 3.0/6509=3, 7889/4.3=3...(8) HA ALA 57 + H ALA 39 OK 12 95 - 12 - 3.0/6516=2, 1338/2.9=2...(5) Peak 6505 from nnoeabs.peaks (7.19, 8.13, 120.89 ppm; 5.04 A): 3 out of 3 assignments used, quality = 0.84: * H LYS 37 + H ALA 39 OK 77 100 - 77 - 6478/4.6=36, 3.6/1124=19...(16) H ALA 61 + H ALA 39 OK 20 87 - 23 - 6806/2.9=6, 6484/4.6=6...(5) QD TYR 60 + H ALA 39 OK 12 85 - 14 - 6484/4.6=4, 1123/1124=2...(4) Peak 6506 from nnoeabs.peaks (3.94, 8.13, 120.89 ppm; 4.70 A): 3 out of 6 assignments used, quality = 0.96: * HA LYS 37 + H ALA 39 OK 70 100 - 70 - 3.6/6507=39, 3.0/6505=21...(10) HA ARG 16 + H ALA 39 OK 63 99 - 64 - 3.6/6101=11, 3.0/6086=11...(18) HA LEU 17 + H ALA 39 OK 62 96 - 65 - 3.0/6101=13, ~7920=11...(15) HA GLU 72 - H ALA 39 OK 18 100 - 18 - 6520/4.6=4, 7929/2.9=3...(5) HA CYS 54 - H ALA 39 OK 17 87 - 19 - 8263/4.4=4, 8266/4.3=3...(6) HA GLU 49 - H ALA 39 OK 14 89 - 16 - 7929/2.9=3, 6520/4.6=2...(7) Peak 6507 from nnoeabs.peaks (6.76, 8.13, 120.89 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.72: * H ILE 38 + H ALA 39 OK 72 100 - 72 - 4.6=39, 7923/2.9=14...(13) Peak 6508 from nnoeabs.peaks (3.62, 8.13, 120.89 ppm; 4.40 A): 2 out of 5 assignments used, quality = 1.00: * HA ILE 38 + H ALA 39 OK 100 100 - 100 - 3.6=100 HA ILE 22 + H ALA 39 OK 50 93 - 54 - 539=11, 3.0/551=8...(13) HA LYS 21 - H ALA 39 OK 42 100 - 42 - 1303/4.3=7, 1295/4.4=6...(12) HA2 GLY 47 - H ALA 39 lone 7 78 - 8 - 1303/4.3=1, 1295/4.4=1 HA2 GLY 44 - H ALA 39 lone 6 92 - 7 - 1295/4.4=1, 1303/4.3=1 Peak 6509 from nnoeabs.peaks (2.11, 8.13, 120.89 ppm; 3.48 A): 6 out of 8 assignments used, quality = 0.93: * HB ILE 38 + H ALA 39 OK 79 100 - 79 - 4.4=50, 3.8/6507=22...(14) HB2 LEU 41 + H ALA 39 OK 28 100 - 28 - 1388/3.6=7, 4.0/6535=7...(6) HB3 GLU 75 + H ALA 39 OK 23 99 - 23 - 1304/4.3=3, 3.0/6504=3...(7) HB3 GLU 13 + H ALA 39 OK 19 83 - 22 - ~7928=4, 4.0/6050=3...(10) QE MET 27 + H ALA 39 OK 15 97 - 16 - 7559/2.9=3, 1284/3.6=2...(5) HB3 MET 82 + H ALA 39 OK 10 90 - 11 - 4.7/6517=1, 1291/3.6=1...(4) HB2 MET 82 - H ALA 39 poor 10 89 - 11 - 4.7/6517=1, 1284/3.6=1 HB2 MET 27 - H ALA 39 lone 8 83 - 10 - 807/4.4=2, 1291/3.6=2 Peak 6510 from nnoeabs.peaks (0.77, 8.13, 120.89 ppm; 3.62 A): 3 out of 6 assignments used, quality = 0.96: * QG2 ILE 38 + H ALA 39 OK 84 100 - 84 - 4.3=58, 4.0/6507=23...(14) QD2 LEU 20 + H ALA 39 OK 59 100 - 59 - 2.1/7410=16, ~7420=8...(16) QD1 ILE 22 + H ALA 39 OK 42 99 - 43 - 577/3.6=6, 583=6...(13) QD1 LEU 17 - H ALA 39 OK 25 60 - 41 - ~7942=7, 8967/2.9=6...(13) HG3 LYS 51 - H ALA 39 OK 21 100 - 21 - 1285/3.6=3, 1297/4.4=3...(6) HG2 LYS 51 - H ALA 39 OK 21 100 - 21 - 1285/3.6=3, 1297/4.4=3...(6) Peak 6511 from nnoeabs.peaks (1.62, 8.13, 120.89 ppm; 4.26 A): 3 out of 13 assignments used, quality = 0.94: * HG12 ILE 38 + H ALA 39 OK 75 100 - 75 - 4.6/6507=26, 3.0/1301=18...(15) HG LEU 20 + H ALA 39 OK 69 100 - 69 - 2.1/7410=21, ~7420=12...(17) HD3 LYS 37 + H ALA 39 OK 28 99 - 29 - 5.7/6505=10, 4.8/6506=5...(8) HD2 LYS 21 - H ALA 39 OK 27 99 - 27 - 500/3.6=4, 5.1/6508=4...(9) HD3 LYS 21 - H ALA 39 OK 27 99 - 27 - 500/3.6=4, 5.1/6508=4...(9) HB2 LYS 51 - H ALA 39 OK 18 90 - 20 - 3.0/6510=3, 3.0/6510=3...(6) HG3 LYS 21 - H ALA 39 OK 18 65 - 27 - 4.0/6508=5, 1310/4.6=4...(8) HB3 MET 76 - H ALA 39 OK 12 98 - 12 - 4.0/6195=2, ~7931=1 HG LEU 62 - H ALA 39 OK 12 96 - 12 - 4.9/8486=2, ~7942=2...(4) HB3 LEU 29 - H ALA 39 poor 8 71 - 12 - 3.1/6512=2, 1298/4.4=1...(4) HG2 ARG 66 - H ALA 39 lone 7 99 - 7 - HG3 ARG 66 - H ALA 39 lone 7 97 - 7 - HG3 ARG 31 - H ALA 39 lone 5 100 - 5 - Peak 6512 from nnoeabs.peaks (0.99, 8.13, 120.89 ppm; 4.95 A): 3 out of 7 assignments used, quality = 0.96: * HG13 ILE 38 + H ALA 39 OK 86 100 - 86 - 4.6/6507=34, 3.0/1301=23...(17) HG13 ILE 22 + H ALA 39 OK 56 87 - 65 - 2.1/583=10, 569/3.6=9...(16) QG2 ILE 19 + H ALA 39 OK 44 99 - 45 - 1307/4.3=7, 1299/4.4=6...(15) QG1 VAL 50 - H ALA 39 OK 43 100 - 43 - 8177/4.3=6, 1287/3.6=5...(14) QD1 LEU 29 - H ALA 39 OK 27 99 - 27 - 1299/4.4=5, 1307/4.3=4...(9) QG1 VAL 81 - H ALA 39 OK 22 60 - 37 - 4.0/6516=9, 3.2/6504=7...(12) QG2 VAL 69 - H ALA 39 OK 17 90 - 19 - 8618/2.9=4, 8608/4.4=3...(5) Peak 6513 from nnoeabs.peaks (0.57, 8.13, 120.89 ppm; 5.42 A): 2 out of 3 assignments used, quality = 0.96: * QD1 ILE 38 + H ALA 39 OK 92 100 - 92 - 5.0/6507=36, 3.2/1301=25...(24) QD1 LEU 35 + H ALA 39 OK 57 78 - 73 - 3.8/7809=18, 1288/3.6=17...(17) QG1 VAL 67 - H ALA 39 OK 32 89 - 35 - 6499/4.6=6, 1300/4.4=6...(9) Peak 6514 from nnoeabs.peaks (3.70, 8.13, 120.89 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 39 + H ALA 39 OK 100 100 - 100 - 2.9=100 HD2 PRO 11 - H ALA 39 OK 17 95 - 17 - 1340/2.9=3, ~7934=2...(8) HA GLU 75 - H ALA 39 OK 15 73 - 20 - 3.0/6509=3, 2484/4.4=2...(7) HA2 GLY 58 - H ALA 39 OK 10 100 - 10 - 8365/4.4=2, 6524/4.6=2...(4) Peak 6515 from nnoeabs.peaks (1.44, 8.13, 120.89 ppm; 2.94 A): 1 out of 8 assignments used, quality = 1.00: * QB ALA 39 + H ALA 39 OK 100 100 - 100 - 2.9=100 HB3 ARG 16 - H ALA 39 OK 29 93 - 31 - 1336/2.9=4, 4.3/6101=4...(12) HG LEU 35 - H ALA 39 OK 19 81 - 23 - 4.3/7809=4, 7883/4.3=3...(9) HG3 LYS 80 - H ALA 39 lone 9 97 - 9 - 6525/4.6=2, 1336/2.9=1 HG2 LYS 84 - H ALA 39 lone 6 99 - 6 - HG3 LYS 84 - H ALA 39 lone 6 99 - 6 - QB ALA 79 - H ALA 39 lone 4 60 - 6 - 1339=1 QB ALA 45 - H ALA 39 lone 4 76 - 5 - 8062/2.9=2 Peak 6516 from nnoeabs.peaks (8.39, 8.13, 120.89 ppm; 3.61 A): 2 out of 3 assignments used, quality = 0.76: * H GLU 40 + H ALA 39 OK 68 100 - 68 - 4.6=47, 6525/2.9=15...(9) H VAL 81 + H ALA 39 OK 25 97 - 25 - 1342/2.9=5, 1337/2.9=5...(9) H ALA 57 - H ALA 39 poor 6 57 - 11 - 3.0/6503=2, 7873/3.6=2...(5) Peak 6517 from nnoeabs.peaks (7.48, 8.13, 120.89 ppm; 5.58 A): 4 out of 4 assignments used, quality = 0.95: * H LEU 41 + H ALA 39 OK 82 100 - 83 - 4.6/6516=27, 6535=26...(14) H PHE 74 + H ALA 39 OK 42 99 - 42 - 7864/4.3=11, 1290/3.6=10...(6) H HIS 68 + H ALA 39 OK 32 89 - 36 - 7917/2.9=7, 1290/3.6=6...(7) H GLN 83 + H ALA 39 OK 26 76 - 35 - 7921/2.9=6, 7917/2.9=6...(9) Peak 6518 from nnoeabs.peaks (8.39, 8.39, 120.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 40 + H GLU 40 OK 100 100 - 100 Peak 6519 from nnoeabs.peaks (3.75, 8.39, 120.19 ppm; 4.48 A): 6 out of 6 assignments used, quality = 0.89: * HA ARG 36 + H GLU 40 OK 50 100 - 50 - 3.6/7855=14, 1124/4.6=12...(8) HA VAL 81 + H GLU 40 OK 41 96 - 43 - 2724=7, 3.6/7158=6...(9) HA LEU 35 + H GLU 40 OK 34 99 - 34 - 7809/4.6=11, 1073/6521=9...(7) HA ALA 57 + H GLU 40 OK 21 95 - 22 - 4.8/6526=4, ~6747=3...(9) HA ILE 19 + H GLU 40 OK 17 99 - 17 - 6504/4.6=3, 1338/3.6=3...(5) HA GLU 75 + H GLU 40 OK 12 85 - 14 - 6504/4.6=3, 1338/3.6=3 Peak 6520 from nnoeabs.peaks (3.94, 8.39, 120.19 ppm; 4.13 A): 4 out of 6 assignments used, quality = 0.94: * HA LYS 37 + H GLU 40 OK 64 100 - 64 - 3.6/6521=15, 1191=14...(16) HA LEU 17 + H GLU 40 OK 53 96 - 55 - 1191=11, 3.9/7960=8...(19) HA ARG 16 + H GLU 40 OK 43 99 - 44 - 7929/3.6=7, 7927/3.6=6...(11) HA GLU 72 + H GLU 40 OK 36 100 - 36 - 1358/4.0=7, 1350/4.0=6...(11) HA CYS 54 - H GLU 40 OK 20 87 - 23 - 4.7/6530=3, 1358/4.0=2...(10) HA GLU 49 - H GLU 40 OK 19 89 - 21 - 1350/4.0=3, 7950/4.9=3...(8) Peak 6521 from nnoeabs.peaks (6.76, 8.39, 120.19 ppm; 5.94 A): 1 out of 1 assignment used, quality = 0.90: * H ILE 38 + H GLU 40 OK 90 100 - 90 - 6507/4.6=43, 7923/3.6=38...(13) Peak 6523 from nnoeabs.peaks (8.13, 8.39, 120.19 ppm; 3.59 A): 3 out of 4 assignments used, quality = 0.76: * H ALA 39 + H GLU 40 OK 67 100 - 67 - 4.6=46, 2.9/6525=14...(9) H ALA 15 + H GLU 40 OK 17 97 - 18 - 1339/3.6=3, 6072/3.0=3...(7) H HIS 23 + H GLU 40 OK 13 96 - 14 - 6535/4.6=3, 6221/3.0=3...(5) H ARG 65 - H GLU 40 poor 7 63 - 11 - 4.9/7958=2, 4.9/7958=2...(5) Peak 6524 from nnoeabs.peaks (3.70, 8.39, 120.19 ppm; 4.54 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 39 + H GLU 40 OK 100 100 - 100 - 3.6=100 HA2 GLY 58 - H GLU 40 OK 18 100 - 18 - ~6760=3, 6536/4.6=3...(8) HD2 PRO 11 - H GLU 40 OK 13 95 - 14 - 1340/3.6=4, 6514/4.6=3...(4) HA GLU 75 - H GLU 40 OK 11 73 - 15 - 6536/4.6=4, 6514/4.6=3 Peak 6525 from nnoeabs.peaks (1.44, 8.39, 120.19 ppm; 3.47 A): 1 out of 8 assignments used, quality = 0.95: * QB ALA 39 + H GLU 40 OK 95 100 - 95 - 3.6=92, 2.9/6516=18...(8) HG3 LYS 80 - H GLU 40 OK 29 97 - 30 - 3.0/2645=5, 3.0/2657=4...(10) HB3 ARG 16 - H GLU 40 OK 26 93 - 28 - 1336/3.6=5, 3.0/6520=4...(8) QB ALA 79 - H GLU 40 OK 11 60 - 18 - 3.6/7131=5, 2.9/7113=3...(5) HG LEU 35 - H GLU 40 poor 9 81 - 12 - 4.3/6519=3, 6515/4.6=2...(5) HG2 LYS 84 - H GLU 40 lone 8 99 - 8 - HG3 LYS 84 - H GLU 40 lone 8 99 - 8 - QB ALA 45 - H GLU 40 lone 6 76 - 8 - 8062/3.6=2 Peak 6526 from nnoeabs.peaks (3.87, 8.39, 120.19 ppm; 3.63 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 40 + H GLU 40 OK 100 100 - 100 - 3.0=100 HA GLU 56 - H GLU 40 OK 33 98 - 34 - 1343=4, 1360/4.0=4...(14) HA LEU 20 - H GLU 40 OK 18 85 - 21 - 3.8/7960=7, 383/4.6=3...(10) HA GLU 14 - H GLU 40 OK 12 78 - 15 - 3.6/6523=4, 1343=2...(4) HA ARG 65 - H GLU 40 OK 11 65 - 17 - 3.9/7958=2, 3.9/7958=2...(9) HA VAL 67 - H GLU 40 OK 10 78 - 13 - 3.6/6531=3, 2270/4.6=2...(4) HA2 GLY 52 - H GLU 40 lone 9 100 - 8 - Peak 6527 from nnoeabs.peaks (2.20, 8.39, 120.19 ppm; 3.17 A): 4 out of 8 assignments used, quality = 0.93: * HB2 GLU 40 + H GLU 40 OK 75 100 - 75 - 4.0=49, 3.0/6530=19...(10) HG2 GLU 40 + H GLU 40 OK 64 100 - 64 - 4.9=26, 1.8/6530=25...(7) HB2 ARG 16 + H GLU 40 OK 15 83 - 18 - 1.8/6525=4, 7937/3.6=4...(5) HG2 GLU 72 + H GLU 40 OK 14 99 - 14 - 2423/4.0=3, 3.9/6520=2...(6) HB VAL 78 - H GLU 40 lone 6 71 - 9 - 4.4/7113=2, 3.0/2590=2...(4) HG2 GLU 49 - H GLU 40 lone 6 100 - 6 - 4.0/6520=1 HB VAL 50 - H GLU 40 lone 6 87 - 7 - 7937/3.6=1, 3.0/2590=1 HG2 GLN 71 - H GLU 40 lone 1 60 - 2 - Peak 6528 from nnoeabs.peaks (2.04, 8.39, 120.19 ppm; 3.59 A): 2 out of 10 assignments used, quality = 0.93: * HB3 GLU 40 + H GLU 40 OK 89 100 - 89 - 4.0=71, 3.0/6530=24...(9) HB2 LYS 80 + H GLU 40 OK 37 98 - 38 - 2645=7, 1.8/2657=6...(13) HG3 GLU 56 - H GLU 40 OK 27 100 - 27 - 1865/3.0=4, 3.9/6526=4...(10) HB2 GLU 72 - H GLU 40 OK 21 97 - 22 - 1354/4.0=4, 2.9/6520=4...(7) HG LEU 41 - H GLU 40 OK 19 100 - 19 - 5.3/6537=9, 1354/4.0=2...(6) HB3 ARG 65 - H GLU 40 OK 15 81 - 19 - 2.9/7958=2, 2.9/7958=2...(10) HB3 MET 27 - H GLU 40 lone 7 98 - 7 - 6540/4.6=2 HB3 LYS 26 - H GLU 40 lone 6 97 - 6 - HB3 ARG 25 - H GLU 40 lone 4 100 - 4 - HG2 PRO 43 - H GLU 40 lone 4 73 - 6 - 6546/4.6=1 Peak 6529 from nnoeabs.peaks (2.20, 8.39, 120.19 ppm; 3.17 A): 4 out of 8 assignments used, quality = 0.93: HB2 GLU 40 + H GLU 40 OK 75 100 - 75 - 4.0=49, 3.0/6530=19...(10) * HG2 GLU 40 + H GLU 40 OK 64 100 - 64 - 4.9=26, 1.8/6530=25...(7) HB2 ARG 16 + H GLU 40 OK 15 83 - 18 - 1.8/6525=4, 7937/3.6=4...(5) HG2 GLU 72 + H GLU 40 OK 14 99 - 14 - 2423/4.0=3, 3.9/6520=2...(6) HB VAL 78 - H GLU 40 lone 6 71 - 9 - 4.4/7113=2, 3.0/2590=2...(4) HG2 GLU 49 - H GLU 40 lone 6 100 - 6 - 4.0/6520=1 HB VAL 50 - H GLU 40 lone 6 87 - 7 - 7937/3.6=1, 3.0/2590=1 HG2 GLN 71 - H GLU 40 lone 1 60 - 2 - Peak 6530 from nnoeabs.peaks (2.42, 8.39, 120.19 ppm; 3.51 A): 2 out of 2 assignments used, quality = 0.79: * HG3 GLU 40 + H GLU 40 OK 75 100 - 75 - 4.9=36, 1.8/1366=20...(10) HG CYS 54 + H GLU 40 OK 13 89 - 14 - 1364/4.0=3, 1348/3.0=3...(6) Peak 6531 from nnoeabs.peaks (7.48, 8.39, 120.19 ppm; 3.60 A): 4 out of 4 assignments used, quality = 0.86: * H LEU 41 + H GLU 40 OK 76 100 - 76 - 4.6=48, 4.9/6530=13...(10) H PHE 74 + H GLU 40 OK 20 99 - 20 - 1365/4.0=3, 1357/4.0=3...(8) H HIS 68 + H GLU 40 OK 16 89 - 17 - 6924/3.0=2, 7917/3.6=2...(9) H GLN 83 + H GLU 40 OK 13 76 - 17 - 4.6/7158=3, 7921/3.6=2...(7) Peak 6532 from nnoeabs.peaks (7.48, 7.48, 117.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 41 + H LEU 41 OK 100 100 - 100 Peak 6533 from nnoeabs.peaks (3.94, 7.48, 117.62 ppm; 5.02 A): 4 out of 6 assignments used, quality = 0.93: * HA LYS 37 + H LEU 41 OK 57 100 - 57 - 4.9/6534=15, 7854=13...(13) HA GLU 72 + H LEU 41 OK 54 100 - 54 - 3.0/7001=9, 1358/4.6=9...(15) HA ARG 16 + H LEU 41 OK 45 99 - 45 - 1350/4.6=6, 7949/4.9=6...(15) HA LEU 17 + H LEU 41 OK 39 96 - 41 - 1191/4.6=7, 7854=7...(12) HA CYS 54 - H LEU 41 OK 24 87 - 27 - 4.7/6542=5, 8262/4.9=3...(9) HA GLU 49 - H LEU 41 OK 23 89 - 26 - 1350/4.6=4, 7950/4.9=4...(7) Peak 6534 from nnoeabs.peaks (3.62, 7.48, 117.62 ppm; 3.93 A): 4 out of 5 assignments used, quality = 0.83: * HA ILE 38 + H LEU 41 OK 67 100 - 67 - 1290=19, 3.6/6535=10...(15) HA ILE 22 + H LEU 41 OK 29 93 - 31 - 1397/4.0=5, 1388/4.0=5...(10) HA LYS 21 + H LEU 41 OK 20 100 - 20 - 1388/4.0=4, 1397/4.0=3...(6) HA2 GLY 47 + H LEU 41 OK 12 78 - 15 - 7977/4.8=4, 8092/4.8=3...(5) HA2 GLY 44 - H LEU 41 lone 8 92 - 8 - 1388/4.0=1, 1397/4.0=1...(4) Peak 6535 from nnoeabs.peaks (8.13, 7.48, 117.62 ppm; 4.86 A): 4 out of 4 assignments used, quality = 0.87: * H ALA 39 + H LEU 41 OK 73 100 - 73 - 6516/4.6=22, 3.6/6534=18...(12) H HIS 23 + H LEU 41 OK 29 96 - 31 - 3.6/6534=8, 6221/3.6=4...(8) H ALA 15 + H LEU 41 OK 23 97 - 24 - 6523/4.6=5, 6072/3.6=4...(6) H ARG 65 + H LEU 41 OK 14 63 - 23 - 8538/4.0=3, 4.0/1406=3...(8) Peak 6536 from nnoeabs.peaks (3.70, 7.48, 117.62 ppm; 5.15 A): 4 out of 4 assignments used, quality = 0.86: * HA ALA 39 + H LEU 41 OK 72 100 - 72 - 3.6/6537=28, 2.9/6535=19...(9) HA GLU 75 + H LEU 41 OK 29 73 - 40 - 3.0/7037=9, 7978/4.8=5...(11) HA2 GLY 58 + H LEU 41 OK 19 100 - 19 - 8000/4.6=5, 6524/4.6=4...(4) HD2 PRO 11 + H LEU 41 OK 16 95 - 16 - 8000/4.6=6, 6524/4.6=3...(5) Peak 6537 from nnoeabs.peaks (8.39, 7.48, 117.62 ppm; 3.49 A): 2 out of 3 assignments used, quality = 0.81: * H GLU 40 + H LEU 41 OK 72 100 - 72 - 4.6=44, 6530/4.9=12...(10) H VAL 81 + H LEU 41 OK 32 97 - 33 - 1359/4.6=4, 1351/4.6=4...(12) H ALA 57 - H LEU 41 poor 8 57 - 14 - 3.6/6538=3, 2.9/8354=2...(5) Peak 6538 from nnoeabs.peaks (3.87, 7.48, 117.62 ppm; 4.34 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 40 + H LEU 41 OK 100 100 - 100 - 3.6=100 HA GLU 56 - H LEU 41 OK 33 98 - 34 - 1360/4.6=5, 1352/4.6=5...(11) HA VAL 67 - H LEU 41 OK 21 78 - 26 - 2270=4, 3.0/6921=4...(11) HA LEU 20 - H LEU 41 OK 16 85 - 19 - 3.8/7963=3, 6526/4.6=2...(8) HA ARG 65 - H LEU 41 OK 15 65 - 23 - 3.0/1406=3, 8537/4.8=3...(11) HA GLU 14 - H LEU 41 OK 12 78 - 15 - 3.6/6535=4, 1349=2...(7) HA2 GLY 52 - H LEU 41 lone 8 100 - 8 - 6526/4.6=1, 1360/4.6=1 Peak 6539 from nnoeabs.peaks (2.20, 7.48, 117.62 ppm; 3.82 A): 2 out of 8 assignments used, quality = 0.93: * HB2 GLU 40 + H LEU 41 OK 75 100 - 75 - 4.6=56, 3.0/6542=17...(6) HG2 GLU 40 + H LEU 41 OK 73 100 - 73 - 4.9=46, 1.8/6542=21...(7) HG2 GLU 72 - H LEU 41 OK 21 99 - 22 - 2423/4.6=4, 3.9/6533=4...(7) HB VAL 78 - H LEU 41 OK 20 71 - 28 - 2.1/8844=8, 2.1/6548=6...(5) HB2 ARG 16 - H LEU 41 OK 17 83 - 20 - 1.8/7965=4, 3.0/6533=4...(8) HB VAL 50 - H LEU 41 lone 8 87 - 10 - ~7983=2 HG2 GLU 49 - H LEU 41 lone 8 100 - 8 - 4.0/6533=2 HG2 GLN 71 - H LEU 41 lone 5 60 - 9 - 3.9/2358=3, 7984/4.8=1 Peak 6540 from nnoeabs.peaks (2.04, 7.48, 117.62 ppm; 3.08 A): 4 out of 10 assignments used, quality = 0.90: HG LEU 41 + H LEU 41 OK 64 100 - 64 - 5.3=20, 2.1/1414=11...(12) * HB3 GLU 40 + H LEU 41 OK 57 100 - 57 - 4.6=30, 3.0/6542=10...(9) HB2 LYS 80 + H LEU 41 OK 24 98 - 24 - 4.7/6537=3, 2645/4.6=3...(13) HB2 GLU 72 + H LEU 41 OK 20 97 - 20 - 4.0/7001=3, 1354/4.6=2...(10) HB3 MET 27 - H LEU 41 OK 19 98 - 19 - 815/4.0=3, 1.8/6544=3...(8) HG2 PRO 43 - H LEU 41 OK 17 73 - 23 - ~7983=7, ~8051=5...(7) HG3 GLU 56 - H LEU 41 OK 14 100 - 14 - 1865/3.6=3, 3.9/6538=2...(5) HB3 ARG 65 - H LEU 41 OK 12 81 - 14 - 1406=2, 3.0/6538=1...(6) HB3 ARG 25 - H LEU 41 lone 5 100 - 5 - HB3 LYS 26 - H LEU 41 lone 5 97 - 5 - Peak 6541 from nnoeabs.peaks (2.20, 7.48, 117.62 ppm; 3.82 A): 2 out of 8 assignments used, quality = 0.93: HB2 GLU 40 + H LEU 41 OK 75 100 - 75 - 4.6=56, 3.0/6542=17...(6) * HG2 GLU 40 + H LEU 41 OK 73 100 - 73 - 4.9=46, 1.8/6542=21...(7) HG2 GLU 72 - H LEU 41 OK 21 99 - 22 - 2423/4.6=4, 3.9/6533=4...(7) HB VAL 78 - H LEU 41 OK 20 71 - 28 - 2.1/8844=8, 2.1/6548=6...(5) HB2 ARG 16 - H LEU 41 OK 17 83 - 20 - 1.8/7965=4, 3.0/6533=4...(8) HB VAL 50 - H LEU 41 lone 8 87 - 10 - ~7983=2 HG2 GLU 49 - H LEU 41 lone 8 100 - 8 - 4.0/6533=2 HG2 GLN 71 - H LEU 41 lone 5 60 - 9 - 3.9/2358=3, 7984/4.8=1 Peak 6542 from nnoeabs.peaks (2.42, 7.48, 117.62 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.95: * HG3 GLU 40 + H LEU 41 OK 95 100 - 95 - 4.9=86, 6530/4.6=26...(10) HG CYS 54 - H LEU 41 OK 22 89 - 24 - 1364/4.6=5, 1348/3.6=5...(7) Peak 6543 from nnoeabs.peaks (4.23, 7.48, 117.62 ppm; 3.59 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 41 + H LEU 41 OK 100 100 - 100 - 2.9=100 HA GLN 83 - H LEU 41 OK 29 87 - 33 - 1399/4.0=5, 1390/4.0=5...(10) HA ALA 77 - H LEU 41 lone 6 60 - 10 - 1423/4.8=1, 8828/4.6=1 HA SER 86 - H LEU 41 lone 4 76 - 4 - Peak 6544 from nnoeabs.peaks (2.11, 7.48, 117.62 ppm; 3.11 A): 7 out of 10 assignments used, quality = 0.92: * HB2 LEU 41 + H LEU 41 OK 74 100 - 74 - 4.0=47, 1.8/1398=13...(12) HB ILE 38 + H LEU 41 OK 33 100 - 33 - 3.0/6534=9, 4.4/6535=5...(9) HB2 MET 27 + H LEU 41 OK 17 92 - 18 - 1.8/6540=3, 807/4.0=3...(8) HB3 GLU 75 + H LEU 41 OK 16 100 - 16 - 4.0/7037=3, 3.0/6536=2...(7) HB3 MET 82 + H LEU 41 OK 16 97 - 16 - 1382/2.9=2, 1400/4.0=2...(9) QE MET 27 + H LEU 41 OK 13 90 - 14 - 835/4.0=2, 836/5.3=1...(5) HB2 MET 82 + H LEU 41 OK 12 78 - 15 - 1382/2.9=2, 4.0/7169=1...(9) HG2 ARG 16 - H LEU 41 lone 7 68 - 10 - 3.0/7965=2, 4.0/6533=2 HB3 MET 59 - H LEU 41 lone 3 60 - 5 - 1915/3.6=2 HB3 GLU 13 - H LEU 41 lone 2 71 - 3 - Peak 6545 from nnoeabs.peaks (1.74, 7.48, 117.62 ppm; 3.47 A): 3 out of 6 assignments used, quality = 0.95: * HB3 LEU 41 + H LEU 41 OK 86 100 - 86 - 4.0=65, 1.8/1389=18...(12) HB2 LEU 62 + H LEU 41 OK 40 100 - 40 - 1383/2.9=6, 1392/4.0=5...(15) HB3 LEU 62 + H LEU 41 OK 40 100 - 40 - 1383/2.9=6, 1392/4.0=5...(15) HB ILE 22 - H LEU 41 OK 20 96 - 21 - 3.0/6534=5, 4.4/6535=3...(9) HB2 MET 42 - H LEU 41 OK 16 60 - 28 - 3.8/6549=17, 3.0/7967=3...(6) HB2 MET 76 - H LEU 41 lone 5 68 - 7 - 4.0/7054=2 Peak 6546 from nnoeabs.peaks (2.04, 7.48, 117.62 ppm; 3.08 A): 4 out of 10 assignments used, quality = 0.91: * HG LEU 41 + H LEU 41 OK 64 100 - 64 - 5.3=20, 2.1/1414=11...(12) HB3 GLU 40 + H LEU 41 OK 56 100 - 57 - 4.6=30, 3.0/6542=10...(9) HB2 LYS 80 + H LEU 41 OK 24 99 - 25 - 4.7/6537=3, 2645/4.6=3...(13) HB2 GLU 72 + H LEU 41 OK 20 98 - 20 - 4.0/7001=3, 1354/4.6=2...(10) HB3 MET 27 - H LEU 41 OK 18 97 - 19 - 815/4.0=3, 1.8/6544=3...(8) HG2 PRO 43 - H LEU 41 OK 18 78 - 23 - ~7983=7, ~8051=5...(7) HG3 GLU 56 - H LEU 41 OK 14 100 - 14 - 1865/3.6=3, 3.9/6538=2...(5) HB3 ARG 65 - H LEU 41 OK 12 85 - 14 - 1406=2, 3.0/6538=1...(6) HB3 ARG 25 - H LEU 41 lone 5 99 - 5 - HB3 LYS 26 - H LEU 41 lone 5 98 - 5 - Peak 6547 from nnoeabs.peaks (0.87, 7.48, 117.62 ppm; 3.56 A): 3 out of 6 assignments used, quality = 0.95: * QD2 LEU 41 + H LEU 41 OK 82 100 - 82 - 4.8=41, 1415/2.9=25...(13) QD1 LEU 41 + H LEU 41 OK 52 65 - 80 - 4.8=41, 2.1/1414=15...(12) QD2 LEU 62 + H LEU 41 OK 41 100 - 41 - 1385/2.9=7, 3.1/6545=5...(14) QD1 LEU 62 - H LEU 41 OK 32 87 - 37 - 1385/2.9=6, 3.1/6545=5...(13) QD1 ILE 19 - H LEU 41 poor 9 85 - 10 - 4.1/7377=1 QD2 LEU 17 - H LEU 41 poor 8 76 - 11 - 7962/3.6=4, 3.9/7854=2 Peak 6548 from nnoeabs.peaks (0.90, 7.48, 117.62 ppm; 3.33 A): 5 out of 6 assignments used, quality = 0.95: * QD1 LEU 41 + H LEU 41 OK 76 100 - 76 - 4.8=34, 2.1/1414=13...(13) QD2 LEU 41 + H LEU 41 OK 48 65 - 73 - 4.8=34, 1415/2.9=14...(11) QD1 LEU 62 + H LEU 41 OK 34 98 - 34 - 1386/2.9=6, 3.1/6545=5...(13) QG1 VAL 78 + H LEU 41 OK 32 97 - 34 - 8861/4.0=7, 2.1/8844=5...(9) QD1 ILE 19 + H LEU 41 OK 10 99 - 10 - 4.1/7377=1 QD1 ILE 33 - H LEU 41 lone 7 97 - 7 - Peak 6549 from nnoeabs.peaks (7.00, 7.48, 117.62 ppm; 3.45 A): 2 out of 2 assignments used, quality = 0.73: * H MET 42 + H LEU 41 OK 67 100 - 67 - 4.6=42, 4.6/1389=8...(12) HD22 ASN 34 + H LEU 41 OK 19 100 - 19 - 1387/2.9=4, 1396/4.0=3...(6) Peak 6550 from nnoeabs.peaks (7.00, 7.00, 114.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 42 + H MET 42 OK 100 100 - 100 Peak 6551 from nnoeabs.peaks (7.48, 7.00, 114.95 ppm; 3.31 A): 4 out of 4 assignments used, quality = 0.76: * H LEU 41 + H MET 42 OK 62 100 - 63 - 4.6=37, 1389/4.6=7...(12) H HIS 68 + H MET 42 OK 18 89 - 20 - 4.6/7988=6, 3.6/7999=3...(7) H GLN 83 + H MET 42 OK 14 76 - 19 - 1380/3.6=3, 3.0/6552=3...(6) H PHE 74 + H MET 42 OK 11 99 - 11 - 1380/3.6=2, 1389/4.6=2 Peak 6552 from nnoeabs.peaks (4.23, 7.00, 114.95 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 41 + H MET 42 OK 100 100 - 100 - 3.6=100 HA GLN 83 - H MET 42 OK 23 87 - 27 - 1399/4.6=6, 1390/4.6=6...(7) HA ALA 77 - H MET 42 poor 8 60 - 13 - 8052/4.8=5, 1390/4.6=1...(5) HA SER 86 - H MET 42 lone 4 76 - 5 - Peak 6553 from nnoeabs.peaks (2.11, 7.00, 114.95 ppm; 4.13 A): 3 out of 10 assignments used, quality = 0.93: * HB2 LEU 41 + H MET 42 OK 88 100 - 88 - 4.6=71, 4.0/6549=22...(9) HB3 MET 82 + H MET 42 OK 28 97 - 29 - ~8922=12, 4.7/6551=3...(8) HB2 MET 82 + H MET 42 OK 22 78 - 28 - ~8922=12, 4.7/6551=3...(7) HB ILE 38 - H MET 42 OK 18 100 - 18 - 1382/3.6=5, 6544/4.6=4...(4) HB2 MET 27 - H MET 42 OK 16 92 - 18 - 807/4.6=4, 1382/3.6=4...(5) QE MET 27 - H MET 42 OK 12 90 - 14 - 835/4.6=3, 1382/3.6=2...(6) HB3 GLU 75 - H MET 42 OK 12 100 - 12 - 3.0/8000=3, 6544/4.6=2...(4) HG2 ARG 16 - H MET 42 lone 6 68 - 9 - 3.0/8009=4 HB3 MET 59 - H MET 42 lone 5 60 - 8 - 1.8/6563=2 HB3 GLU 13 - H MET 42 lone 4 71 - 5 - Peak 6554 from nnoeabs.peaks (1.74, 7.00, 114.95 ppm; 3.61 A): 4 out of 6 assignments used, quality = 0.93: * HB3 LEU 41 + H MET 42 OK 72 100 - 72 - 4.6=47, 4.0/6549=17...(10) HB2 MET 42 + H MET 42 OK 56 60 - 94 - 3.8=84, 1.8/6561=18...(12) HB3 LEU 62 + H MET 42 OK 22 100 - 23 - 1383/3.6=5, 1392/4.6=4...(5) HB2 LEU 62 + H MET 42 OK 22 100 - 22 - 1383/3.6=5, 1392/4.6=4...(5) HB ILE 22 - H MET 42 poor 10 96 - 10 - 1383/3.6=2, 1392/4.6=2 HB2 MET 76 - H MET 42 poor 8 68 - 12 - 3.0/1451=2, 2535/4.9=2...(6) Peak 6555 from nnoeabs.peaks (2.04, 7.00, 114.95 ppm; 4.57 A): 4 out of 10 assignments used, quality = 0.95: * HG LEU 41 + H MET 42 OK 67 100 - 67 - 5.3/6549=19, 3.0/6554=15...(9) HB3 GLU 40 + H MET 42 OK 53 100 - 53 - 4.6/6549=23, 4.0/7926=16...(6) HG2 PRO 43 + H MET 42 OK 50 78 - 64 - 2.3/8012=41, 2.3/8011=22...(9) HB2 LYS 80 + H MET 42 OK 33 99 - 34 - 4.7/7989=6, 2634/3.6=4...(13) HG3 GLU 56 - H MET 42 OK 32 100 - 32 - 3.9/7999=5, 1.8/1444=5...(12) HB3 MET 27 - H MET 42 OK 23 97 - 24 - 815/4.6=6, 1384/3.6=4...(6) HB3 ARG 65 - H MET 42 OK 14 85 - 16 - 1407/3.6=2, 1406/4.6=2...(7) HB3 ARG 25 - H MET 42 OK 11 99 - 11 - 1479/4.8=1, 1.8/6563=1 HB2 GLU 72 - H MET 42 OK 11 98 - 11 - 6546/4.6=3, 1384/3.6=2...(4) HB3 LYS 26 - H MET 42 lone 8 98 - 8 - Peak 6556 from nnoeabs.peaks (0.87, 7.00, 114.95 ppm; 4.85 A): 4 out of 6 assignments used, quality = 0.95: * QD2 LEU 41 + H MET 42 OK 79 100 - 79 - 1415/3.6=32, 4.8/6549=24...(11) QD1 LEU 41 + H MET 42 OK 46 65 - 71 - 4.8/6549=24, 3.1/6553=16...(11) QD2 LEU 62 + H MET 42 OK 37 100 - 37 - 1385/3.6=9, 1394/4.6=7...(7) QD1 LEU 62 + H MET 42 OK 30 87 - 35 - 8477/3.6=8, 1394/4.6=5...(8) QD2 LEU 17 - H MET 42 OK 12 76 - 15 - 7332/4.9=4, 7332/3.8=2...(6) QD1 ILE 19 - H MET 42 lone 8 85 - 10 - 1394/4.6=1, 6547/4.6=1 Peak 6557 from nnoeabs.peaks (0.90, 7.00, 114.95 ppm; 4.31 A): 3 out of 6 assignments used, quality = 0.95: QG1 VAL 78 + H MET 42 OK 71 97 - 73 - 8853/3.0=26, 8847/4.9=14...(13) * QD1 LEU 41 + H MET 42 OK 70 100 - 70 - 4.8/6549=19, 1386/3.6=15...(11) QD2 LEU 41 + H MET 42 OK 42 65 - 64 - 4.8/6549=19, 1415/3.6=18...(9) QD1 LEU 62 - H MET 42 OK 34 98 - 35 - 8477/3.6=7, 1395/4.6=5...(10) QD1 ILE 33 - H MET 42 OK 17 97 - 17 - 8027/4.9=2, 8044/3.8=2...(4) QD1 ILE 19 - H MET 42 OK 12 99 - 12 - 6548/4.6=1, 1395/4.6=1...(5) Peak 6558 from nnoeabs.peaks (4.85, 7.00, 114.95 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 42 + H MET 42 OK 100 100 - 100 - 3.0=100 Peak 6559 from nnoeabs.peaks (1.71, 7.00, 114.95 ppm; 3.59 A): 2 out of 10 assignments used, quality = 0.96: * HB2 MET 42 + H MET 42 OK 93 100 - 93 - 3.8=82, 1.8/6561=17...(11) HB3 LEU 41 + H MET 42 OK 43 60 - 71 - 4.6=47, 4.0/6549=17...(10) HB2 MET 76 - H MET 42 OK 15 100 - 15 - 1432/3.0=3, 2535/4.9=2...(7) HB3 LEU 62 - H MET 42 OK 13 71 - 18 - 1383/3.6=3, 3.1/6556=3...(6) HB2 LEU 62 - H MET 42 OK 12 68 - 18 - 1383/3.6=3, 3.1/6556=3...(6) HD3 LYS 80 - H MET 42 OK 12 93 - 13 - 3.0/8009=2, 1432/3.0=2...(5) HB ILE 22 - H MET 42 lone 8 89 - 9 - 1383/3.6=1, 1432/3.0=1 HG2 ARG 31 - H MET 42 lone 3 99 - 3 - HB2 LYS 26 - H MET 42 lone 3 73 - 3 - HG3 ARG 63 - H MET 42 lone 2 89 - 3 - Peak 6560 from nnoeabs.peaks (2.27, 7.00, 114.95 ppm; 3.63 A): 2 out of 6 assignments used, quality = 0.98: * HB3 MET 42 + H MET 42 OK 94 100 - 94 - 3.8=85, 1.8/6559=17...(11) HG2 MET 42 + H MET 42 OK 68 95 - 72 - 4.9=40, 1.8/6562=21...(9) HG2 GLU 56 - H MET 42 OK 16 78 - 20 - 1445/3.0=4, 3.9/7999=3...(7) HB2 PRO 11 - H MET 42 poor 7 65 - 11 - 3.0/8000=4, 1433/3.0=1...(4) HG3 GLU 49 - H MET 42 lone 6 100 - 6 - 1433/3.0=1, 1440/3.8=1 HG2 GLU 64 - H MET 42 lone 4 100 - 4 - Peak 6561 from nnoeabs.peaks (2.29, 7.00, 114.95 ppm; 3.63 A): 2 out of 7 assignments used, quality = 0.97: HB3 MET 42 + H MET 42 OK 89 95 - 94 - 3.8=85, 1.8/6559=17...(11) * HG2 MET 42 + H MET 42 OK 72 100 - 72 - 4.9=40, 1.8/6562=21...(10) HG2 MET 76 - H MET 42 OK 11 76 - 14 - 1452/3.0=3, 1451=2...(6) HG3 GLU 49 - H MET 42 lone 4 87 - 5 - 1433/3.0=1, 1440/3.8=1 HG2 GLU 64 - H MET 42 lone 4 99 - 4 - 1434/3.0=1, 1441/3.8=1 HG3 GLU 14 - H MET 42 lone 2 78 - 2 - HG2 GLU 14 - H MET 42 lone 2 78 - 2 - Peak 6562 from nnoeabs.peaks (2.86, 7.00, 114.95 ppm; 3.88 A): 4 out of 5 assignments used, quality = 0.90: * HG3 MET 42 + H MET 42 OK 83 100 - 83 - 4.9=49, 1.8/1451=17...(15) HE2 LYS 37 + H MET 42 OK 17 68 - 25 - 3.9/7849=4, 7972/4.6=4...(11) HB3 HIS 68 + H MET 42 OK 14 71 - 19 - 4.0/6551=5, 1435/3.0=3...(9) HB2 HIS 68 + H MET 42 OK 13 68 - 19 - 4.0/6551=5, 1435/3.0=2...(8) HB3 ASP 73 - H MET 42 lone 5 60 - 8 - 4.4/6551=2, 2452/4.6=1 Peak 6563 from nnoeabs.peaks (1.91, 7.00, 114.95 ppm; 4.92 A): 3 out of 13 assignments used, quality = 0.99: * QE MET 42 + H MET 42 OK 92 100 - 92 - 6.2=50, 1466/3.0=34...(15) QE MET 82 + H MET 42 OK 69 93 - 74 - 8923/3.0=38, ~8922=16...(14) HB2 PRO 43 + H MET 42 OK 64 100 - 64 - 3.0/8012=41, 3.0/8011=22...(8) HB VAL 67 - H MET 42 OK 36 98 - 36 - 4.0/7988=16, 3.0/7999=7...(6) HB2 GLU 56 - H MET 42 OK 35 96 - 36 - 3.0/7999=7, 3.0/1444=5...(12) HB3 PRO 11 - H MET 42 OK 24 87 - 27 - 3.0/8000=8, 1443/3.8=3...(11) HB2 MET 59 - H MET 42 OK 24 99 - 24 - 1505/4.8=7, 1506/4.8=4...(5) HB VAL 81 - H MET 42 OK 21 73 - 29 - 3.9/7989=9, 2730/4.8=7...(10) HB3 ARG 36 - H MET 42 OK 18 90 - 20 - 3.9/7988=8, 7932/7919=1...(4) HB ILE 33 - H MET 42 OK 17 99 - 17 - 3.2/6557=3, 1464/4.9=2...(7) HB2 ARG 25 - H MET 42 OK 16 97 - 17 - 1505/4.8=5, 1485/4.8=3...(5) QE MET 59 - H MET 42 poor 8 65 - 12 - 1477/4.8=1, 1485/4.8=1 HB2 GLN 71 - H MET 42 lone 4 63 - 6 - Peak 6564 from nnoeabs.peaks (8.00, 8.00, 110.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 44 + H GLY 44 OK 100 100 - 100 Peak 6565 from nnoeabs.peaks (4.17, 8.00, 110.58 ppm; 3.21 A): 3 out of 5 assignments used, quality = 0.82: * HA PRO 43 + H GLY 44 OK 77 100 - 77 - 3.6=73, 8049/4.6=7...(5) HA ARG 25 + H GLY 44 OK 12 92 - 13 - 1508/4.1=4, 629/4.1=2 HA TYR 60 + H GLY 44 OK 11 68 - 16 - 3.6/6810=3, 1948=2...(7) HA LEU 62 - H GLY 44 lone 4 63 - 7 - 3.0/6824=3, 4.8/6573=1 HB THR 55 - H GLY 44 lone 2 65 - 4 - 1508/4.1=1 Peak 6566 from nnoeabs.peaks (1.91, 8.00, 110.58 ppm; 4.53 A): 1 out of 13 assignments used, quality = 1.00: * HB2 PRO 43 + H GLY 44 OK 100 100 - 100 - 4.1=100 HB2 MET 59 - H GLY 44 OK 35 99 - 35 - 1.8/1923=6, 3.0/1902=5...(11) QE MET 82 - H GLY 44 OK 31 95 - 33 - 8925/4.6=13, 2793/4.1=6...(8) HB2 ARG 25 - H GLY 44 OK 28 97 - 29 - 638/3.6=5, 3.0/6565=5...(10) QE MET 42 - H GLY 44 OK 28 100 - 28 - 7994/4.6=9, 1493/3.6=4...(11) HB3 PRO 11 - H GLY 44 OK 16 85 - 19 - 2.3/6569=4, 3.0/6573=2...(4) QE MET 59 - H GLY 44 OK 16 68 - 23 - 1942/4.1=4, 4.1/1923=4...(8) HB2 GLU 56 - H GLY 44 OK 12 97 - 12 - 1493/3.6=2, 1509/4.1=2 HB ILE 33 - H GLY 44 OK 10 99 - 10 - 3.0/6573=1 HB VAL 81 - H GLY 44 poor 9 76 - 12 - 1509/4.1=2, 8057/4.6=2...(4) HB VAL 67 - H GLY 44 lone 6 97 - 6 - 2.1/9038=2 HB3 ARG 36 - H GLY 44 lone 5 92 - 6 - HB2 GLN 71 - H GLY 44 lone 3 60 - 5 - 3.0/8244=1 Peak 6567 from nnoeabs.peaks (2.08, 8.00, 110.58 ppm; 4.43 A): 1 out of 10 assignments used, quality = 1.00: * HB3 PRO 43 + H GLY 44 OK 100 100 - 100 - 4.1=100 HG2 PRO 43 - H GLY 44 OK 35 95 - 37 - 3.8/6565=25, 1.8/6569=7...(5) HB3 GLU 13 - H GLY 44 OK 12 97 - 13 - 2764/4.1=3, 1494/3.6=3...(4) HB2 MET 82 - H GLY 44 OK 12 93 - 13 - 1494/3.6=3, 2764/4.1=3 HG3 GLU 13 - H GLY 44 OK 12 100 - 12 - 1494/3.6=3, 1.8/6569=2...(4) HB2 LYS 80 - H GLY 44 OK 10 63 - 16 - 3.0/8056=4, 1.8/6569=4...(5) HB3 ARG 65 - H GLY 44 lone 8 90 - 9 - 1494/3.6=3, 1.8/6569=2 QE MET 27 - H GLY 44 lone 6 83 - 7 - 7582/8356=2 HB3 LYS 26 - H GLY 44 lone 2 68 - 3 - HB2 GLU 72 - H GLY 44 lone 1 68 - 2 - Peak 6568 from nnoeabs.peaks (2.06, 8.00, 110.58 ppm; 4.43 A): 2 out of 13 assignments used, quality = 0.97: HB3 PRO 43 + H GLY 44 OK 95 95 - 100 - 4.1=100 * HG2 PRO 43 + H GLY 44 OK 37 100 - 37 - 3.8/6565=25, 1.8/6569=7...(5) HB2 LYS 80 - H GLY 44 OK 16 92 - 17 - 3.0/8056=4, 1.8/6569=4...(5) HB3 ARG 25 - H GLY 44 OK 14 60 - 23 - 3.0/6565=5, 648/3.6=4...(8) HG3 GLU 13 - H GLY 44 OK 11 98 - 11 - 1494/3.6=3, 1.8/6569=2...(4) HB3 ARG 65 - H GLY 44 lone 10 100 - 10 - 1495/3.6=3, 1.8/6569=2 HB3 GLU 13 - H GLY 44 poor 8 73 - 11 - 1494/3.6=3, 2764/4.1=2...(4) HB2 MET 82 - H GLY 44 poor 7 65 - 11 - 1494/3.6=3, 4.3/6566=2 HG LEU 41 - H GLY 44 lone 7 78 - 8 - 7987/3.0=1, ~7977=1...(4) HG3 GLU 56 - H GLY 44 lone 6 78 - 8 - 3.0/6566=1, 8309/3.6=1 HB3 LYS 26 - H GLY 44 lone 3 95 - 4 - HB2 GLU 72 - H GLY 44 lone 2 95 - 2 - HB3 GLU 40 - H GLY 44 lone 1 73 - 2 - Peak 6569 from nnoeabs.peaks (1.95, 8.00, 110.58 ppm; 4.87 A): 7 out of 17 assignments used, quality = 0.84: * HG3 PRO 43 + H GLY 44 OK 43 100 - 43 - 3.8/6565=29, 1.8/6567=8...(5) HG3 PRO 11 + H GLY 44 OK 25 99 - 25 - 1496/3.6=3, 67/4.1=3...(9) QE MET 59 + H GLY 44 OK 23 85 - 28 - 1942/4.1=6, 4.1/1923=5...(8) HB3 LYS 80 + H GLY 44 OK 23 97 - 24 - 3.0/8056=5, 1512/4.1=4...(7) HG2 GLU 13 + H GLY 44 OK 16 95 - 17 - 123/4.1=4, 1496/3.6=3...(5) HB2 ARG 65 + H GLY 44 OK 16 100 - 16 - 1512/4.1=5, 1496/3.6=4...(4) HB2 GLU 13 + H GLY 44 OK 11 73 - 15 - 1512/4.1=3, 1.8/6567=3...(5) HB VAL 81 - H GLY 44 poor 9 78 - 12 - 1512/4.1=2, 1496/3.6=2 HG2 GLU 75 - H GLY 44 lone 8 98 - 8 - 5.0/7068=3 HB2 LYS 21 - H GLY 44 poor 7 68 - 10 - 3.0/6572=2, 4.0/7068=1, ~456=1 HB VAL 69 - H GLY 44 lone 7 95 - 7 - 1512/4.1=1, 1496/3.6=1 HB2 GLU 75 - H GLY 44 lone 7 89 - 8 - 4.1/7068=4 HB3 ARG 63 - H GLY 44 lone 6 78 - 8 - 3.0/6573=1 HB2 ARG 63 - H GLY 44 lone 6 76 - 8 - 3.0/6573=1 HB ILE 19 - H GLY 44 lone 2 68 - 3 - HG12 ILE 19 - H GLY 44 lone 2 65 - 3 - HB3 HIS 4 - H GLY 44 lone 1 81 - 2 - Peak 6572 from nnoeabs.peaks (3.64, 8.00, 110.58 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: * HA2 GLY 44 + H GLY 44 OK 100 100 - 100 - 3.0=100 HA LYS 21 - H GLY 44 lone 6 85 - 6 - 3.0/7068=1 HA ILE 38 - H GLY 44 lone 4 92 - 4 - HA2 GLY 47 - H GLY 44 lone 3 99 - 3 - HA ILE 22 - H GLY 44 lone 2 60 - 3 - Peak 6573 from nnoeabs.peaks (4.01, 8.00, 110.58 ppm; 3.67 A): 1 out of 10 assignments used, quality = 1.00: * HA3 GLY 44 + H GLY 44 OK 100 100 - 100 - 3.0=100 HA ALA 61 - H GLY 44 OK 15 100 - 14 - 3.0/6810=4, 3.6/6824=3...(4) HA2 GLY 32 - H GLY 44 OK 11 95 - 11 - 1536=3, 1537/3.0=2, ~990=1 HA ALA 79 - H GLY 44 OK 10 76 - 14 - 3.0/7103=4, 2.1/8056=3...(4) HD3 PRO 11 - H GLY 44 poor 10 83 - 12 - 2.3/6569=2, 1534/3.0=1...(4) HA ILE 33 - H GLY 44 lone 6 76 - 8 - 4.9/1536=1 HA PHE 74 - H GLY 44 lone 6 87 - 7 - 2461=2 HA ARG 63 - H GLY 44 lone 4 89 - 5 - HA THR 30 - H GLY 44 lone 4 76 - 5 - 2461=1 HA ALA 48 - H GLY 44 lone 2 57 - 3 - Peak 6574 from nnoeabs.peaks (7.40, 8.00, 110.58 ppm; 3.67 A): 2 out of 3 assignments used, quality = 0.68: * H ALA 45 + H GLY 44 OK 61 100 - 61 - 4.6=50, 8049/3.6=11...(4) H CYS 54 + H GLY 44 OK 18 90 - 20 - 8049/3.6=5, 1535/3.0=4...(6) HE ARG 66 - H GLY 44 lone 3 81 - 4 - 1539/3.0=1 Peak 6575 from nnoeabs.peaks (7.40, 7.40, 121.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 45 + H ALA 45 OK 100 100 - 100 Peak 6576 from nnoeabs.peaks (8.00, 7.40, 121.96 ppm; 3.74 A): 2 out of 3 assignments used, quality = 0.69: * H GLY 44 + H ALA 45 OK 63 100 - 63 - 4.6=53, 3.6/8049=11...(4) H ALA 77 + H ALA 45 OK 15 100 - 15 - 1532/3.6=3, 1536/3.6=3...(5) H TYR 60 - H ALA 45 lone 8 93 - 9 - 1532/3.6=2, 1536/3.6=2 Peak 6577 from nnoeabs.peaks (3.64, 7.40, 121.96 ppm; 4.35 A): 1 out of 5 assignments used, quality = 1.00: * HA2 GLY 44 + H ALA 45 OK 100 100 - 100 - 3.6=100 HA LYS 21 - H ALA 45 lone 4 85 - 5 - 6572/4.6=1, 1537/3.6=1 HA ILE 38 - H ALA 45 lone 4 92 - 4 - HA ILE 22 - H ALA 45 lone 3 60 - 5 - HA2 GLY 47 - H ALA 45 lone 3 99 - 3 - Peak 6578 from nnoeabs.peaks (4.01, 7.40, 121.96 ppm; 4.52 A): 1 out of 10 assignments used, quality = 1.00: * HA3 GLY 44 + H ALA 45 OK 100 100 - 100 - 3.6=100 HA2 GLY 32 - H ALA 45 lone 9 95 - 9 - 1539=3, 1537/3.6=3, 1536/4.6=2 HD3 PRO 11 - H ALA 45 poor 9 83 - 11 - ~8070=2, 6573/4.6=2, 1534/3.6=1 HA ALA 61 - H ALA 45 lone 8 100 - 8 - 6573/4.6=2, 1534/3.6=2 HA ALA 79 - H ALA 45 poor 8 76 - 10 - 2.1/6580=2, 6573/4.6=2...(5) HA ILE 33 - H ALA 45 lone 6 76 - 8 - 4.9/1539=1, 1534/3.6=1 HA PHE 74 - H ALA 45 lone 5 87 - 6 - 2461/4.6=2 HA ARG 63 - H ALA 45 lone 4 89 - 5 - HA THR 30 - H ALA 45 lone 4 76 - 5 - 2461/4.6=1 HA ALA 48 - H ALA 45 lone 2 57 - 4 - 2613/2.9=1 Peak 6579 from nnoeabs.peaks (4.49, 7.40, 121.96 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 45 + H ALA 45 OK 100 100 - 100 - 2.9=100 HA LYS 26 - H ALA 45 OK 17 85 - 20 - 1545/2.9=5, ~8080=2...(10) HA HIS 23 - H ALA 45 lone 4 100 - 3 - Peak 6580 from nnoeabs.peaks (1.46, 7.40, 121.96 ppm; 3.07 A): 1 out of 6 assignments used, quality = 1.00: * QB ALA 45 + H ALA 45 OK 100 100 - 100 - 2.9=100 HB3 ARG 16 - H ALA 45 OK 22 98 - 23 - 1542/2.9=4, ~8062=4...(8) HG3 LYS 80 - H ALA 45 OK 10 96 - 10 - 1542/2.9=2, 8056/4.6=1, ~8071=1 QB ALA 79 - H ALA 45 lone 6 99 - 6 - 8056/4.6=2 QB ALA 39 - H ALA 45 lone 5 76 - 6 - ~8062=2 HG LEU 17 - H ALA 45 lone 4 60 - 7 - ~8068=2 Peak 6581 from nnoeabs.peaks (9.32, 7.40, 121.96 ppm; 5.52 A): 1 out of 1 assignment used, quality = 1.00: * H SER 46 + H ALA 45 OK 100 100 - 100 - 4.6=100 Peak 6582 from nnoeabs.peaks (9.32, 9.32, 117.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 46 + H SER 46 OK 100 100 - 100 Peak 6584 from nnoeabs.peaks (4.49, 9.32, 117.00 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.81: * HA ALA 45 + H SER 46 OK 81 100 - 81 - 3.6=80, 8132/8138=4 HA LYS 26 - H SER 46 lone 6 85 - 7 - 1545/3.6=3, 6579/4.6=2 HA HIS 23 - H SER 46 lone 2 100 - 2 - Peak 6585 from nnoeabs.peaks (1.46, 9.32, 117.00 ppm; 3.76 A): 1 out of 6 assignments used, quality = 1.00: * QB ALA 45 + H SER 46 OK 100 100 - 100 - 3.6=100 HB3 ARG 16 - H SER 46 OK 16 98 - 17 - 1542/3.6=5, 6580/4.6=3...(5) HG3 LYS 80 - H SER 46 lone 6 96 - 6 - 1542/3.6=2, 6580/4.6=1 QB ALA 79 - H SER 46 lone 6 99 - 6 - QB ALA 39 - H SER 46 lone 3 76 - 5 - HG LEU 17 - H SER 46 lone 3 60 - 4 - 1542/3.6=1 Peak 6586 from nnoeabs.peaks (4.66, 9.32, 117.00 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 46 + H SER 46 OK 100 100 - 100 - 3.0=100 HA ASP 85 - H SER 46 OK 35 100 - 35 - 8939/3.9=13, 1554/3.9=7...(7) HA HIS 3 - H SER 46 lone 8 95 - 8 - 6592/4.6=2, 1554/3.9=2...(4) Peak 6587 from nnoeabs.peaks (3.91, 9.32, 117.00 ppm; 4.65 A): 1 out of 6 assignments used, quality = 1.00: * HB2 SER 46 + H SER 46 OK 100 100 - 100 - 3.9=100 HA ARG 16 - H SER 46 OK 11 68 - 16 - 3.0/6585=5, 187/3.6=3...(6) HA LEU 20 - H SER 46 lone 7 90 - 8 - 1550/3.0=2, 6593/4.6=2 HA VAL 67 - H SER 46 lone 5 95 - 5 - 1550/3.0=2, 1560/3.9=1 HA GLU 14 - H SER 46 lone 5 95 - 5 - 1550/3.0=1 HA GLU 56 - H SER 46 lone 3 68 - 5 - 3.9/8085=1 Peak 6588 from nnoeabs.peaks (4.36, 9.32, 117.00 ppm; 4.75 A): 1 out of 5 assignments used, quality = 1.00: * HB3 SER 46 + H SER 46 OK 100 100 - 100 - 3.9=100 HA ASP 18 - H SER 46 OK 17 93 - 18 - 3.0/8140=5, 1551/3.0=4...(5) HA LYS 84 - H SER 46 OK 17 100 - 17 - 1551/3.0=5, 6594/4.6=3...(5) HB2 SER 24 - H SER 46 lone 9 100 - 8 - 6594/4.6=3, 1551/3.0=2 HA VAL 69 - H SER 46 lone 3 76 - 4 - Peak 6590 from nnoeabs.peaks (9.16, 9.16, 108.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 47 + H GLY 47 OK 100 100 - 100 Peak 6592 from nnoeabs.peaks (4.66, 9.16, 108.16 ppm; 3.52 A): 1 out of 3 assignments used, quality = 0.98: * HA SER 46 + H GLY 47 OK 98 100 - 98 - 3.6=96, 3.0/1562=20...(7) HA ASP 85 - H GLY 47 OK 21 100 - 21 - 8939/4.5=7, 1554/4.5=4...(6) HA HIS 3 - H GLY 47 lone 7 95 - 7 - 8102/3.0=2, 8109/4.5=1 Peak 6593 from nnoeabs.peaks (3.91, 9.16, 108.16 ppm; 4.37 A): 1 out of 6 assignments used, quality = 0.98: * HB2 SER 46 + H GLY 47 OK 98 100 - 98 - 4.5=94, 1.8/1562=39...(5) HA ARG 16 - H GLY 47 OK 14 68 - 21 - ~213=3, ~1568=3, ~1574=3...(9) HA LEU 20 - H GLY 47 OK 10 90 - 11 - 3.0/8087=3, 1550/3.6=2...(6) HA VAL 67 - H GLY 47 lone 5 95 - 5 - 1550/3.6=1 HA GLU 14 - H GLY 47 lone 3 95 - 4 - HA GLU 56 - H GLY 47 lone 2 68 - 3 - Peak 6594 from nnoeabs.peaks (4.36, 9.16, 108.16 ppm; 3.76 A): 4 out of 5 assignments used, quality = 0.89: * HB3 SER 46 + H GLY 47 OK 84 100 - 84 - 4.5=60, 3.0/6592=23...(6) HA LYS 84 + H GLY 47 OK 15 100 - 15 - 8101/3.0=3, 1551/3.6=3...(6) HA ASP 18 + H GLY 47 OK 13 93 - 14 - 1551/3.6=2, 8108/4.5=2...(8) HB2 SER 24 + H GLY 47 OK 11 100 - 11 - 8101/3.0=2, 8108/4.5=2...(4) HA VAL 69 - H GLY 47 lone 4 76 - 5 - Peak 6595 from nnoeabs.peaks (3.64, 9.16, 108.16 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: * HA2 GLY 47 + H GLY 47 OK 100 100 - 100 - 3.0=100 HD3 ARG 16 - H GLY 47 OK 12 65 - 18 - 1570/3.0=3, ~240=2...(11) HA LYS 21 - H GLY 47 lone 5 68 - 7 - HA ILE 38 - H GLY 47 lone 4 78 - 5 - 1570/3.0=2 HA2 GLY 44 - H GLY 47 lone 3 99 - 3 - Peak 6596 from nnoeabs.peaks (4.09, 9.16, 108.16 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: * HA3 GLY 47 + H GLY 47 OK 100 100 - 100 - 3.0=100 HA LYS 80 - H GLY 47 OK 18 100 - 18 - 1565/3.0=4, 3.8/8087=3...(9) HA MET 76 - H GLY 47 lone 4 87 - 4 - 1565/3.0=1 HA ARG 31 - H GLY 47 lone 3 65 - 4 - Peak 6597 from nnoeabs.peaks (8.30, 9.16, 108.16 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.91: * H ALA 48 + H GLY 47 OK 91 100 - 91 - 4.5=84, 8109/3.6=20...(5) H HIS 4 - H GLY 47 lone 5 65 - 7 - 3.6/6592=2, 1572/3.0=2 Peak 6599 from nnoeabs.peaks (8.30, 8.30, 123.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 48 + H ALA 48 OK 100 100 - 100 Peak 6600 from nnoeabs.peaks (9.16, 8.30, 123.12 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.89: * H GLY 47 + H ALA 48 OK 89 100 - 89 - 4.5=80, 3.6/8109=19...(5) Peak 6601 from nnoeabs.peaks (3.64, 8.30, 123.12 ppm; 4.28 A): 1 out of 5 assignments used, quality = 1.00: * HA2 GLY 47 + H ALA 48 OK 100 100 - 100 - 3.6=100 HA ILE 38 - H ALA 48 lone 7 78 - 8 - 1570/3.6=2 HD3 ARG 16 - H ALA 48 lone 6 65 - 9 - 1570/3.6=3, 6595/4.5=2 HA LYS 21 - H ALA 48 lone 5 68 - 7 - 1570/3.6=1 HA2 GLY 44 - H ALA 48 lone 5 99 - 5 - Peak 6602 from nnoeabs.peaks (4.09, 8.30, 123.12 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HA3 GLY 47 + H ALA 48 OK 100 100 - 100 - 3.6=100 HA LYS 80 - H ALA 48 OK 15 100 - 15 - 1565/3.6=4, 6596/4.5=3...(5) HA MET 76 - H ALA 48 lone 4 87 - 5 - 1565/3.6=1 HA ARG 31 - H ALA 48 lone 2 65 - 3 - Peak 6603 from nnoeabs.peaks (4.04, 8.30, 123.12 ppm; 3.42 A): 1 out of 11 assignments used, quality = 1.00: * HA ALA 48 + H ALA 48 OK 100 100 - 100 - 2.9=100 HD3 PRO 11 - H ALA 48 OK 11 97 - 11 - 7246/8109=3, 1583/2.9=1, ~8110=1 HA ALA 79 - H ALA 48 OK 11 99 - 11 - 1575=4, 1577/2.9=2, 1578/4.6=2 HA ALA 61 - H ALA 48 lone 6 65 - 8 - 2.1/6604=3, 1976/2.9=1 HB3 SER 24 - H ALA 48 lone 5 78 - 7 - 1.8/8108=3 HA PHE 74 - H ALA 48 lone 5 96 - 5 - 6612/4.6=1 HA ARG 63 - H ALA 48 lone 3 95 - 3 - HA ILE 33 - H ALA 48 lone 3 99 - 3 - HA THR 30 - H ALA 48 lone 3 99 - 3 - HA3 GLY 44 - H ALA 48 lone 2 57 - 3 - HA2 GLY 32 - H ALA 48 lone 1 89 - 1 - Peak 6604 from nnoeabs.peaks (1.38, 8.30, 123.12 ppm; 2.92 A): 1 out of 7 assignments used, quality = 0.99: * QB ALA 48 + H ALA 48 OK 99 100 - 99 - 2.9=99, 3.7/6605=10, 8087/4.5=3 QB ALA 61 - H ALA 48 lone 9 95 - 10 - 1582=2, 1577/2.9=1 HG2 LYS 80 - H ALA 48 poor 9 89 - 10 - 8087/4.5=2, 3.8/6602=2...(4) HB3 LEU 20 - H ALA 48 lone 9 98 - 9 - 1577/2.9=1 HG3 LYS 37 - H ALA 48 lone 4 85 - 4 - HG2 LYS 26 - H ALA 48 lone 2 68 - 3 - HG3 LYS 26 - H ALA 48 lone 2 68 - 3 - Peak 6605 from nnoeabs.peaks (7.83, 8.30, 123.12 ppm; 3.72 A): 2 out of 3 assignments used, quality = 0.79: * H GLU 49 + H ALA 48 OK 72 100 - 72 - 4.6=52, 3.7/6604=22...(6) H ASP 73 + H ALA 48 OK 25 100 - 25 - 6611=11, 1585/2.9=5...(6) H SER 86 - H ALA 48 poor 6 60 - 10 - 3.6/8109=4, 6611=2, 8103/3.6=1 Peak 6606 from nnoeabs.peaks (8.05, 8.30, 123.12 ppm; 5.43 A): 4 out of 4 assignments used, quality = 0.89: * H VAL 50 + H ALA 48 OK 74 100 - 74 - 6624=34, 4.6/6605=26...(8) H ASP 18 + H ALA 48 OK 31 81 - 39 - 6624=14, 1567/3.6=6...(7) H LEU 17 + H ALA 48 OK 29 100 - 29 - 4.5/6624=9, 1567/3.6=8...(4) H LYS 26 + H ALA 48 OK 15 99 - 14 - 1573/3.6=4, 1567/3.6=4...(4) Peak 6607 from nnoeabs.peaks (7.83, 7.83, 121.27 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * H GLU 49 + H GLU 49 OK 100 100 - 100 H ASP 73 + H ASP 73 OK 96 96 - 100 H SER 86 - H SER 86 OK 17 17 - 100 Peak 6608 from nnoeabs.peaks (9.16, 7.83, 121.27 ppm; 6.44 A): 2 out of 3 assignments used, quality = 0.85: * H GLY 47 + H GLU 49 OK 78 100 - 78 - 6600/4.6=43, 4.6/8135=27...(5) H GLY 47 + H ASP 73 OK 33 96 - 35 - 3.0/8103=12, 4.5/6605=11...(4) H GLY 47 - H SER 86 poor 9 38 - 23 - 6592/3.6=8, 4.6/8082=5...(4) Peak 6611 from nnoeabs.peaks (8.30, 7.83, 121.27 ppm; 3.89 A): 2 out of 6 assignments used, quality = 0.84: * H ALA 48 + H GLU 49 OK 77 100 - 77 - 4.6=59, 6604/3.7=23...(6) H ALA 48 + H ASP 73 OK 27 96 - 28 - 6605=12, 2.9/1585=5...(6) H ALA 48 - H SER 86 poor 5 38 - 12 - 8109/3.6=5, 6605=3, 3.6/8103=2 H HIS 4 - H GLU 49 lone 2 65 - 2 - H HIS 4 - H ASP 73 lone 1 59 - 1 - H HIS 4 - H SER 86 lone 0 19 - 1 - Peak 6612 from nnoeabs.peaks (4.04, 7.83, 121.27 ppm; 4.26 A): 2 out of 33 assignments used, quality = 1.00: * HA ALA 48 + H GLU 49 OK 100 100 - 100 - 3.6=100 HA PHE 74 + H ASP 73 OK 54 90 - 60 - 3.0/7020=24, 3.6/7035=11...(9) HA PHE 74 - H GLU 49 OK 32 96 - 33 - 3.0/7020=13, 3.6/7035=7...(5) HA THR 30 - H ASP 73 OK 29 94 - 31 - 3.2/8648=6, 2453/4.7=4...(10) HA ALA 48 - H ASP 73 OK 27 96 - 28 - 2.9/6605=9, 2.1/1585=7...(6) HD3 PRO 11 - H GLU 49 OK 22 97 - 23 - 2.3/6616=3, 3.0/6618=3...(10) HA ALA 79 - H GLU 49 OK 22 99 - 22 - 1578=5, 1575/4.6=3...(8) HA THR 30 - H GLU 49 OK 16 99 - 16 - 3.2/8648=3, 3.0/7011=2...(4) HA ILE 33 - H ASP 73 OK 14 94 - 15 - ~7713=2, ~7714=2...(5) HA ALA 79 - H ASP 73 OK 10 94 - 11 - 1578=2, 8874/4.7=2, 2.1/8120=1 HA ILE 33 - H GLU 49 OK 10 99 - 10 - 6625/4.6=1, 7720/3.7=1 HA ALA 61 - H ASP 73 poor 10 59 - 16 - 2.1/6613=3, 4.8/2435=3...(6) HA2 GLY 32 - H ASP 73 poor 9 82 - 11 - ~2440=3, ~8722=3, ~6379=2 HD3 PRO 11 - H ASP 73 lone 9 92 - 10 - 7024/4.7=1 HA ALA 61 - H GLU 49 poor 9 65 - 14 - 2.1/6613=3, ~8122=2, 1976/3.7=2 HA3 GLY 44 - H GLU 49 poor 7 57 - 12 - 4.9/8079=8 HA ARG 63 - H ASP 73 lone 6 88 - 7 - HB3 SER 24 - H GLU 49 lone 5 78 - 6 - 4.3/8735=1 HA ARG 63 - H GLU 49 lone 4 95 - 4 - HA3 GLY 44 - H ASP 73 lone 3 52 - 7 - 4.9/8079=4 HD3 PRO 11 - H SER 86 lone 3 35 - 10 - 7246/3.6=8 HA2 GLY 32 - H GLU 49 lone 3 89 - 4 - HB3 SER 24 - H ASP 73 lone 3 72 - 4 - 4.3/8735=1 HA ALA 48 - H SER 86 lone 2 38 - 6 - 2.9/6605=2 HA PHE 74 - H SER 86 lone 1 33 - 4 - HA ILE 33 - H SER 86 lone 1 36 - 3 - HA ALA 79 - H SER 86 lone 1 36 - 3 - HA THR 30 - H SER 86 lone 1 36 - 3 - HA ARG 63 - H SER 86 lone 1 32 - 2 - HA ALA 61 - H SER 86 lone 1 19 - 3 - 8431/4.6=1 HA3 GLY 44 - H SER 86 lone 0 17 - 3 - 4.9/8079=2 HA2 GLY 32 - H SER 86 lone 0 29 - 1 - HB3 SER 24 - H SER 86 lone 0 24 - 1 - Peak 6613 from nnoeabs.peaks (1.38, 7.83, 121.27 ppm; 3.42 A): 6 out of 21 assignments used, quality = 0.95: * QB ALA 48 + H GLU 49 OK 88 100 - 88 - 3.7=82, 2.9/6605=17...(6) QB ALA 48 + H ASP 73 OK 22 96 - 23 - 1585=7, 2.9/6605=6...(5) QB ALA 61 + H ASP 73 OK 15 88 - 17 - 8429/8739=3, 1585=2...(8) HB3 LEU 20 + H GLU 49 OK 14 98 - 15 - 8122/2.9=4, 8148/4.6=2...(5) QB ALA 61 + H GLU 49 OK 14 95 - 15 - 1585=3, 8122/2.9=2...(6) HG2 LYS 80 + H GLU 49 OK 11 89 - 13 - 8122/2.9=2, 8129/5.2=1...(4) HG3 LYS 37 - H GLU 49 poor 9 85 - 11 - 8122/2.9=2, 1.8/8947=2, ~1217=1 HG2 LYS 80 - H ASP 73 lone 6 82 - 7 - HG3 LYS 37 - H ASP 73 lone 6 78 - 7 - 1.8/8947=2, 1228/3.6=1 HB3 LEU 20 - H ASP 73 lone 5 93 - 5 - HG3 LYS 26 - H GLU 49 lone 3 68 - 4 - HG2 LYS 26 - H GLU 49 lone 3 68 - 4 - HG2 LYS 26 - H ASP 73 lone 2 62 - 3 - HG3 LYS 26 - H ASP 73 lone 2 62 - 3 - QB ALA 48 - H SER 86 lone 2 38 - 5 - 2.9/6605=2 HG2 LYS 80 - H SER 86 lone 1 29 - 3 - QB ALA 61 - H SER 86 lone 1 32 - 2 - HB3 LEU 20 - H SER 86 lone 0 35 - 1 - HG2 LYS 26 - H SER 86 lone 0 20 - 1 - HG3 LYS 26 - H SER 86 lone 0 20 - 1 - HG3 LYS 37 - H SER 86 lone 0 27 - 1 - Peak 6614 from nnoeabs.peaks (3.96, 7.83, 121.27 ppm; 3.52 A): 3 out of 18 assignments used, quality = 1.00: * HA GLU 49 + H GLU 49 OK 100 100 - 100 - 2.9=100 HA GLU 72 + H ASP 73 OK 87 88 - 98 - 3.6=96, 3.0/7000=16...(9) HA GLU 49 + H ASP 73 OK 46 96 - 48 - 1586=12, 3.0/1594=8...(12) HA GLU 72 - H GLU 49 OK 43 95 - 45 - 3.0/7000=11, 2.9/2413=8...(14) HA LEU 17 - H GLU 49 OK 31 100 - 31 - 3.0/6619=4, 3.6/6626=3...(13) HA ARG 16 - H GLU 49 OK 21 76 - 28 - 3.6/6619=3, 2403=3...(12) HA ARG 16 - H ASP 73 OK 15 69 - 22 - 2397/4.6=4, 2415/4.6=3...(9) HA CYS 54 - H GLU 49 OK 15 100 - 14 - 1595/3.7=2, ~6704=2, 1602/3.7=1 HA LEU 17 - H ASP 73 OK 11 95 - 12 - 3.0/6619=2, 7854/4.7=1...(5) HA LYS 37 - H GLU 49 OK 11 89 - 12 - 4.0/8947=1 HA CYS 54 - H ASP 73 OK 11 96 - 11 - 1796/4.0=2, 7019/4.7=2 HA LYS 37 - H ASP 73 poor 9 82 - 11 - 7854/4.7=2, 4.0/8947=1 HA GLU 49 - H SER 86 lone 2 38 - 5 - HA GLU 72 - H SER 86 lone 1 32 - 3 - HA LEU 17 - H SER 86 lone 1 37 - 1 - HA CYS 54 - H SER 86 lone 1 38 - 1 - HA ARG 16 - H SER 86 lone 0 23 - 1 - HA LYS 37 - H SER 86 lone 0 29 - 1 - Peak 6615 from nnoeabs.peaks (2.48, 7.83, 121.27 ppm; 3.47 A): 2 out of 12 assignments used, quality = 0.94: * HB2 GLU 49 + H GLU 49 OK 90 100 - 90 - 3.7=82, 3.0/1608=12...(9) HB2 GLU 49 + H ASP 73 OK 43 96 - 45 - 1594=10, 3.0/1586=8...(9) HB VAL 53 - H GLU 49 OK 27 95 - 29 - 1588/2.9=5, 2.1/8131=4...(9) HG3 GLN 71 - H GLU 49 OK 26 97 - 26 - 3.9/8664=4, 5.0/6969=4...(12) HG3 GLN 71 - H ASP 73 OK 25 92 - 27 - 2396/4.6=6, 3.9/8664=6...(8) HG2 MET 82 - H GLU 49 OK 14 100 - 14 - 1588/2.9=3, 1603/3.7=3...(5) HB VAL 53 - H ASP 73 OK 12 88 - 14 - 2396/4.6=4, 2.1/8131=2 HG2 MET 82 - H ASP 73 lone 5 96 - 5 - HB2 GLU 49 - H SER 86 lone 2 38 - 6 - HG3 GLN 71 - H SER 86 lone 1 35 - 3 - HG2 MET 82 - H SER 86 lone 1 38 - 2 - HB VAL 53 - H SER 86 lone 1 32 - 2 - Peak 6616 from nnoeabs.peaks (1.78, 7.83, 121.27 ppm; 3.79 A): 2 out of 30 assignments used, quality = 1.00: * HB3 GLU 49 + H GLU 49 OK 100 100 - 100 - 3.7=100 HB3 GLU 49 + H ASP 73 OK 47 96 - 49 - 1.8/1594=11, 1601=10...(9) HG2 PRO 11 - H GLU 49 OK 24 100 - 25 - 1589/2.9=4, 1597/3.7=4...(10) HB2 ARG 31 - H GLU 49 OK 21 99 - 21 - 1597/3.7=3, 1589/2.9=3...(8) HB3 ARG 31 - H GLU 49 OK 21 99 - 21 - 1597/3.7=3, 1589/2.9=3...(8) HB2 LYS 84 - H GLU 49 OK 13 99 - 13 - 1589/2.9=2, 1597/3.7=2 HB2 ARG 31 - H ASP 73 OK 11 95 - 12 - 1601=2, 1.8/1601=1, 3.0/7011=1 HB3 ARG 31 - H ASP 73 OK 11 95 - 12 - 1601=2, 1.8/1601=1, 3.0/7011=1 HB2 ARG 66 - H GLU 49 lone 10 99 - 10 - 8999/3.7=1, 1589/2.9=1 HB3 LYS 21 - H GLU 49 lone 9 93 - 10 - 4.6/6620=2, 1589/2.9=1 HG2 PRO 11 - H ASP 73 lone 8 96 - 8 - HG3 ARG 25 - H GLU 49 lone 7 89 - 8 - 673/4.6=1 HG2 ARG 25 - H GLU 49 lone 7 83 - 8 - 673/4.6=1 HB2 ARG 66 - H ASP 73 lone 5 94 - 6 - QE MET 76 - H GLU 49 lone 5 99 - 5 - HB2 LYS 84 - H ASP 73 lone 5 94 - 5 - HB3 LYS 21 - H ASP 73 lone 5 87 - 5 - HB2 LYS 84 - H SER 86 lone 3 36 - 9 - 4.6/7235=8 HG3 ARG 25 - H ASP 73 lone 3 82 - 4 - QE MET 76 - H ASP 73 lone 3 95 - 3 - HB3 GLU 49 - H SER 86 lone 3 38 - 7 - HG2 ARG 25 - H ASP 73 lone 3 76 - 3 - HG2 PRO 11 - H SER 86 lone 1 38 - 3 - 7224/4.6=1 HB2 ARG 66 - H SER 86 lone 1 36 - 2 - 7224/4.6=1 HB2 ARG 31 - H SER 86 lone 1 37 - 2 - HB3 ARG 31 - H SER 86 lone 1 37 - 2 - HG3 ARG 25 - H SER 86 lone 0 29 - 2 - HB3 LYS 21 - H SER 86 lone 0 32 - 2 - HG2 ARG 25 - H SER 86 lone 0 26 - 2 - QE MET 76 - H SER 86 lone 0 37 - 1 - Peak 6617 from nnoeabs.peaks (2.20, 7.83, 121.27 ppm; 3.70 A): 4 out of 18 assignments used, quality = 0.94: * HG2 GLU 49 + H GLU 49 OK 68 100 - 69 - 5.2=37, 1.8/1615=17...(7) HG2 GLU 49 + H ASP 73 OK 44 96 - 46 - 1608=12, 1.8/1615=10...(9) HG2 GLU 72 + H ASP 73 OK 43 90 - 48 - 2421/4.6=14, 3.0/2413=14...(5) HG2 GLU 72 + H GLU 49 OK 42 96 - 44 - 3.0/2413=9, 3.0/2420=8...(13) HB VAL 50 - H GLU 49 OK 29 76 - 38 - 3.9/6626=12, 4.4/6620=9...(9) HB2 ARG 16 - H GLU 49 OK 22 71 - 31 - 1590/2.9=3, 1.8/8120=3...(11) HB2 GLU 40 - H GLU 49 OK 22 100 - 22 - 1590/2.9=4, 1598/3.7=2...(11) HB2 GLU 40 - H ASP 73 OK 21 95 - 22 - 1350/3.6=6, 1354/4.6=4...(7) HG2 GLU 40 - H GLU 49 OK 21 100 - 20 - 7950/2.9=3, 1598/3.7=2...(9) HG2 GLU 40 - H ASP 73 OK 20 95 - 21 - 7950/3.6=5, 1369/4.6=4...(7) HB VAL 50 - H ASP 73 OK 14 69 - 20 - 3.9/6626=6, 4.4/6620=5 HB2 ARG 16 - H ASP 73 OK 10 64 - 16 - 3.0/2403=2, 2418/4.6=2...(8) HG2 GLU 49 - H SER 86 lone 2 38 - 5 - HG2 GLU 72 - H SER 86 lone 1 33 - 2 - HB VAL 50 - H SER 86 lone 1 23 - 2 - HB2 GLU 40 - H SER 86 lone 0 37 - 1 - HG2 GLU 40 - H SER 86 lone 0 37 - 1 - HB2 ARG 16 - H SER 86 lone 0 21 - 1 - Peak 6618 from nnoeabs.peaks (2.27, 7.83, 121.27 ppm; 3.67 A): 5 out of 18 assignments used, quality = 0.90: * HG3 GLU 49 + H GLU 49 OK 71 100 - 71 - 5.2=36, 1.8/1608=17...(9) HG3 GLU 49 + H ASP 73 OK 40 96 - 42 - 1.8/1608=11, 1615=10...(7) HB3 MET 42 + H GLU 49 OK 19 100 - 19 - 1591/2.9=4, 1599/3.7=3...(7) HB2 PRO 11 + H GLU 49 OK 17 78 - 22 - 1591/2.9=3, 1599/3.7=3...(10) HG2 MET 42 + H GLU 49 OK 16 87 - 18 - 1591/2.9=3, 1599/3.7=3...(8) HG2 GLU 56 - H GLU 49 lone 8 89 - 9 - 1591/2.9=2, 1599/3.7=1 HG2 GLU 64 - H GLU 49 lone 7 97 - 7 - 1591/2.9=1 HB3 MET 42 - H ASP 73 lone 6 95 - 7 - HG2 GLU 64 - H ASP 73 lone 6 92 - 6 - 3.0/7010=2, 2128/4.6=2 HB2 PRO 11 - H ASP 73 lone 5 72 - 7 - 2387/4.6=1 HG2 MET 42 - H ASP 73 lone 5 80 - 6 - HG2 GLU 56 - H ASP 73 lone 3 82 - 4 - HG3 GLU 49 - H SER 86 lone 2 38 - 5 - HG2 GLU 56 - H SER 86 lone 2 29 - 5 - HB3 MET 42 - H SER 86 lone 1 37 - 2 - HB2 PRO 11 - H SER 86 lone 1 24 - 2 - HG2 MET 42 - H SER 86 lone 0 28 - 1 - HG2 GLU 64 - H SER 86 lone 0 35 - 1 - Peak 6619 from nnoeabs.peaks (8.05, 7.83, 121.27 ppm; 3.46 A): 5 out of 12 assignments used, quality = 0.89: * H VAL 50 + H GLU 49 OK 67 100 - 67 - 4.6=42, 6624/4.6=8...(14) H VAL 50 + H ASP 73 OK 36 96 - 37 - 6626=13, 3.6/1586=7...(8) H LEU 17 + H GLU 49 OK 25 100 - 25 - 1592/2.9=4, 1600/3.7=4...(11) H ASP 18 + H GLU 49 OK 19 81 - 24 - 6626=7, 6624/4.6=3...(7) H LEU 17 + H ASP 73 OK 10 96 - 11 - 3.6/2403=2, 6104/3.6=2 H LYS 26 - H GLU 49 lone 9 99 - 9 - 1600/3.7=1, 1592/2.9=1 H ASP 18 - H ASP 73 lone 6 74 - 8 - 6626=2 H LYS 26 - H ASP 73 lone 4 94 - 4 - H VAL 50 - H SER 86 lone 2 38 - 5 - 6626=1 H LEU 17 - H SER 86 lone 1 37 - 1 - H LYS 26 - H SER 86 lone 0 36 - 1 - H ASP 18 - H SER 86 lone 0 25 - 1 - Peak 6620 from nnoeabs.peaks (7.91, 7.83, 121.27 ppm; 4.06 A): 3 out of 6 assignments used, quality = 0.63: * H LYS 51 + H GLU 49 OK 46 100 - 46 - 6636/4.6=13, 1579/3.6=11...(9) H LYS 51 + H ASP 73 OK 22 96 - 23 - 4.6/6626=6, 6642=6...(6) H ILE 22 + H GLU 49 OK 11 90 - 12 - 6636/4.6=5, 1579/3.6=3...(4) H ILE 22 - H ASP 73 lone 4 84 - 4 - H LYS 51 - H SER 86 lone 1 38 - 3 - H ILE 22 - H SER 86 lone 0 30 - 1 - Peak 6621 from nnoeabs.peaks (8.05, 8.05, 119.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H VAL 50 + H VAL 50 OK 100 100 - 100 H ASP 18 + H ASP 18 OK 56 56 - 100 Peak 6622 from nnoeabs.peaks (3.64, 8.05, 119.29 ppm; 4.45 A): 7 out of 10 assignments used, quality = 0.93: * HA2 GLY 47 + H VAL 50 OK 71 100 - 72 - 8090/3.9=21, 3.6/6624=18...(10) HD3 ARG 16 + H VAL 50 OK 28 65 - 44 - 8152/3.9=9, 3.5/214=8...(14) HA2 GLY 47 + H ASP 18 OK 23 78 - 29 - 3.6/6624=8, 1567=6...(7) HA ILE 38 + H VAL 50 OK 21 78 - 27 - 8152/3.9=5, 6639/4.6=4...(8) HA LYS 21 + H ASP 18 OK 18 46 - 40 - ~309=10, ~311=6, ~442=5...(10) HA2 GLY 44 + H VAL 50 OK 17 99 - 17 - 4.9/8080=9, 8152/3.9=3...(4) HA LYS 21 + H VAL 50 OK 14 68 - 21 - 3.6/6636=7, 438/4.6=3...(6) HD3 ARG 16 - H ASP 18 poor 9 44 - 20 - 3.5/214=4, 6.0/6122=4...(6) HA ILE 38 - H ASP 18 lone 5 54 - 9 - 3.2/8173=1, 4.9/258=1 HA2 GLY 44 - H ASP 18 lone 4 76 - 5 - 4.9/8080=3 Peak 6623 from nnoeabs.peaks (4.09, 8.05, 119.29 ppm; 5.19 A): 3 out of 8 assignments used, quality = 0.94: * HA3 GLY 47 + H VAL 50 OK 85 100 - 86 - 8093/3.9=26, 3.6/6624=24...(13) HA LYS 80 + H VAL 50 OK 37 100 - 37 - ~8141=7, ~7118=6...(11) HA3 GLY 47 + H ASP 18 OK 30 78 - 39 - 3.6/6624=10, 1573=7...(11) HA MET 76 - H VAL 50 OK 22 87 - 25 - 6640/4.6=7, 8154/3.9=5...(7) HA MET 76 - H ASP 18 OK 12 61 - 20 - ~309=6, 3.0/6122=3...(4) HA LYS 80 - H ASP 18 lone 7 78 - 9 - HA ARG 31 - H VAL 50 poor 7 65 - 10 - 3.0/1607=2, 3.0/1607=2 HA ARG 31 - H ASP 18 lone 3 44 - 6 - ~311=2 Peak 6624 from nnoeabs.peaks (8.30, 8.05, 119.29 ppm; 4.69 A): 2 out of 4 assignments used, quality = 0.68: * H ALA 48 + H VAL 50 OK 58 100 - 58 - 6605/4.6=20, 6606=16...(8) H ALA 48 + H ASP 18 OK 24 78 - 31 - 6606=7, 8108/3.0=5...(8) H HIS 4 - H VAL 50 lone 2 65 - 3 - H HIS 4 - H ASP 18 lone 1 44 - 2 - Peak 6625 from nnoeabs.peaks (4.04, 8.05, 119.29 ppm; 5.14 A): 9 out of 22 assignments used, quality = 0.94: * HA ALA 48 + H VAL 50 OK 61 100 - 61 - 2.9/6624=26, 3.6/6626=22...(7) HA ALA 79 + H VAL 50 OK 39 99 - 39 - 1579/4.6=9, ~7106=6...(10) HD3 PRO 11 + H VAL 50 OK 27 97 - 27 - 3.0/6631=4, 2.3/6629=3...(9) HA ALA 48 + H ASP 18 OK 21 78 - 27 - 2.9/6624=11, 3.6/6626=6...(5) HA ILE 33 + H VAL 50 OK 19 99 - 20 - 6641/4.6=3, 4.2/8172=2...(6) HA THR 30 + H VAL 50 OK 18 99 - 18 - 6641/4.6=4, 3.0/6637=2...(6) HB3 SER 24 + H VAL 50 OK 14 78 - 18 - 4.3/6270=7, 7528/3.9=2...(4) HA PHE 74 + H VAL 50 OK 13 96 - 14 - 6641/4.6=3, 6612/4.6=2...(4) HA3 GLY 44 + H VAL 50 OK 11 57 - 20 - 4.9/8080=12, 1.8/6622=4 HA ILE 33 - H ASP 18 poor 8 76 - 11 - 4.2/6128=2, 4.2/8172=1 HA ALA 61 - H VAL 50 poor 7 65 - 10 - 2.1/8148=2, 8443/4.2=1 HA ALA 79 - H ASP 18 lone 6 76 - 8 - 2.1/8147=1 HA ARG 63 - H VAL 50 lone 5 95 - 5 - HD3 PRO 11 - H ASP 18 lone 5 73 - 7 - HB3 SER 24 - H ASP 18 lone 5 54 - 9 - 4.3/6270=4, 624/3.0=1 HA THR 30 - H ASP 18 lone 5 76 - 6 - HA2 GLY 32 - H VAL 50 lone 5 89 - 5 - HA ALA 61 - H ASP 18 lone 4 44 - 9 - 8433/3.0=2, 2.1/8425=2, ~8432=1 HA ARG 63 - H ASP 18 lone 4 69 - 5 - HA2 GLY 32 - H ASP 18 lone 4 63 - 6 - ~309=3 HA PHE 74 - H ASP 18 lone 3 71 - 5 - HA3 GLY 44 - H ASP 18 lone 3 38 - 7 - 4.9/8080=4 Peak 6626 from nnoeabs.peaks (7.83, 8.05, 119.29 ppm; 3.51 A): 3 out of 6 assignments used, quality = 0.84: * H GLU 49 + H VAL 50 OK 69 100 - 69 - 4.6=44, 4.6/6624=9...(14) H ASP 73 + H VAL 50 OK 36 100 - 36 - 6619=10, 1586/3.6=7...(8) H GLU 49 + H ASP 18 OK 20 78 - 25 - 6619=5, 4.6/6624=4...(10) H ASP 73 - H ASP 18 lone 7 78 - 8 - 6619=2, 6619/4.5=1 H SER 86 - H VAL 50 lone 3 60 - 5 - H SER 86 - H ASP 18 lone 1 40 - 1 - Peak 6627 from nnoeabs.peaks (3.96, 8.05, 119.29 ppm; 4.22 A): 3 out of 12 assignments used, quality = 1.00: * HA GLU 49 + H VAL 50 OK 100 100 - 100 - 3.6=100 HA LEU 17 + H ASP 18 OK 77 77 - 100 - 3.6=100 HA LEU 17 + H VAL 50 OK 54 100 - 54 - 251=8, 3.0/263=7...(16) HA ARG 16 - H VAL 50 OK 42 76 - 56 - 3.0/214=8, 8153/3.9=7...(18) HA GLU 72 - H VAL 50 OK 32 95 - 34 - 3.6/6626=9, 2403/4.6=4...(9) HA GLU 49 - H ASP 18 OK 30 78 - 38 - 8123/4.1=7, 2.9/6626=5...(11) HA LYS 37 - H VAL 50 OK 24 89 - 27 - 8153/3.9=4, 251=3...(7) HA ARG 16 - H ASP 18 OK 24 52 - 47 - 193/4.6=11, 3.0/6096=8...(10) HA CYS 54 - H VAL 50 OK 23 100 - 23 - 6643/4.6=4, 8264/3.9=4...(6) HA LYS 37 - H ASP 18 OK 15 63 - 24 - 254/4.1=5, 264/4.1=4...(6) HA GLU 72 - H ASP 18 OK 11 69 - 16 - 193/4.6=4, 6111/4.5=2...(6) HA CYS 54 - H ASP 18 OK 11 78 - 14 - 264/4.1=3, 273/4.1=3...(4) Peak 6628 from nnoeabs.peaks (2.48, 8.05, 119.29 ppm; 3.95 A): 2 out of 8 assignments used, quality = 0.95: * HB2 GLU 49 + H VAL 50 OK 90 100 - 90 - 4.2=82, 3.7/6626=14...(11) HB VAL 53 + H VAL 50 OK 51 95 - 54 - 2.1/6634=8, ~8223=7...(17) HG3 GLN 71 - H VAL 50 OK 29 97 - 29 - 1588/3.6=4, 1775/3.0=3...(13) HG2 MET 82 - H VAL 50 OK 24 100 - 24 - 8921/3.0=4, 1588/3.6=3...(9) HB2 GLU 49 - H ASP 18 OK 22 78 - 29 - 1600/4.5=4, 3.7/6626=4...(10) HB VAL 53 - H ASP 18 poor 9 69 - 14 - 1779/4.1=3, 2.1/6126=2...(4) HG3 GLN 71 - H ASP 18 lone 4 73 - 6 - HG2 MET 82 - H ASP 18 lone 3 78 - 4 - Peak 6629 from nnoeabs.peaks (1.78, 8.05, 119.29 ppm; 4.21 A): 1 out of 20 assignments used, quality = 1.00: * HB3 GLU 49 + H VAL 50 OK 100 100 - 100 - 4.2=100 HG2 PRO 11 - H VAL 50 OK 31 100 - 31 - 1589/3.6=4, 1597/4.2=4...(10) HG3 ARG 25 - H VAL 50 OK 29 89 - 33 - 2.9/655=4, 4.8/6270=4...(12) HG2 ARG 25 - H VAL 50 OK 26 83 - 31 - 2.9/655=4, 4.8/6270=4...(11) HB3 GLU 49 - H ASP 18 OK 24 78 - 31 - 3.7/6626=5, 1.8/1600=4...(10) HB3 LYS 21 - H ASP 18 OK 24 68 - 36 - 311/3.0=10, ~442=6...(12) HB3 LYS 21 - H VAL 50 OK 22 93 - 23 - 4.6/6636=5, 465/4.6=4...(7) HB2 LYS 84 - H VAL 50 OK 19 99 - 19 - 8158/3.9=4, 1589/3.6=2...(7) HB3 ARG 31 - H VAL 50 OK 18 99 - 18 - 1597/4.2=3, 1589/3.6=3...(6) HB2 ARG 31 - H VAL 50 OK 18 99 - 18 - 1597/4.2=3, 1589/3.6=3...(6) HG3 ARG 25 - H ASP 18 OK 13 63 - 20 - 2.9/655=3, 3.9/635=2...(10) QE MET 76 - H VAL 50 OK 11 99 - 11 - 8158/3.9=2, 5.3/6623=2 HG2 ARG 25 - H ASP 18 OK 11 58 - 20 - 2.9/655=3, 3.9/635=2...(10) HB2 LYS 84 - H ASP 18 poor 10 76 - 13 - 311/3.0=3, 3.0/6131=2...(4) HB2 ARG 66 - H VAL 50 lone 9 99 - 9 - 1589/3.6=1, 4.0/6637=1 HB2 ARG 66 - H ASP 18 lone 7 75 - 10 - 311/3.0=3, 4.0/6135=2 HB3 ARG 31 - H ASP 18 lone 7 76 - 10 - 311/3.0=2, ~311=1 HB2 ARG 31 - H ASP 18 lone 7 76 - 10 - 311/3.0=2, ~311=1 HG2 PRO 11 - H ASP 18 lone 6 78 - 7 - QE MET 76 - H ASP 18 lone 6 76 - 7 - 311/3.0=1, 6.1/6122=1 Peak 6630 from nnoeabs.peaks (2.20, 8.05, 119.29 ppm; 3.27 A): 7 out of 12 assignments used, quality = 0.88: HB VAL 50 + H VAL 50 OK 60 76 - 79 - 3.9=60, 2.1/6634=18...(11) * HG2 GLU 49 + H VAL 50 OK 37 100 - 37 - 1609/3.6=10, 3.0/6628=8...(6) HB2 ARG 16 + H VAL 50 OK 24 71 - 34 - 1.8/214=5, 1640/3.9=4...(14) HG2 GLU 72 + H VAL 50 OK 12 96 - 13 - 2422/3.6=4, 1598/4.2=2...(5) HG2 GLU 49 + H ASP 18 OK 11 78 - 14 - 1609/3.6=3, 3.0/1600=2...(6) HB2 GLU 40 + H VAL 50 OK 11 100 - 11 - 1590/3.6=2, 1598/4.2=1...(4) HB VAL 50 + H ASP 18 OK 10 52 - 20 - 2.1/6634=4, 2.1/6635=3...(7) HG2 GLU 40 - H VAL 50 lone 10 100 - 10 - 7950/3.6=2, 1598/4.2=1 HB2 ARG 16 - H ASP 18 poor 9 48 - 19 - 4.1/6096=4, 204/4.5=3...(6) HB2 GLU 40 - H ASP 18 lone 5 77 - 7 - 1350/3.6=3, 2.9/141=1 HG2 GLU 40 - H ASP 18 lone 4 77 - 6 - 7950/3.6=2 HG2 GLU 72 - H ASP 18 lone 3 71 - 4 - 2422/3.6=1 Peak 6631 from nnoeabs.peaks (2.27, 8.05, 119.29 ppm; 4.36 A): 6 out of 12 assignments used, quality = 0.90: * HG3 GLU 49 + H VAL 50 OK 57 100 - 57 - 1591/3.6=17, 3.0/6628=13...(11) HB3 MET 42 + H VAL 50 OK 39 100 - 39 - 4.3/7995=9, 8043/3.9=7...(10) HG2 MET 42 + H VAL 50 OK 36 87 - 41 - 3.3/7995=11, 8031/3.9=8...(9) HB2 PRO 11 + H VAL 50 OK 19 78 - 25 - 1591/3.6=4, 1599/4.2=4...(8) HG3 GLU 49 + H ASP 18 OK 18 78 - 23 - 1616/3.6=4, 3.0/1600=4...(8) HG2 GLU 56 + H VAL 50 OK 10 89 - 12 - 1591/3.6=2, 1599/4.2=1...(4) HG2 GLU 64 - H ASP 18 poor 7 73 - 10 - 2126/3.0=3, ~2133=2...(5) HG2 MET 42 - H ASP 18 poor 7 61 - 11 - 3.3/7995=4, 8032/4.1=2 HG2 GLU 64 - H VAL 50 lone 7 97 - 7 - 1591/3.6=1, 1599/4.2=1 HB3 MET 42 - H ASP 18 lone 6 77 - 8 - 4.3/7995=3 HB2 PRO 11 - H ASP 18 lone 4 54 - 7 - 7274/6128=1 HG2 GLU 56 - H ASP 18 lone 3 63 - 4 - Peak 6632 from nnoeabs.peaks (3.43, 8.05, 119.29 ppm; 3.58 A): 2 out of 6 assignments used, quality = 1.00: * HA VAL 50 + H VAL 50 OK 100 100 - 100 - 3.0=100 HA VAL 78 + H VAL 50 OK 45 99 - 46 - 1622=8, 1639/3.9=6...(15) HD3 PRO 43 - H VAL 50 OK 32 100 - 32 - 1639/3.9=4, 1645/3.9=4...(14) HA VAL 50 - H ASP 18 OK 20 78 - 26 - 3.6/6636=4, 3.2/6634=4...(9) HA VAL 78 - H ASP 18 lone 6 75 - 9 - 8834/4.1=1, 1622=1, 1622/4.5=1 HD3 PRO 43 - H ASP 18 lone 3 78 - 4 - Peak 6633 from nnoeabs.peaks (2.22, 8.05, 119.29 ppm; 3.23 A): 4 out of 18 assignments used, quality = 0.92: * HB VAL 50 + H VAL 50 OK 78 100 - 78 - 3.9=57, 2.1/6634=17...(10) HB2 ARG 16 + H VAL 50 OK 36 100 - 36 - 1640/3.9=5, 1.8/214=5...(14) HB VAL 78 + H VAL 50 OK 27 99 - 27 - 3.0/6632=5, ~2606=3...(10) HG2 GLU 49 + H VAL 50 OK 26 76 - 34 - 3.0/6628=8, 1609/3.6=7...(7) HG2 GLN 71 - H VAL 50 OK 17 97 - 18 - 1.8/6628=3, 1646/3.9=2...(8) HB2 ARG 16 - H ASP 18 OK 16 78 - 21 - 6105/4.5=5, 4.1/6096=4...(6) HB VAL 50 - H ASP 18 OK 16 78 - 21 - 2.1/6634=4, 1632=3...(7) HG2 GLU 72 - H VAL 50 OK 11 97 - 12 - 2422/3.6=4, 1598/4.2=1...(5) HB2 GLU 40 - H VAL 50 lone 9 87 - 10 - 1350/3.6=2, 1598/4.2=1 HG2 GLU 40 - H VAL 50 lone 8 87 - 9 - 7950/3.6=2, 1598/4.2=1 HB2 PRO 11 - H VAL 50 poor 7 68 - 11 - 2.3/6629=2, 3.0/6625=1 HG2 GLU 49 - H ASP 18 poor 7 52 - 13 - 3.0/1600=2, 1609/3.6=2...(7) HB2 GLU 40 - H ASP 18 lone 4 61 - 7 - 1350/3.6=3, 6105/4.5=1 HB VAL 78 - H ASP 18 lone 4 76 - 5 - HG2 GLU 40 - H ASP 18 lone 3 61 - 6 - 7950/3.6=2, 6105/4.5=1 HG2 GLU 72 - H ASP 18 lone 3 72 - 4 - 2422/3.6=1 HG2 GLN 71 - H ASP 18 lone 3 72 - 4 - HB2 PRO 11 - H ASP 18 lone 1 46 - 3 - Peak 6634 from nnoeabs.peaks (1.07, 8.05, 119.29 ppm; 3.05 A): 4 out of 8 assignments used, quality = 0.86: * QG2 VAL 50 + H VAL 50 OK 73 100 - 73 - 3.9=49, 1639/3.0=13...(13) QG1 VAL 53 + H VAL 50 OK 26 71 - 36 - 2.1/6628=4, 8224/3.0=4...(17) QG2 VAL 50 + H ASP 18 OK 18 78 - 24 - 1638=5, 1638/4.5=4...(7) HB2 LEU 35 + H VAL 50 OK 13 99 - 13 - 1647/3.9=3, 1635/3.9=2...(4) QG1 VAL 53 - H ASP 18 lone 5 48 - 10 - 1791/4.1=2, 8239/3.6=2 QD2 LEU 29 - H VAL 50 lone 4 60 - 7 - 1647/3.9=1, 2.1/6635=1 HB2 LEU 35 - H ASP 18 lone 3 76 - 4 - QD2 LEU 29 - H ASP 18 lone 1 40 - 3 - Peak 6635 from nnoeabs.peaks (0.99, 8.05, 119.29 ppm; 3.69 A): 2 out of 12 assignments used, quality = 0.97: * QG1 VAL 50 + H VAL 50 OK 94 100 - 94 - 3.9=86, 2.1/6634=21...(10) QG2 ILE 19 + H VAL 50 OK 45 100 - 45 - 7376/4.6=9, 7375=7...(11) QG1 VAL 50 - H ASP 18 OK 29 78 - 37 - 8144/4.6=10, 2.1/6634=5...(8) QG2 ILE 19 - H ASP 18 OK 25 77 - 33 - 4.0/6134=8, 7375/4.5=5...(9) HG13 ILE 22 - H VAL 50 OK 22 90 - 24 - 568/4.6=5, 4.6/6636=4...(9) HG13 ILE 38 - H VAL 50 OK 21 100 - 21 - 1642/3.9=4, 6648/4.6=3...(7) QD1 LEU 29 - H VAL 50 OK 13 100 - 12 - 1642/3.9=2, 1626/3.0=1...(5) HG13 ILE 22 - H ASP 18 OK 10 65 - 16 - 6147/4.6=4, ~7364=2...(6) HG13 ILE 38 - H ASP 18 poor 8 78 - 10 - 6147/4.6=3 QD1 LEU 29 - H ASP 18 lone 6 77 - 7 - 7623/3.0=1, 6147/4.6=1 QG2 VAL 69 - H VAL 50 lone 6 87 - 6 - QG2 VAL 69 - H ASP 18 lone 3 61 - 5 - 2323/3.0=1 Peak 6636 from nnoeabs.peaks (7.91, 8.05, 119.29 ppm; 3.50 A): 3 out of 4 assignments used, quality = 0.81: * H LYS 51 + H VAL 50 OK 69 100 - 69 - 4.6=44, 1637/3.9=12...(12) H ILE 22 + H VAL 50 OK 24 90 - 27 - 1649/3.9=5, 1643/3.9=5...(8) H LYS 51 + H ASP 18 OK 21 78 - 27 - 6644=8, 6644/4.5=4...(8) H ILE 22 - H ASP 18 poor 8 65 - 13 - 6197/3.0=4, 3.6/6622=1 Peak 6637 from nnoeabs.peaks (8.20, 8.05, 119.29 ppm; 4.19 A): 6 out of 14 assignments used, quality = 0.91: * H GLY 52 + H VAL 50 OK 48 100 - 48 - 6665/4.6=18, 6664/3.0=10...(8) H LEU 20 + H VAL 50 OK 40 92 - 44 - 8143/3.9=8, 4.1/7375=7...(11) H LEU 20 + H ASP 18 OK 36 66 - 54 - 6158/4.6=19, 7352/3.0=9...(12) HE22 GLN 71 + H VAL 50 OK 25 83 - 31 - 1593/3.6=4, 3.5/6628=4...(12) H VAL 53 + H VAL 50 OK 24 63 - 39 - 6681/3.0=8, 4.0/6628=6...(11) H GLY 52 + H ASP 18 OK 21 78 - 27 - 6662/3.6=7, 4.5/6636=4...(6) H LYS 84 - H VAL 50 OK 17 100 - 17 - 1593/3.6=3, 8143/3.9=2...(5) H LYS 84 - H ASP 18 OK 16 78 - 20 - 7352/3.0=5, 6151/4.6=3...(7) H THR 30 - H VAL 50 OK 15 90 - 16 - 6358/3.9=3, 6658/4.6=2...(7) H ARG 66 - H VAL 50 OK 12 98 - 13 - 1593/3.6=2, 8143/3.9=2 H ARG 66 - H ASP 18 poor 10 74 - 13 - 7352/3.0=4, 6151/4.6=3 H VAL 53 - H ASP 18 poor 6 42 - 14 - 6689/4.1=3, 6680/3.6=3...(5) HE22 GLN 71 - H ASP 18 lone 3 58 - 6 - H THR 30 - H ASP 18 lone 3 65 - 5 - Peak 6638 from nnoeabs.peaks (7.91, 7.91, 119.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 51 + H LYS 51 OK 100 100 - 100 Peak 6639 from nnoeabs.peaks (3.64, 7.91, 119.02 ppm; 5.67 A): 5 out of 5 assignments used, quality = 0.93: * HA2 GLY 47 + H LYS 51 OK 74 100 - 74 - 8090/4.4=28, 1.8/6640=27...(7) HA ILE 38 + H LYS 51 OK 44 78 - 56 - 3.8/6648=7, 3.2/6652=6...(20) HA LYS 21 + H LYS 51 OK 29 68 - 43 - 3.0/453=9, 3.0/465=9...(9) HD3 ARG 16 + H LYS 51 OK 23 65 - 36 - 8152/4.4=12, 3.5/6646=8...(6) HA2 GLY 44 + H LYS 51 OK 12 99 - 12 - 8152/4.4=4, 6622/4.6=3 Peak 6640 from nnoeabs.peaks (4.09, 7.91, 119.02 ppm; 4.95 A): 3 out of 4 assignments used, quality = 0.75: * HA3 GLY 47 + H LYS 51 OK 61 100 - 61 - 8093/4.4=22, 8094/4.4=14...(9) HA MET 76 + H LYS 51 OK 25 87 - 29 - 3.0/1665=5, 8154/4.4=4...(9) HA LYS 80 + H LYS 51 OK 16 100 - 16 - 6623/4.6=4, 1631/4.4=4 HA ARG 31 - H LYS 51 lone 4 65 - 5 - Peak 6641 from nnoeabs.peaks (4.04, 7.91, 119.02 ppm; 4.06 A): 5 out of 11 assignments used, quality = 0.82: * HA ALA 48 + H LYS 51 OK 51 100 - 51 - 1579=17, 3.6/6620=14...(14) HA ALA 79 + H LYS 51 OK 33 99 - 34 - 1579=11, 1676/4.0=5...(13) HA THR 30 + H LYS 51 OK 22 99 - 22 - 1676/4.0=4, 3.0/6659=3...(8) HA ILE 33 + H LYS 51 OK 15 99 - 15 - 6661/4.5=3, 4.2/8190=2...(4) HA PHE 74 + H LYS 51 OK 15 96 - 16 - 1676/4.0=3, 6661/4.5=2...(5) HB3 SER 24 - H LYS 51 poor 10 78 - 12 - 4.1/6241=3, 7528/4.4=1 HD3 PRO 11 - H LYS 51 lone 9 97 - 9 - 6625/4.6=1, 8171/3.6=1 HA ARG 63 - H LYS 51 lone 4 95 - 4 - HA2 GLY 32 - H LYS 51 lone 4 89 - 4 - HA ALA 61 - H LYS 51 lone 4 65 - 5 - HA3 GLY 44 - H LYS 51 lone 3 57 - 4 - 1.8/6639=1 Peak 6642 from nnoeabs.peaks (7.83, 7.91, 119.02 ppm; 5.80 A): 2 out of 3 assignments used, quality = 0.85: * H GLU 49 + H LYS 51 OK 73 100 - 74 - 6620=27, 4.6/6636=23...(11) H ASP 73 + H LYS 51 OK 42 100 - 42 - 6620=13, 6626/4.6=11...(9) H SER 86 - H LYS 51 lone 5 60 - 7 - Peak 6643 from nnoeabs.peaks (3.96, 7.91, 119.02 ppm; 5.68 A): 3 out of 6 assignments used, quality = 0.97: HA CYS 54 + H LYS 51 OK 87 100 - 87 - ~6695=28, ~1807=27...(14) * HA GLU 49 + H LYS 51 OK 61 100 - 62 - 3.6/6636=26, 2.9/6620=25...(9) HA LEU 17 + H LYS 51 OK 50 100 - 50 - 3.0/6644=11, 6662/4.5=9...(11) HA ARG 16 - H LYS 51 OK 39 76 - 52 - 3.6/6644=11, 8153/4.4=10...(12) HA LYS 37 - H LYS 51 OK 39 89 - 43 - 4.9/6639=6, ~8179=6...(15) HA GLU 72 - H LYS 51 OK 31 95 - 33 - 3.6/6620=12, 8718/4.4=4...(9) Peak 6644 from nnoeabs.peaks (8.05, 7.91, 119.02 ppm; 3.46 A): 3 out of 4 assignments used, quality = 0.81: * H VAL 50 + H LYS 51 OK 67 100 - 67 - 4.6=42, 3.9/1637=11...(12) H LEU 17 + H LYS 51 OK 28 100 - 28 - 1638/4.4=5, 1644/4.4=4...(9) H ASP 18 + H LYS 51 OK 19 81 - 24 - 6636=8, 6634/4.4=2...(7) H LYS 26 - H LYS 51 lone 9 99 - 9 - 1644/4.4=2, 1638/4.4=2 Peak 6645 from nnoeabs.peaks (3.43, 7.91, 119.02 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 50 + H LYS 51 OK 100 100 - 100 - 3.6=100 HA VAL 78 + H LYS 51 OK 53 99 - 54 - 1627=11, 1639/4.4=8...(14) HD3 PRO 43 - H LYS 51 OK 24 100 - 24 - 1639/4.4=6, 1645/4.4=6...(5) Peak 6646 from nnoeabs.peaks (2.22, 7.91, 119.02 ppm; 3.41 A): 5 out of 9 assignments used, quality = 0.87: * HB VAL 50 + H LYS 51 OK 69 100 - 69 - 4.4=46, 2.1/6647=15...(10) HB2 ARG 16 + H LYS 51 OK 28 100 - 28 - 1637=6, 1640/4.4=4...(9) HB VAL 78 + H LYS 51 OK 25 99 - 26 - 3.0/6645=5, 2.1/6655=3...(7) HG2 GLN 71 + H LYS 51 OK 15 97 - 16 - 3.5/6659=3, ~8183=2...(6) HG2 GLU 49 + H LYS 51 OK 11 76 - 14 - 5.2/6620=6, 4.0/6643=2...(4) HG2 GLU 72 - H LYS 51 lone 5 97 - 5 - 3.9/6643=1 HB2 GLU 40 - H LYS 51 lone 5 87 - 6 - HB2 PRO 11 - H LYS 51 lone 4 68 - 6 - 3.0/6641=1 HG2 GLU 40 - H LYS 51 lone 4 87 - 4 - Peak 6647 from nnoeabs.peaks (1.07, 7.91, 119.02 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.96: * QG2 VAL 50 + H LYS 51 OK 96 100 - 96 - 4.4=88, 2.1/1637=24...(14) QG1 VAL 53 - H LYS 51 OK 31 71 - 44 - 4.0/6659=8, 8224/3.6=7...(13) HB2 LEU 35 - H LYS 51 OK 18 99 - 18 - 1647/4.4=5, 1635/4.4=4...(4) QD2 LEU 29 - H LYS 51 poor 7 60 - 12 - 2.1/6648=2, 1647/4.4=2...(4) Peak 6648 from nnoeabs.peaks (0.99, 7.91, 119.02 ppm; 3.48 A): 3 out of 6 assignments used, quality = 0.96: * QG1 VAL 50 + H LYS 51 OK 80 100 - 80 - 4.4=51, 2.1/1637=17...(12) QG2 ILE 19 + H LYS 51 OK 64 100 - 64 - 7385/3.0=17, 7376=15...(17) HG13 ILE 22 + H LYS 51 OK 47 90 - 52 - 568=9, 2.1/576=8...(18) HG13 ILE 38 - H LYS 51 OK 37 100 - 37 - 8185/3.0=4, 1.8/6650=4...(17) QD1 LEU 29 - H LYS 51 OK 13 100 - 13 - 1642/4.4=2, 2.1/6647=1...(4) QG2 VAL 69 - H LYS 51 lone 4 87 - 5 - Peak 6649 from nnoeabs.peaks (3.52, 7.91, 119.02 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 51 + H LYS 51 OK 100 100 - 100 - 3.0=100 Peak 6650 from nnoeabs.peaks (1.64, 7.91, 119.02 ppm; 3.31 A): 4 out of 15 assignments used, quality = 0.93: * HB2 LYS 51 + H LYS 51 OK 81 100 - 81 - 4.0=56, 1.8/1677=21...(14) HG12 ILE 22 + H LYS 51 OK 31 71 - 44 - 1.8/568=8, 2.1/576=7...(12) HG LEU 20 + H LYS 51 OK 26 93 - 28 - 8164/4.4=4, 2.1/6652=3...(12) HG12 ILE 38 + H LYS 51 OK 25 90 - 28 - 1.8/6648=5, 8164/4.4=3...(8) HB3 MET 76 - H LYS 51 OK 20 99 - 20 - 1665=4, 1666/3.0=4...(6) HD3 LYS 21 - H LYS 51 OK 16 99 - 16 - 3.6/453=3, 3.6/465=3...(4) HD2 LYS 21 - H LYS 51 OK 16 99 - 16 - 3.6/453=3, 3.6/465=3...(4) HG3 ARG 66 - H LYS 51 lone 7 99 - 7 - HD3 LYS 37 - H LYS 51 poor 8 73 - 10 - HB3 LYS 37 - H LYS 51 poor 7 60 - 12 - 1666/3.0=2, 1665=2, 3.0/6643=1 HG2 ARG 66 - H LYS 51 lone 7 99 - 7 - HG LEU 62 - H LYS 51 lone 7 100 - 7 - 2.1/8458=2, 2.1/8190=1 HD3 LYS 84 - H LYS 51 lone 5 65 - 7 - 8159/4.4=1 HD2 LYS 84 - H LYS 51 lone 5 63 - 7 - 8159/4.4=1 HG3 ARG 31 - H LYS 51 lone 3 92 - 3 - Peak 6651 from nnoeabs.peaks (1.32, 7.91, 119.02 ppm; 3.22 A): 3 out of 3 assignments used, quality = 0.93: * HB3 LYS 51 + H LYS 51 OK 74 100 - 74 - 4.0=52, 1.8/1665=13...(13) HD2 LYS 51 + H LYS 51 OK 48 78 - 61 - 6.2=14, 3.9/1677=12...(18) HD3 LYS 51 + H LYS 51 OK 46 76 - 61 - 6.2=14, 3.9/1677=12...(18) Peak 6652 from nnoeabs.peaks (0.76, 7.91, 119.02 ppm; 3.74 A): 3 out of 6 assignments used, quality = 0.99: HG3 LYS 51 + H LYS 51 OK 85 100 - 85 - 5.0=42, 3.0/1677=20...(23) * HG2 LYS 51 + H LYS 51 OK 85 100 - 85 - 5.0=42, 3.0/1677=20...(23) QD1 ILE 22 + H LYS 51 OK 58 99 - 58 - 576=12, 2.1/568=10...(19) QG2 ILE 38 - H LYS 51 OK 43 100 - 43 - 7881/4.4=5, 3.1/6648=4...(18) QD2 LEU 20 - H LYS 51 OK 38 100 - 38 - 2.1/6650=4, 8176/4.4=4...(15) QD1 LEU 17 - H LYS 51 OK 14 63 - 22 - 4.5/6644=5, 7320/4.4=3...(8) Peak 6653 from nnoeabs.peaks (0.76, 7.91, 119.02 ppm; 3.74 A): 3 out of 6 assignments used, quality = 0.99: * HG3 LYS 51 + H LYS 51 OK 85 100 - 85 - 5.0=42, 3.0/1677=20...(23) HG2 LYS 51 + H LYS 51 OK 85 100 - 85 - 5.0=42, 3.0/1677=20...(23) QD1 ILE 22 + H LYS 51 OK 58 100 - 58 - 576=12, 2.1/568=10...(19) QG2 ILE 38 - H LYS 51 OK 43 100 - 43 - 7881/4.4=5, 3.1/6648=4...(18) QD2 LEU 20 - H LYS 51 OK 38 100 - 39 - 2.1/6650=4, 8176/4.4=4...(15) QD1 LEU 17 - H LYS 51 OK 14 65 - 22 - 4.5/6644=5, 7320/4.4=3...(8) Peak 6654 from nnoeabs.peaks (1.30, 7.91, 119.02 ppm; 3.39 A): 3 out of 6 assignments used, quality = 0.96: HD3 LYS 51 + H LYS 51 OK 66 100 - 66 - 6.2=16, 3.9/1677=13...(18) * HD2 LYS 51 + H LYS 51 OK 66 100 - 66 - 6.2=16, 3.9/1677=13...(18) HB3 LYS 51 + H LYS 51 OK 62 78 - 80 - 4.0=60, 1.8/1665=15...(13) QG2 VAL 78 - H LYS 51 OK 22 76 - 29 - 3.2/6645=5, 2.1/6646=5...(9) QG2 THR 30 - H LYS 51 lone 8 78 - 10 - 3.2/6641=3, 4.0/6659=2 HG2 LYS 37 - H LYS 51 lone 7 71 - 10 - 4.0/6643=1, 3.0/1665=1 Peak 6655 from nnoeabs.peaks (1.30, 7.91, 119.02 ppm; 3.39 A): 3 out of 6 assignments used, quality = 0.96: * HD3 LYS 51 + H LYS 51 OK 66 100 - 66 - 6.2=16, 3.9/1677=13...(18) HD2 LYS 51 + H LYS 51 OK 66 100 - 66 - 6.2=16, 3.9/1677=13...(18) HB3 LYS 51 + H LYS 51 OK 61 76 - 80 - 4.0=60, 1.8/1665=15...(13) QG2 VAL 78 - H LYS 51 OK 23 78 - 29 - 3.2/6645=5, 2.1/6646=5...(9) QG2 THR 30 - H LYS 51 lone 8 81 - 10 - 3.2/6641=3, 4.0/6659=2 HG2 LYS 37 - H LYS 51 poor 7 73 - 10 - 4.0/6643=1, 3.0/1665=1 Peak 6658 from nnoeabs.peaks (8.20, 7.91, 119.02 ppm; 3.37 A): 5 out of 7 assignments used, quality = 0.86: * H GLY 52 + H LYS 51 OK 65 100 - 65 - 4.5=43, 4.4/1677=11...(13) H LEU 20 + H LYS 51 OK 32 92 - 35 - 4.1/7376=8, 8143/4.4=5...(12) H VAL 53 + H LYS 51 OK 21 63 - 33 - 4.6/6665=11, 6683/3.0=8...(10) HE22 GLN 71 + H LYS 51 OK 15 83 - 18 - 3.5/6646=2, 1660/3.0=2...(9) H THR 30 + H LYS 51 OK 14 90 - 15 - 3.0/6641=3, 1660/3.0=1...(5) H ARG 66 - H LYS 51 lone 8 98 - 8 - 1660/3.0=1 H LYS 84 - H LYS 51 lone 7 100 - 7 - 8143/4.4=1 Peak 6659 from nnoeabs.peaks (8.17, 7.91, 119.02 ppm; 3.76 A): 6 out of 7 assignments used, quality = 0.88: * H VAL 53 + H LYS 51 OK 49 100 - 49 - 6683/3.0=17, 4.6/6665=14...(10) H GLY 52 + H LYS 51 OK 47 63 - 75 - 4.5=60, 4.4/1677=14...(12) HE22 GLN 71 + H LYS 51 OK 22 99 - 22 - 8707/4.4=3, 3.5/6646=3...(10) H SER 24 + H LYS 51 OK 20 100 - 20 - 4.6/6224=4, 6241=3...(7) H THR 30 + H LYS 51 OK 17 96 - 18 - 3.0/6641=3, 6358/4.4=2...(5) H HIS 23 + H LYS 51 OK 17 57 - 30 - 6224=6, 3.6/532=6...(8) H LYS 84 - H LYS 51 lone 3 63 - 5 - Peak 6660 from nnoeabs.peaks (8.20, 8.20, 107.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 52 + H GLY 52 OK 100 100 - 100 Peak 6661 from nnoeabs.peaks (4.04, 8.20, 107.48 ppm; 4.46 A): 5 out of 11 assignments used, quality = 0.74: * HA ALA 48 + H GLY 52 OK 31 100 - 31 - 1579/4.5=11, 1581/4.4=8...(5) HA ILE 33 + H GLY 52 OK 26 99 - 27 - 7717/3.0=3, 3.0/7693=2...(11) HA THR 30 + H GLY 52 OK 25 99 - 25 - 1676/4.4=4, 6641/4.5=3...(8) HA ALA 79 + H GLY 52 OK 20 99 - 21 - 1579/4.5=7, 1676/4.4=5 HA PHE 74 + H GLY 52 OK 16 96 - 17 - 1676/4.4=3, 6641/4.5=2...(5) HA ALA 61 - H GLY 52 poor 8 65 - 11 - 2.1/8426=2, 8430=2 HA ARG 63 - H GLY 52 lone 7 95 - 7 - 3.6/8508=2 HD3 PRO 11 - H GLY 52 lone 7 97 - 7 - 6641/4.5=1 HA2 GLY 32 - H GLY 52 lone 5 89 - 6 - HB3 SER 24 - H GLY 52 lone 5 78 - 6 - 6641/4.5=1, 622/4.6=1 HA3 GLY 44 - H GLY 52 lone 4 57 - 7 - 3.6/6678=4 Peak 6662 from nnoeabs.peaks (3.96, 8.20, 107.48 ppm; 3.78 A): 5 out of 6 assignments used, quality = 0.76: HA CYS 54 + H GLY 52 OK 37 100 - 37 - 3.0/6678=13, 3.6/8260=9...(6) * HA GLU 49 + H GLY 52 OK 30 100 - 31 - 1593=9, 3.0/8192=4...(7) HA LEU 17 + H GLY 52 OK 29 100 - 29 - 259=6, 3.0/8193=3...(9) HA LYS 37 + H GLY 52 OK 13 89 - 14 - 259=2, 6680/4.6=2, 6643/4.5=1 HA ARG 16 + H GLY 52 OK 11 76 - 14 - 6680/4.6=2, 6643/4.5=1...(4) HA GLU 72 - H GLY 52 lone 9 95 - 10 - 6643/4.5=1, 3.6/8134=1 Peak 6664 from nnoeabs.peaks (3.43, 8.20, 107.48 ppm; 5.54 A): 3 out of 3 assignments used, quality = 0.84: * HA VAL 50 + H GLY 52 OK 64 100 - 64 - 3.6/6665=34, 6681/4.6=14...(12) HA VAL 78 + H GLY 52 OK 43 99 - 44 - 6681/4.6=14, 6645/4.5=10...(10) HD3 PRO 43 + H GLY 52 OK 23 100 - 23 - 6681/4.6=8, 6645/4.5=5...(6) Peak 6665 from nnoeabs.peaks (7.91, 8.20, 107.48 ppm; 3.39 A): 2 out of 2 assignments used, quality = 0.76: * H LYS 51 + H GLY 52 OK 67 100 - 68 - 4.5=44, 1677/4.4=11...(14) H ILE 22 + H GLY 52 OK 26 90 - 29 - 1650/3.6=6, 1677/4.4=5...(9) Peak 6666 from nnoeabs.peaks (3.52, 8.20, 107.48 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 51 + H GLY 52 OK 100 100 - 100 - 3.6=100 Peak 6667 from nnoeabs.peaks (1.64, 8.20, 107.48 ppm; 3.58 A): 7 out of 15 assignments used, quality = 0.93: * HB2 LYS 51 + H GLY 52 OK 77 100 - 77 - 4.4=53, 1.8/6668=18...(9) HG LEU 20 + H GLY 52 OK 36 93 - 38 - 2.1/420=5, 3.0/387=5...(14) HG12 ILE 38 + H GLY 52 OK 19 90 - 21 - 1652/3.6=2, 1.8/8194=2...(8) HB3 MET 76 + H GLY 52 OK 13 99 - 13 - 1666/3.6=4, 1665/4.5=2...(4) HG12 ILE 22 + H GLY 52 OK 12 71 - 17 - 4.6/6665=5, 2.1/6669=3...(5) HG3 ARG 66 + H GLY 52 OK 11 99 - 10 - 2238=1, 1.8/2229=1...(4) HG2 ARG 66 + H GLY 52 OK 11 99 - 10 - 2229=1, 1.8/2229=1...(4) HD2 LYS 21 - H GLY 52 lone 8 99 - 8 - 6.1/6178=1, 6650/4.5=1 HD3 LYS 21 - H GLY 52 lone 8 99 - 8 - 6.1/6178=1, 6650/4.5=1 HB3 LYS 37 - H GLY 52 poor 7 60 - 11 - 3.0/6662=3, 1666/3.6=2...(4) HD3 LYS 37 - H GLY 52 lone 7 73 - 9 - 4.8/6662=1, 3.0/6672=1 HG LEU 62 - H GLY 52 lone 4 100 - 4 - HD3 LYS 84 - H GLY 52 lone 4 65 - 5 - HD2 LYS 84 - H GLY 52 lone 3 63 - 5 - HG3 ARG 31 - H GLY 52 lone 3 92 - 3 - Peak 6668 from nnoeabs.peaks (1.32, 8.20, 107.48 ppm; 3.86 A): 3 out of 3 assignments used, quality = 0.92: * HB3 LYS 51 + H GLY 52 OK 83 100 - 83 - 4.4=66, 4.0/6665=18...(11) HD2 LYS 51 + H GLY 52 OK 32 78 - 42 - 3.9/6667=9, 6.2/6665=8...(9) HD3 LYS 51 + H GLY 52 OK 31 76 - 41 - 3.9/6667=9, 6.2/6665=8...(9) Peak 6669 from nnoeabs.peaks (0.76, 8.20, 107.48 ppm; 4.55 A): 3 out of 6 assignments used, quality = 0.97: HG3 LYS 51 + H GLY 52 OK 74 100 - 74 - 3.0/6668=22, 5.0/6665=19...(14) * HG2 LYS 51 + H GLY 52 OK 74 100 - 74 - 3.0/6668=22, 5.0/6665=19...(14) QD2 LEU 20 + H GLY 52 OK 60 100 - 60 - 2.1/420=8, 2.1/6667=7...(18) QD1 ILE 22 - H GLY 52 OK 39 99 - 39 - 576/4.5=9, 4.9/6665=7...(9) QG2 ILE 38 - H GLY 52 OK 38 100 - 38 - 1654/3.6=4, 1681/4.4=4...(10) QD1 LEU 17 - H GLY 52 OK 20 63 - 32 - 3.9/6662=7, 3.1/8193=5...(9) Peak 6670 from nnoeabs.peaks (0.76, 8.20, 107.48 ppm; 4.55 A): 3 out of 6 assignments used, quality = 0.97: * HG3 LYS 51 + H GLY 52 OK 74 100 - 74 - 3.0/6668=22, 5.0/6665=19...(14) HG2 LYS 51 + H GLY 52 OK 74 100 - 74 - 3.0/6668=22, 5.0/6665=19...(14) QD2 LEU 20 + H GLY 52 OK 60 100 - 60 - 2.1/420=8, 2.1/6667=7...(18) QD1 ILE 22 - H GLY 52 OK 39 100 - 39 - 576/4.5=9, 4.9/6665=7...(9) QG2 ILE 38 - H GLY 52 OK 38 100 - 38 - 1654/3.6=4, 1681/4.4=4...(10) QD1 LEU 17 - H GLY 52 OK 21 65 - 32 - 3.9/6662=7, 3.1/8193=5...(9) Peak 6671 from nnoeabs.peaks (1.30, 8.20, 107.48 ppm; 4.09 A): 5 out of 6 assignments used, quality = 0.94: HB3 LYS 51 + H GLY 52 OK 70 78 - 90 - 4.4=79, 4.0/6665=20...(11) HD3 LYS 51 + H GLY 52 OK 48 100 - 48 - 6.2/6665=10, 3.9/6667=10...(9) * HD2 LYS 51 + H GLY 52 OK 48 100 - 48 - 6.2/6665=10, 3.9/6667=10...(9) QG2 VAL 78 + H GLY 52 OK 18 76 - 24 - 3.2/6664=6, 8842/4.6=3...(5) QG2 THR 30 + H GLY 52 OK 13 78 - 17 - 3.2/6661=4, 2.1/915=2...(5) HG2 LYS 37 - H GLY 52 poor 8 71 - 12 - 4.0/6662=3, 1657/3.6=1...(4) Peak 6672 from nnoeabs.peaks (1.30, 8.20, 107.48 ppm; 4.09 A): 5 out of 6 assignments used, quality = 0.94: HB3 LYS 51 + H GLY 52 OK 68 76 - 90 - 4.4=79, 4.0/6665=20...(11) * HD3 LYS 51 + H GLY 52 OK 48 100 - 48 - 6.2/6665=10, 3.9/6667=10...(9) HD2 LYS 51 + H GLY 52 OK 48 100 - 48 - 6.2/6665=10, 3.9/6667=10...(9) QG2 VAL 78 + H GLY 52 OK 19 78 - 25 - 3.2/6664=6, 8842/4.6=3...(5) QG2 THR 30 + H GLY 52 OK 14 81 - 17 - 3.2/6661=4, 2.1/915=2...(5) HG2 LYS 37 - H GLY 52 poor 9 73 - 12 - 4.0/6662=3, 1657/3.6=1...(4) Peak 6673 from nnoeabs.peaks (2.71, 8.20, 107.48 ppm; 6.50 A): 3 out of 4 assignments used, quality = 0.94: HE3 LYS 51 + H GLY 52 OK 72 100 - 72 - 4.9/6668=25, 7.4/6665=21...(7) * HE2 LYS 51 + H GLY 52 OK 72 100 - 72 - 4.9/6668=25, 7.4/6665=21...(7) HG3 MET 82 + H GLY 52 OK 19 99 - 20 - 1.8/8192=5, 8920/6664=2...(6) HB3 ASP 85 - H GLY 52 lone 7 96 - 7 - 4.0/7222=1 Peak 6674 from nnoeabs.peaks (2.71, 8.20, 107.48 ppm; 6.50 A): 3 out of 4 assignments used, quality = 0.94: * HE3 LYS 51 + H GLY 52 OK 72 100 - 72 - 4.9/6668=25, 7.4/6665=21...(7) HE2 LYS 51 + H GLY 52 OK 72 100 - 72 - 4.9/6668=25, 7.4/6665=21...(7) HG3 MET 82 + H GLY 52 OK 20 99 - 20 - 1.8/8192=5, 8920/6664=2...(6) HB3 ASP 85 - H GLY 52 lone 7 97 - 7 - 4.0/7222=1 Peak 6675 from nnoeabs.peaks (3.87, 8.20, 107.48 ppm; 3.08 A): 1 out of 6 assignments used, quality = 1.00: * HA2 GLY 52 + H GLY 52 OK 100 100 - 100 - 3.0=100 HA LEU 20 - H GLY 52 OK 25 90 - 28 - 375=5, 3.0/387=3...(8) HA GLU 56 - H GLY 52 OK 15 99 - 16 - 1761/3.0=3, 6685/4.6=3...(7) HA GLU 40 - H GLY 52 lone 5 100 - 5 - HA VAL 67 - H GLY 52 lone 4 85 - 4 - 3.0/6909=1 HA GLU 14 - H GLY 52 lone 3 85 - 4 - Peak 6676 from nnoeabs.peaks (3.81, 8.20, 107.48 ppm; 3.20 A): 2 out of 6 assignments used, quality = 1.00: * HA3 GLY 52 + H GLY 52 OK 100 100 - 100 - 3.0=100 HA THR 55 + H GLY 52 OK 49 97 - 50 - 1756/3.0=8, 3.0/8260=6...(18) HA GLN 71 - H GLY 52 OK 11 83 - 13 - 3.9/8192=3, 6686/4.6=2 HB2 SER 86 - H GLY 52 lone 4 93 - 5 - HB3 SER 86 - H GLY 52 lone 4 92 - 5 - HA3 GLY 32 - H GLY 52 lone 2 63 - 4 - 4.9/6661=2 Peak 6677 from nnoeabs.peaks (8.17, 8.20, 107.48 ppm; diagonal): 1 out of 1 assignment used, quality = 0.63: H GLY 52 + H GLY 52 OK 63 63 - 100 Reference assignment not found: H VAL 53 - H GLY 52 Peak 6678 from nnoeabs.peaks (7.42, 8.20, 107.48 ppm; 5.39 A): 2 out of 2 assignments used, quality = 0.91: * H CYS 54 + H GLY 52 OK 88 100 - 89 - 6695/3.6=39, 6691/4.6=28...(15) H ALA 45 + H GLY 52 OK 20 90 - 22 - 6691/4.6=8, 1661/3.6=5...(6) Peak 6679 from nnoeabs.peaks (8.17, 8.17, 123.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 53 + H VAL 53 OK 100 100 - 100 Peak 6680 from nnoeabs.peaks (3.96, 8.17, 123.17 ppm; 4.72 A): 5 out of 6 assignments used, quality = 0.94: HA CYS 54 + H VAL 53 OK 65 100 - 65 - 3.0/6691=32, 3.6/6692=18...(7) * HA GLU 49 + H VAL 53 OK 47 100 - 48 - 8123/4.0=10, 1593/4.6=7...(12) HA LEU 17 + H VAL 53 OK 41 100 - 41 - ~6099=7, 253/4.0=7...(10) HA ARG 16 + H VAL 53 OK 29 76 - 39 - ~205=7, ~6083=7, ~195=6...(10) HA LYS 37 + H VAL 53 OK 26 89 - 30 - 3.0/7836=4, 3.0/8203=3...(11) HA GLU 72 - H VAL 53 OK 13 95 - 13 - 8239/4.0=2, 6662/4.6=2 Peak 6681 from nnoeabs.peaks (3.43, 8.17, 123.17 ppm; 4.12 A): 3 out of 3 assignments used, quality = 0.88: * HA VAL 50 + H VAL 53 OK 59 100 - 59 - 8223/4.0=10, 8224/4.0=9...(15) HA VAL 78 + H VAL 53 OK 57 99 - 58 - 8223/4.0=14, 8224/4.0=11...(13) HD3 PRO 43 + H VAL 53 OK 32 100 - 32 - 8209/3.0=6, 8224/4.0=5...(11) Peak 6683 from nnoeabs.peaks (3.52, 8.17, 123.17 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.64: * HA LYS 51 + H VAL 53 OK 64 100 - 64 - 6695/4.6=30, 3.0/6659=13...(9) Peak 6684 from nnoeabs.peaks (8.20, 8.17, 123.17 ppm; diagonal): 1 out of 1 assignment used, quality = 0.63: H VAL 53 + H VAL 53 OK 63 63 - 100 Reference assignment not found: H GLY 52 - H VAL 53 Peak 6685 from nnoeabs.peaks (3.87, 8.17, 123.17 ppm; 4.10 A): 2 out of 6 assignments used, quality = 1.00: * HA2 GLY 52 + H VAL 53 OK 100 100 - 100 - 3.6=100 HA GLU 56 + H VAL 53 OK 49 99 - 49 - ~1772=9, ~6727=8...(13) HA LEU 20 - H VAL 53 OK 15 90 - 17 - 375/4.6=4, 3.8/8237=3...(5) HA GLU 40 - H VAL 53 OK 15 100 - 15 - ~8242=3, 8210/3.0=2...(5) HA GLU 14 - H VAL 53 lone 8 85 - 9 - ~6055=3, 142/4.0=2 HA VAL 67 - H VAL 53 lone 4 85 - 4 - Peak 6686 from nnoeabs.peaks (3.81, 8.17, 123.17 ppm; 4.35 A): 2 out of 6 assignments used, quality = 1.00: * HA3 GLY 52 + H VAL 53 OK 100 100 - 100 - 3.6=100 HA THR 55 + H VAL 53 OK 57 97 - 59 - 3.0/6692=17, 1756/3.6=11...(11) HA GLN 71 - H VAL 53 OK 32 83 - 39 - 3.9/6688=8, 2354/4.0=7...(11) HB2 SER 86 - H VAL 53 lone 5 93 - 5 - 1756/3.6=1 HB3 SER 86 - H VAL 53 lone 5 92 - 5 - 1756/3.6=1 HA3 GLY 32 - H VAL 53 lone 1 63 - 2 - Peak 6687 from nnoeabs.peaks (3.57, 8.17, 123.17 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 53 + H VAL 53 OK 100 100 - 100 - 3.0=100 HA GLU 13 - H VAL 53 OK 29 100 - 29 - 1783/4.0=5, 1789/4.0=5...(8) Peak 6688 from nnoeabs.peaks (2.47, 8.17, 123.17 ppm; 3.07 A): 4 out of 5 assignments used, quality = 0.86: * HB VAL 53 + H VAL 53 OK 71 100 - 71 - 4.0=47, 2.1/6689=15...(9) HG3 GLN 71 + H VAL 53 OK 34 100 - 34 - 1777/3.0=5, 1776=5...(13) HB2 GLU 49 + H VAL 53 OK 16 95 - 16 - 3.0/6680=3, 1768/3.0=3...(6) HG2 MET 82 + H VAL 53 OK 13 92 - 15 - 1768/3.0=2, 1784/4.0=2...(4) HG CYS 54 - H VAL 53 poor 8 65 - 13 - 5.7/6691=6, 4.7/6680=3 Peak 6689 from nnoeabs.peaks (1.16, 8.17, 123.17 ppm; 3.20 A): 4 out of 4 assignments used, quality = 0.91: * QG2 VAL 53 + H VAL 53 OK 80 100 - 80 - 4.0=51, 2.1/6688=17...(14) QG2 THR 55 + H VAL 53 OK 35 99 - 35 - 4.0/6692=7, 1827/3.6=5...(10) HB2 LEU 17 + H VAL 53 OK 23 98 - 23 - 1769/3.0=4, 1791/4.0=3...(8) HG3 ARG 16 + H VAL 53 OK 15 68 - 22 - ~8957=4, 1769/3.0=4...(8) Peak 6690 from nnoeabs.peaks (1.09, 8.17, 123.17 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.97: * QG1 VAL 53 + H VAL 53 OK 97 100 - 97 - 4.0=92, 2.1/6689=22...(14) QG2 VAL 50 - H VAL 53 OK 29 71 - 41 - 3.2/6681=10, 1770/3.0=6...(11) HG12 ILE 33 - H VAL 53 OK 24 83 - 29 - 1770/3.0=5, 2.1/7702=4...(10) HG13 ILE 19 - H VAL 53 OK 19 95 - 20 - 1770/3.0=4, 1786/4.0=4...(7) Peak 6691 from nnoeabs.peaks (7.42, 8.17, 123.17 ppm; 3.68 A): 2 out of 2 assignments used, quality = 0.84: * H CYS 54 + H VAL 53 OK 80 100 - 80 - 4.6=50, 6703/4.0=12...(11) H ALA 45 + H VAL 53 OK 23 90 - 25 - 1793/4.0=6, 1771/3.0=6...(6) Peak 6692 from nnoeabs.peaks (7.94, 8.17, 123.17 ppm; 5.29 A): 2 out of 2 assignments used, quality = 0.94: * H THR 55 + H VAL 53 OK 91 100 - 91 - 6707/4.6=30, 1758/3.6=26...(14) H ILE 22 + H VAL 53 OK 36 78 - 45 - 1758/3.6=8, 6199/4.6=7...(9) Peak 6693 from nnoeabs.peaks (7.42, 7.42, 117.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 54 + H CYS 54 OK 100 100 - 100 Peak 6694 from nnoeabs.peaks (3.43, 7.42, 117.55 ppm; 6.50 A): 3 out of 3 assignments used, quality = 0.97: * HA VAL 50 + H CYS 54 OK 75 100 - 75 - 6681/4.6=17, 8223/4.3=17...(15) HA VAL 78 + H CYS 54 OK 71 99 - 72 - 8223/4.3=23, 8224/4.3=21...(11) HD3 PRO 43 + H CYS 54 OK 59 100 - 59 - 3.6/8049=15, 8209/3.6=11...(13) Peak 6695 from nnoeabs.peaks (3.52, 7.42, 117.55 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.85: * HA LYS 51 + H CYS 54 OK 85 100 - 85 - 1661=34, 1807/3.9=26...(12) Peak 6696 from nnoeabs.peaks (8.20, 7.42, 117.55 ppm; 3.66 A): 5 out of 7 assignments used, quality = 0.88: * H GLY 52 + H CYS 54 OK 62 100 - 63 - 3.6/6695=19, 4.6/6691=14...(11) H VAL 53 + H CYS 54 OK 47 63 - 75 - 4.6=49, 4.0/6703=11...(10) HE22 GLN 71 + H CYS 54 OK 19 83 - 24 - 3.5/6701=5, 6984/4.5=5...(6) H LEU 20 + H CYS 54 OK 17 92 - 19 - 6155/3.0=3, 4.7/8268=3...(7) H THR 30 + H CYS 54 OK 10 90 - 11 - 4.6/6708=2, 1766/3.6=1...(4) H LYS 84 - H CYS 54 lone 5 100 - 5 - H ARG 66 - H CYS 54 lone 4 98 - 4 - Peak 6697 from nnoeabs.peaks (3.87, 7.42, 117.55 ppm; 5.20 A): 4 out of 6 assignments used, quality = 0.95: * HA2 GLY 52 + H CYS 54 OK 80 100 - 80 - 3.6/6691=33, 3.0/6678=27...(11) HA GLU 56 + H CYS 54 OK 48 99 - 49 - 3.0/6708=19, 8313/3.6=10...(7) HA LEU 20 + H CYS 54 OK 29 90 - 32 - 3.8/8268=7, 3.0/6696=5...(9) HA GLU 40 + H CYS 54 OK 27 100 - 27 - 8210/3.6=4, 1348/5.7=4...(10) HA GLU 14 - H CYS 54 poor 9 85 - 11 - 142/4.3=3, 6685/4.6=1...(4) HA VAL 67 - H CYS 54 lone 5 85 - 6 - 6711/4.6=1 Peak 6698 from nnoeabs.peaks (3.81, 7.42, 117.55 ppm; 5.60 A): 3 out of 6 assignments used, quality = 0.96: * HA3 GLY 52 + H CYS 54 OK 80 100 - 80 - 3.6/6691=35, 3.0/6678=30...(10) HA THR 55 + H CYS 54 OK 68 97 - 70 - 3.0/6707=41, 3.6/6708=20...(8) HA GLN 71 + H CYS 54 OK 32 83 - 39 - 2354/4.5=9, 3.9/1781=9...(6) HB2 SER 86 - H CYS 54 lone 7 93 - 7 - 6712/4.6=2 HB3 SER 86 - H CYS 54 lone 7 92 - 7 - 6712/4.6=2 HA3 GLY 32 - H CYS 54 lone 3 63 - 5 - 6712/4.6=1, 1.8/1539=1 Peak 6699 from nnoeabs.peaks (8.17, 7.42, 117.55 ppm; 3.62 A): 4 out of 7 assignments used, quality = 0.91: * H VAL 53 + H CYS 54 OK 78 100 - 78 - 4.6=47, 4.0/6703=11...(11) H GLY 52 + H CYS 54 OK 34 63 - 55 - 3.6/6695=19, 4.6/6691=13...(11) HE22 GLN 71 + H CYS 54 OK 28 99 - 29 - 1766/3.6=6, 6984/4.5=5...(7) H THR 30 + H CYS 54 OK 14 96 - 14 - 1766/3.6=2, 1782/4.3=2...(6) H SER 24 - H CYS 54 lone 9 100 - 9 - 6241/4.6=1, 1788/4.3=1...(4) H HIS 23 - H CYS 54 lone 4 57 - 6 - 4.6/6707=3 H LYS 84 - H CYS 54 lone 3 63 - 5 - Peak 6700 from nnoeabs.peaks (3.57, 7.42, 117.55 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 53 + H CYS 54 OK 100 100 - 100 - 3.6=100 HA GLU 13 - H CYS 54 OK 30 100 - 30 - 1783/4.3=7, 1789/4.3=7...(7) Peak 6701 from nnoeabs.peaks (2.47, 7.42, 117.55 ppm; 3.44 A): 5 out of 5 assignments used, quality = 0.91: * HB VAL 53 + H CYS 54 OK 71 100 - 71 - 4.5=46, 2.1/6703=15...(12) HG3 GLN 71 + H CYS 54 OK 34 100 - 34 - 1781=6, 1777/3.6=6...(8) HG CYS 54 + H CYS 54 OK 31 65 - 47 - 5.7=22, 3.4/6706=20...(5) HB2 GLU 49 + H CYS 54 OK 19 95 - 20 - 3.0/6704=4, 1768/3.6=3...(6) HG2 MET 82 + H CYS 54 OK 15 92 - 17 - 3.4/8925=4, 1768/3.6=3...(5) Peak 6702 from nnoeabs.peaks (1.16, 7.42, 117.55 ppm; 4.36 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 53 + H CYS 54 OK 100 100 - 100 - 4.3=100 QG2 THR 55 + H CYS 54 OK 53 99 - 54 - 4.0/6707=26, 4.0/6708=11...(10) HB2 LEU 17 - H CYS 54 OK 40 98 - 40 - 1769/3.6=6, 1791/4.3=5...(14) HG3 ARG 16 - H CYS 54 OK 16 68 - 23 - 1769/3.6=5, 1791/4.3=4...(6) Peak 6703 from nnoeabs.peaks (1.09, 7.42, 117.55 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.95: * QG1 VAL 53 + H CYS 54 OK 95 100 - 95 - 4.3=88, 4.0/6691=21...(7) QG2 VAL 50 - H CYS 54 OK 24 71 - 34 - 1770/3.6=6, 1786/4.3=5...(9) HG13 ILE 19 - H CYS 54 OK 23 95 - 24 - 8264/3.0=4, 1770/3.6=4...(7) HG12 ILE 33 - H CYS 54 OK 15 83 - 19 - 1770/3.6=4, 1786/4.3=4...(5) Peak 6704 from nnoeabs.peaks (3.96, 7.42, 117.55 ppm; 3.77 A): 1 out of 6 assignments used, quality = 1.00: * HA CYS 54 + H CYS 54 OK 100 100 - 100 - 3.0=100 HA GLU 49 - H CYS 54 OK 29 100 - 29 - 8123/4.3=6, 1588/4.5=4...(10) HA LEU 17 - H CYS 54 OK 27 99 - 27 - 3.0/6702=4, 253/4.3=4...(10) HA LYS 37 - H CYS 54 OK 13 87 - 15 - 8239/4.3=2, 253/4.3=2...(6) HA ARG 16 - H CYS 54 OK 11 73 - 15 - 8239/4.3=3, 6680/4.6=2...(5) HA GLU 72 - H CYS 54 lone 9 93 - 10 - 8239/4.3=1, 1803/3.9=1 Peak 6705 from nnoeabs.peaks (2.91, 7.42, 117.55 ppm; 3.96 A): 1 out of 8 assignments used, quality = 1.00: * HB2 CYS 54 + H CYS 54 OK 100 100 - 100 - 3.9=100 HE3 LYS 37 - H CYS 54 OK 11 99 - 11 - 1796/3.0=3, 1810/3.9=2...(4) HB3 ASP 73 - H CYS 54 lone 6 89 - 7 - 1796/3.0=3 HE2 LYS 21 - H CYS 54 lone 5 100 - 5 - 1796/3.0=1, 6717/4.6=1 HE2 LYS 80 - H CYS 54 lone 5 100 - 5 - 1796/3.0=1 HE3 LYS 80 - H CYS 54 lone 4 99 - 4 - 1796/3.0=1 HB2 HIS 68 - H CYS 54 lone 4 83 - 5 - HB3 HIS 68 - H CYS 54 lone 4 81 - 5 - Peak 6706 from nnoeabs.peaks (3.35, 7.42, 117.55 ppm; 3.58 A): 1 out of 3 assignments used, quality = 0.85: * HB3 CYS 54 + H CYS 54 OK 85 100 - 85 - 3.9=78, 4.3/6707=16...(6) HD3 ARG 66 - H CYS 54 lone 7 96 - 7 - 1797/3.0=2, 6718/4.6=2 HB2 ASN 12 - H CYS 54 lone 5 98 - 5 - 1797/3.0=2, 1805/3.9=1 Peak 6707 from nnoeabs.peaks (7.94, 7.42, 117.55 ppm; 3.63 A): 2 out of 2 assignments used, quality = 0.83: * H THR 55 + H CYS 54 OK 80 100 - 80 - 4.6=49, 6718/3.9=17...(15) H ILE 22 + H CYS 54 OK 15 78 - 18 - 6692/4.6=3, 1798/3.0=3...(5) Peak 6708 from nnoeabs.peaks (8.43, 7.42, 117.55 ppm; 5.79 A): 4 out of 4 assignments used, quality = 0.86: * H GLU 56 + H CYS 54 OK 77 100 - 78 - 4.6/6707=34, 1772/3.6=27...(12) H ARG 31 + H CYS 54 OK 19 100 - 18 - 1772/3.6=5, 6722/4.6=4...(4) H ARG 63 + H CYS 54 OK 15 100 - 15 - 1772/3.6=6, 6722/4.6=5 H ASP 85 + H CYS 54 OK 11 68 - 16 - 1772/3.6=4, 6730/4.6=4...(5) Peak 6709 from nnoeabs.peaks (7.94, 7.94, 115.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 55 + H THR 55 OK 100 100 - 100 Peak 6710 from nnoeabs.peaks (3.52, 7.94, 115.51 ppm; 6.50 A): 1 out of 1 assignment used, quality = 0.91: * HA LYS 51 + H THR 55 OK 91 100 - 91 - 1807/4.3=43, 6695/4.6=42...(9) Peak 6711 from nnoeabs.peaks (3.87, 7.94, 115.51 ppm; 4.21 A): 4 out of 6 assignments used, quality = 0.92: * HA2 GLY 52 + H THR 55 OK 77 100 - 77 - 1758=24, 1.8/1764=22...(13) HA GLU 56 + H THR 55 OK 53 99 - 53 - 3.0/6730=28, 3.6/6744=17...(7) HA LEU 20 + H THR 55 OK 17 90 - 18 - 3.0/8260=5, 6697/4.6=2...(5) HA GLU 40 + H THR 55 OK 15 100 - 15 - 6725/4.6=4, 6697/4.6=2...(6) HA VAL 67 - H THR 55 lone 7 85 - 8 - 3.2/9037=3, 6734/4.6=1 HA GLU 14 - H THR 55 lone 6 85 - 7 - 142/4.0=1 Peak 6712 from nnoeabs.peaks (3.81, 7.94, 115.51 ppm; 3.49 A): 2 out of 6 assignments used, quality = 0.99: HA THR 55 + H THR 55 OK 97 97 - 100 - 3.0=100 * HA3 GLY 52 + H THR 55 OK 57 100 - 57 - 1.8/1758=14, 1764=13...(10) HA GLN 71 - H THR 55 OK 10 83 - 13 - 3.9/8277=2, 6698/4.6=2...(6) HB2 SER 86 - H THR 55 poor 10 93 - 10 - 3.0/6720=2, 1820/3.9=2...(4) HB3 SER 86 - H THR 55 poor 10 92 - 10 - 3.0/6720=2, 1820/3.9=2...(4) HA3 GLY 32 - H THR 55 lone 6 63 - 10 - 3.5/7691=9 Peak 6713 from nnoeabs.peaks (8.17, 7.94, 115.51 ppm; 4.95 A): 2 out of 7 assignments used, quality = 0.95: * H VAL 53 + H THR 55 OK 90 100 - 90 - 6692=29, 4.6/6707=27...(13) H GLY 52 + H THR 55 OK 49 63 - 79 - 3.0/1758=26, 3.0/1764=26...(10) HE22 GLN 71 - H THR 55 OK 24 99 - 24 - 6699/4.6=5, 3.5/8277=5...(9) H THR 30 - H THR 55 OK 22 96 - 23 - 6363/4.6=5, 4.6/6722=3...(8) H SER 24 - H THR 55 OK 22 100 - 21 - 7516/3.9=4, 6241=3...(6) H HIS 23 - H THR 55 poor 8 57 - 14 - 4.6/6241=2, 3.6/532=2...(5) H LYS 84 - H THR 55 lone 6 63 - 10 - 4.6/6730=3, 7220/4.6=1 Peak 6714 from nnoeabs.peaks (3.57, 7.94, 115.51 ppm; 6.01 A): 2 out of 2 assignments used, quality = 0.94: * HA VAL 53 + H THR 55 OK 91 100 - 91 - 3.6/6707=41, 3.0/6692=30...(14) HA GLU 13 + H THR 55 OK 35 100 - 35 - 6727/4.6=12, 6700/4.6=9...(9) Peak 6715 from nnoeabs.peaks (7.42, 7.94, 115.51 ppm; 3.70 A): 2 out of 2 assignments used, quality = 0.85: * H CYS 54 + H THR 55 OK 82 100 - 82 - 4.6=53, 3.9/6718=18...(15) H ALA 45 + H THR 55 OK 16 90 - 17 - 1794/3.6=4, 1802/4.3=2...(7) Peak 6716 from nnoeabs.peaks (3.96, 7.94, 115.51 ppm; 4.80 A): 1 out of 6 assignments used, quality = 1.00: * HA CYS 54 + H THR 55 OK 100 100 - 100 - 3.6=100 HA LEU 17 - H THR 55 OK 30 99 - 31 - 3.0/6721=5, 6704/4.6=4...(10) HA GLU 49 - H THR 55 OK 26 100 - 26 - 6704/4.6=5, 8123/4.0=4...(10) HA LYS 37 - H THR 55 OK 16 87 - 19 - 6729/4.6=3, 1803/4.3=3...(7) HA GLU 72 - H THR 55 OK 11 93 - 12 - ~6988=1, 1803/4.3=1...(6) HA ARG 16 - H THR 55 OK 10 73 - 14 - 6704/4.6=2, 4.0/6721=2...(6) Peak 6717 from nnoeabs.peaks (2.91, 7.94, 115.51 ppm; 4.27 A): 1 out of 8 assignments used, quality = 0.98: * HB2 CYS 54 + H THR 55 OK 98 100 - 98 - 4.3=95, 1.8/6718=36...(6) HE3 LYS 37 - H THR 55 lone 10 99 - 10 - 1796/3.6=3, 6705/4.6=2 HE2 LYS 21 - H THR 55 lone 8 100 - 8 - 1796/3.6=1, 4.8/465=1 HB3 ASP 73 - H THR 55 lone 7 89 - 8 - 1796/3.6=3, 7561/7566=1 HE2 LYS 80 - H THR 55 lone 5 100 - 4 - 1796/3.6=1 HE3 LYS 80 - H THR 55 lone 4 99 - 4 - 1796/3.6=1 HB2 HIS 68 - H THR 55 lone 4 83 - 5 - HB3 HIS 68 - H THR 55 lone 4 81 - 5 - Peak 6718 from nnoeabs.peaks (3.35, 7.94, 115.51 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.85: * HB3 CYS 54 + H THR 55 OK 85 100 - 85 - 4.3=71, 1.8/6717=23...(6) HD3 ARG 66 - H THR 55 lone 10 96 - 10 - 1797/3.6=2, 6706/4.6=2...(5) HB2 ASN 12 - H THR 55 lone 6 98 - 6 - 1797/3.6=2, 1805/4.3=1 Peak 6719 from nnoeabs.peaks (3.82, 7.94, 115.51 ppm; 3.49 A): 2 out of 7 assignments used, quality = 1.00: * HA THR 55 + H THR 55 OK 100 100 - 100 - 3.0=100 HA3 GLY 52 + H THR 55 OK 55 97 - 57 - 1.8/1758=14, 1764=13...(10) HA3 GLY 58 - H THR 55 OK 16 81 - 21 - ~1818=6, 8359/4.6=3...(9) HA GLN 71 - H THR 55 OK 12 97 - 13 - 3.9/8277=2, 6698/4.6=1...(6) HB2 SER 86 - H THR 55 OK 10 100 - 10 - 3.0/6720=2, 1820/3.9=2...(4) HB3 SER 86 - H THR 55 OK 10 100 - 10 - 3.0/6720=2, 1822/3.9=2...(4) HA ARG 65 - H THR 55 lone 3 68 - 5 - 3.6/8260=1 Peak 6720 from nnoeabs.peaks (4.20, 7.94, 115.51 ppm; 3.43 A): 3 out of 5 assignments used, quality = 0.84: * HB THR 55 + H THR 55 OK 79 100 - 79 - 3.9=68, 4.2/6730=14...(8) HA ALA 77 + H THR 55 OK 13 98 - 13 - 6732/4.6=3, 1815/3.0=3...(4) HA SER 86 + H THR 55 OK 10 92 - 11 - 1815/3.0=3, 1828/4.0=2...(5) HA ARG 25 - H THR 55 lone 7 96 - 8 - 6732/4.6=2, 1815/3.0=2 HA PRO 43 - H THR 55 lone 6 65 - 9 - 8049/4.6=3, ~8297=2...(4) Peak 6721 from nnoeabs.peaks (1.15, 7.94, 115.51 ppm; 4.04 A): 2 out of 4 assignments used, quality = 1.00: * QG2 THR 55 + H THR 55 OK 100 100 - 100 - 4.0=100 QG2 VAL 53 + H THR 55 OK 61 99 - 61 - 4.3/6707=20, 4.0/6692=12...(14) HB2 LEU 17 - H THR 55 OK 23 90 - 25 - 3.0/6716=4, 6702/4.6=4...(10) HG3 ARG 16 - H THR 55 poor 10 85 - 11 - 1816/3.0=2, 1824/3.9=2...(5) Peak 6722 from nnoeabs.peaks (8.43, 7.94, 115.51 ppm; 3.72 A): 3 out of 4 assignments used, quality = 0.83: * H GLU 56 + H THR 55 OK 78 100 - 78 - 4.6=52, 4.2/1821=20...(10) H ARG 63 + H THR 55 OK 13 100 - 13 - 1817/3.0=3, 1830/4.0=2...(5) H ARG 31 + H THR 55 OK 11 100 - 11 - 1817/3.0=2, 1830/4.0=2...(5) H ASP 85 - H THR 55 poor 9 68 - 13 - 6730=4, 1825/3.9=2...(5) Peak 6723 from nnoeabs.peaks (8.36, 7.94, 115.51 ppm; 4.98 A): 4 out of 5 assignments used, quality = 0.89: * H ALA 57 + H THR 55 OK 80 100 - 80 - 6744=36, 4.6/6730=25...(12) H VAL 81 + H THR 55 OK 25 83 - 30 - 8896/4.0=6, 6739/4.6=6...(9) H MET 82 + H THR 55 OK 15 76 - 20 - 8908/4.0=4, 1799/3.6=4...(6) H LEU 29 + H THR 55 OK 11 92 - 12 - 4.5/6713=3, 7568/7566=3...(4) H GLU 40 - H THR 55 poor 8 57 - 15 - 1799/3.6=4, 3.0/6711=4...(4) Peak 6724 from nnoeabs.peaks (8.43, 8.43, 121.86 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * H GLU 56 + H GLU 56 OK 100 100 - 100 H ASP 85 - H ASP 85 OK 37 37 - 100 Peak 6725 from nnoeabs.peaks (3.87, 8.43, 121.86 ppm; 3.48 A): 2 out of 12 assignments used, quality = 1.00: HA GLU 56 + H GLU 56 OK 99 99 - 100 - 3.0=100 * HA2 GLY 52 + H GLU 56 OK 46 100 - 46 - 1759/4.2=10, 1758/4.6=9...(14) HA GLU 40 - H GLU 56 OK 33 100 - 33 - 1831=6, 2.9/6738=3...(14) HA VAL 67 - H GLU 56 OK 11 85 - 13 - 1843/3.9=1, 1851/3.9=1...(4) HA GLU 56 - H ASP 85 poor 8 63 - 13 - 1831=2, 3.6/6746=2, 8992/4.0=1 HA LEU 20 - H GLU 56 lone 8 90 - 9 - 6711/4.6=1 HA GLU 14 - H GLU 56 lone 6 85 - 7 - HA2 GLY 52 - H ASP 85 lone 3 65 - 5 - HA GLU 40 - H ASP 85 lone 2 65 - 3 - HA LEU 20 - H ASP 85 lone 1 53 - 2 - 375/4.6=1 HA VAL 67 - H ASP 85 lone 1 49 - 2 - HA GLU 14 - H ASP 85 lone 1 49 - 1 - Peak 6726 from nnoeabs.peaks (3.81, 8.43, 121.86 ppm; 3.93 A): 2 out of 12 assignments used, quality = 0.99: HA THR 55 + H GLU 56 OK 97 97 - 100 - 3.6=100 * HA3 GLY 52 + H GLU 56 OK 46 100 - 46 - 1765/4.2=14, 1764/4.6=12...(9) HB2 SER 86 - H GLU 56 OK 11 93 - 12 - 3.0/6732=3, 4.0/7237=2...(5) HB3 SER 86 - H GLU 56 OK 11 92 - 11 - 3.0/6732=3, 4.0/7237=2...(5) HA GLN 71 - H GLU 56 poor 8 83 - 10 - 3.9/6737=2, 1827/4.0=1...(5) HB2 SER 86 - H ASP 85 poor 8 56 - 14 - 4.0/7237=12, 3.0/6732=2 HB3 SER 86 - H ASP 85 poor 8 55 - 14 - 4.0/7237=12, 3.0/6732=2 HA THR 55 - H ASP 85 poor 7 60 - 12 - 3.0/6730=3, 3.0/1825=2...(5) HA3 GLY 52 - H ASP 85 lone 3 65 - 5 - HA3 GLY 32 - H GLU 56 lone 2 63 - 3 - 3.0/6378=1 HA GLN 71 - H ASP 85 lone 2 47 - 3 - HA3 GLY 32 - H ASP 85 lone 1 34 - 2 - Peak 6727 from nnoeabs.peaks (3.57, 8.43, 121.86 ppm; 4.22 A): 3 out of 4 assignments used, quality = 0.87: * HA VAL 53 + H GLU 56 OK 77 100 - 77 - 1772=25, 6742/4.6=13...(17) HA GLU 13 + H GLU 56 OK 38 100 - 38 - 1841/3.9=6, 1849/3.9=6...(10) HA VAL 53 + H ASP 85 OK 10 65 - 15 - 8817/8821=4, 1772=3...(4) HA GLU 13 - H ASP 85 lone 2 65 - 4 - Peak 6729 from nnoeabs.peaks (3.96, 8.43, 121.86 ppm; 5.37 A): 6 out of 12 assignments used, quality = 0.91: * HA CYS 54 + H GLU 56 OK 68 100 - 68 - 3.6/6730=34, 3.0/6708=20...(6) HA LEU 17 + H GLU 56 OK 31 99 - 31 - 3.0/6733=5, 6716/4.6=5...(10) HA GLU 49 + H GLU 56 OK 28 100 - 28 - 8123/4.0=4, 6716/4.6=4...(10) HA LYS 37 + H GLU 56 OK 27 87 - 31 - 6743/4.6=7, ~8300=4...(10) HA ARG 16 + H GLU 56 OK 14 73 - 19 - ~6085=2, 4.0/6733=2...(7) HA GLU 72 + H GLU 56 OK 12 93 - 13 - 6743/4.6=2, 6716/4.6=2 HA GLU 49 - H ASP 85 poor 9 65 - 14 - 1593/4.6=3, 1589/4.6=3 HA CYS 54 - H ASP 85 poor 9 65 - 13 - 3.6/6730=4, 3.0/6708=3 HA LEU 17 - H ASP 85 lone 5 63 - 7 - 259/4.6=3 HA GLU 72 - H ASP 85 lone 4 56 - 7 - 7316/4.6=1 HA LYS 37 - H ASP 85 lone 3 50 - 6 - HA ARG 16 - H ASP 85 lone 3 41 - 7 - 7316/4.6=2 Peak 6730 from nnoeabs.peaks (7.94, 8.43, 121.86 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.78: * H THR 55 + H GLU 56 OK 78 100 - 78 - 4.6=52, 1821/4.2=20...(10) H ILE 22 - H GLU 56 poor 9 78 - 12 - 1826/4.0=2, 1813/3.6=2...(4) H THR 55 - H ASP 85 poor 9 65 - 13 - 6722=4, 3.9/1825=2...(5) H ILE 22 - H ASP 85 lone 2 44 - 5 - 6197/3.6=2, 6199/4.6=1 Peak 6731 from nnoeabs.peaks (3.82, 8.43, 121.86 ppm; 3.93 A): 1 out of 14 assignments used, quality = 1.00: * HA THR 55 + H GLU 56 OK 100 100 - 100 - 3.6=100 HA3 GLY 52 - H GLU 56 OK 44 97 - 45 - 1765/4.2=14, 1764/4.6=11...(9) HA3 GLY 58 - H GLU 56 OK 39 81 - 49 - 4.8/8324=13, 3.0/6759=10...(10) HB2 SER 86 - H GLU 56 OK 12 100 - 12 - 3.0/6732=3, 4.0/7237=2...(5) HB3 SER 86 - H GLU 56 OK 12 100 - 12 - 3.0/6732=3, 4.0/7237=2...(5) HA GLN 71 - H GLU 56 OK 11 97 - 11 - 3.9/6737=2, 1827/4.0=1...(5) HB2 SER 86 - H ASP 85 poor 9 64 - 14 - 4.0/7237=12, 3.0/6732=2 HB3 SER 86 - H ASP 85 poor 9 64 - 14 - 4.0/7237=12, 3.0/6732=2 HA ARG 65 - H GLU 56 poor 9 68 - 13 - 3.0/8510=4, 3.0/6738=1 HA THR 55 - H ASP 85 poor 8 65 - 12 - 3.0/6730=3, 1817=2...(5) HA3 GLY 58 - H ASP 85 lone 4 46 - 8 - 4.8/8324=2, 3.6/8370=2 HA3 GLY 52 - H ASP 85 lone 3 60 - 5 - HA ARG 65 - H ASP 85 lone 2 37 - 6 - 3.0/8510=2, 2147/4.6=1 HA GLN 71 - H ASP 85 lone 2 60 - 4 - Peak 6732 from nnoeabs.peaks (4.20, 8.43, 121.86 ppm; 3.36 A): 5 out of 10 assignments used, quality = 0.91: * HB THR 55 + H GLU 56 OK 76 100 - 76 - 4.2=53, 2.1/1830=17...(11) HA ALA 77 + H GLU 56 OK 37 98 - 38 - 8829/3.9=6, 8305/3.0=5...(12) HA ARG 25 + H GLU 56 OK 21 96 - 22 - 8305/3.0=3, 8306/3.9=2...(10) HA SER 86 + H GLU 56 OK 13 92 - 14 - 1815/3.6=2, 2.9/7237=2...(7) HA SER 86 + H ASP 85 OK 10 55 - 19 - 2.9/7237=11, ~7238=7 HA PRO 43 - H GLU 56 poor 7 65 - 11 - 1815/3.6=1, 1828/4.0=1 HB THR 55 - H ASP 85 lone 7 65 - 10 - 1825=3, 2.1/1830=2...(5) HA ALA 77 - H ASP 85 poor 6 61 - 10 - 2.1/8821=7, 8829/4.6=1 HA ARG 25 - H ASP 85 lone 1 58 - 2 - HA PRO 43 - H ASP 85 lone 0 35 - 1 - Peak 6733 from nnoeabs.peaks (1.15, 8.43, 121.86 ppm; 3.99 A): 2 out of 8 assignments used, quality = 0.99: * QG2 THR 55 + H GLU 56 OK 99 100 - 99 - 4.0=95, 2.1/1825=30...(14) QG2 VAL 53 + H GLU 56 OK 55 99 - 55 - 3.2/6727=16, 4.3/6708=8...(13) HB2 LEU 17 - H GLU 56 OK 24 90 - 26 - 1816/3.6=3, 262/3.0=3...(11) HG3 ARG 16 - H GLU 56 OK 12 85 - 13 - 1816/3.6=1, 3.0/6737=1...(6) QG2 THR 55 - H ASP 85 poor 9 65 - 14 - 1830=3, 2.1/1825=3...(5) QG2 VAL 53 - H ASP 85 lone 6 63 - 9 - 3.2/6727=2, 8808/8821=2 HB2 LEU 17 - H ASP 85 lone 2 53 - 3 - HG3 ARG 16 - H ASP 85 lone 1 49 - 2 - Peak 6734 from nnoeabs.peaks (3.88, 8.43, 121.86 ppm; 3.48 A): 2 out of 14 assignments used, quality = 1.00: * HA GLU 56 + H GLU 56 OK 100 100 - 100 - 3.0=100 HA2 GLY 52 + H GLU 56 OK 45 99 - 46 - 1759/4.2=10, 1758/4.6=9...(14) HA GLU 40 - H GLU 56 OK 33 98 - 33 - 1831=6, 2.9/6738=3...(14) HA VAL 67 - H GLU 56 OK 13 95 - 13 - 2267/3.9=2, 1851/3.9=1...(4) HA LEU 20 - H GLU 56 lone 9 97 - 9 - 6711/4.6=1 HA GLU 56 - H ASP 85 poor 9 65 - 13 - 1831=2, 3.6/6746=2, 8992/4.0=1 HA GLU 14 - H GLU 56 lone 7 95 - 7 - HB2 SER 46 - H ASP 85 poor 7 37 - 18 - ~8939=6, ~1559=4...(6) HA2 GLY 52 - H ASP 85 lone 3 63 - 5 - HA GLU 40 - H ASP 85 lone 2 61 - 3 - HA LEU 20 - H ASP 85 lone 2 60 - 3 - 375/4.6=1 HB2 SER 46 - H GLU 56 lone 1 68 - 2 - HA VAL 67 - H ASP 85 lone 1 57 - 2 - HA GLU 14 - H ASP 85 lone 1 57 - 1 - Peak 6735 from nnoeabs.peaks (1.92, 8.43, 121.86 ppm; 3.34 A): 4 out of 28 assignments used, quality = 0.94: * HB2 GLU 56 + H GLU 56 OK 82 100 - 82 - 3.9=65, 1.8/6736=14...(11) HB2 MET 59 + H GLU 56 OK 33 85 - 40 - 3.8/8370=6, ~1915=5...(14) QE MET 59 + H GLU 56 OK 29 92 - 32 - 8378/4.0=5, 8377/3.0=5...(9) HB VAL 81 + H GLU 56 OK 27 96 - 28 - 2.1/8310=5, 2.1/8310=4...(10) HB3 ARG 36 - H GLU 56 OK 25 100 - 26 - 1.8/6736=5, 1842=4...(11) QE MET 42 - H GLU 56 OK 17 96 - 18 - 7997/4.6=3, 8007/6727=3...(6) HB2 ARG 25 - H GLU 56 OK 15 100 - 14 - 3.0/6732=3, 1.8/6738=2...(4) HB3 LYS 80 - H GLU 56 OK 12 76 - 15 - 1.8/6738=3, 4.7/6739=3 HB2 PRO 43 - H GLU 56 OK 11 97 - 11 - 1906/3.0=1, 2.3/6732=1...(4) QE MET 82 - H GLU 56 lone 10 100 - 10 - 2791/4.6=2 HB VAL 69 - H GLU 56 poor 9 81 - 11 - 2.1/8310=3, 2657/4.6=2 HB VAL 67 - H GLU 56 lone 7 81 - 8 - 2272/3.0=2, 3.0/6734=1...(4) HG3 PRO 11 - H GLU 56 lone 6 65 - 9 - 2.3/6737=3, ~1835=1 HB2 GLU 56 - H ASP 85 lone 5 65 - 8 - 4.4/6746=1, 3.0/1831=1 HB ILE 33 - H GLU 56 lone 4 85 - 4 - HG3 PRO 11 - H ASP 85 poor 4 35 - 10 - ~7246=3, ~7247=3, 2.3/6737=1 QE MET 59 - H ASP 85 lone 2 55 - 4 - HB2 MET 59 - H ASP 85 lone 2 49 - 5 - 3.8/8370=1 QE MET 82 - H ASP 85 lone 2 65 - 3 - HB VAL 81 - H ASP 85 lone 2 58 - 3 - QE MET 42 - H ASP 85 lone 2 58 - 3 - HB2 ARG 25 - H ASP 85 lone 1 65 - 2 - HB3 ARG 36 - H ASP 85 lone 1 64 - 2 - HB3 LYS 80 - H ASP 85 lone 1 42 - 3 - HB VAL 69 - H ASP 85 lone 1 46 - 2 - HB2 PRO 43 - H ASP 85 lone 1 59 - 2 - HB ILE 33 - H ASP 85 lone 1 49 - 2 - HB VAL 67 - H ASP 85 lone 0 46 - 1 - Peak 6736 from nnoeabs.peaks (1.84, 8.43, 121.86 ppm; 3.53 A): 2 out of 14 assignments used, quality = 0.92: * HB3 GLU 56 + H GLU 56 OK 88 100 - 89 - 3.9=76, 3.0/1864=12...(11) HB2 ARG 36 + H GLU 56 OK 30 99 - 31 - 1834/3.0=5, 1850=4...(12) HG2 ARG 63 - H GLU 56 OK 22 83 - 27 - 2066=5, 1.8/2075=4...(12) HB3 GLU 64 - H GLU 56 OK 15 87 - 17 - 4.0/6862=5, 4.4/8510=3...(5) HB2 LEU 29 - H GLU 56 OK 14 97 - 14 - 870/4.6=3, 4.6/6363=2...(6) HG LEU 29 - H GLU 56 OK 12 99 - 12 - 886/4.6=4, 1834/3.0=2...(5) HB3 GLU 56 - H ASP 85 lone 6 65 - 9 - 4.4/6746=1, 3.0/1831=1...(5) HB3 GLU 64 - H ASP 85 lone 5 50 - 9 - 8507/4.6=2, 2119/3.6=2...(4) HB3 ARG 66 - H GLU 56 lone 3 60 - 5 - 5.0/6740=1 HB3 ARG 66 - H ASP 85 lone 2 32 - 7 - 2847/3.6=1, 2220/4.6=1 HB2 LEU 29 - H ASP 85 lone 2 60 - 3 - HG2 ARG 63 - H ASP 85 lone 2 47 - 4 - HB2 ARG 36 - H ASP 85 lone 2 63 - 3 - HG LEU 29 - H ASP 85 lone 1 62 - 2 - Peak 6737 from nnoeabs.peaks (2.25, 8.43, 121.86 ppm; 3.70 A): 4 out of 16 assignments used, quality = 0.83: * HG2 GLU 56 + H GLU 56 OK 74 100 - 74 - 5.1=39, 1.8/1864=17...(11) HB2 PRO 11 + H GLU 56 OK 18 100 - 18 - 1835/3.0=3, 1846/3.9=2...(7) HB3 MET 42 + H GLU 56 OK 14 78 - 18 - 1857=4, 1835/3.0=2...(7) HG2 GLN 71 + H GLU 56 OK 11 83 - 13 - 8291/4.0=2, 8288/4.2=2...(4) HG2 GLU 64 - H GLU 56 poor 9 65 - 14 - 4.9/6862=4, 3.0/6736=2...(5) HG3 GLU 49 - H GLU 56 poor 9 89 - 10 - 4.0/6729=2 HB VAL 78 - H GLU 56 poor 9 73 - 12 - 6750/4.6=2, 8291/4.0=2...(4) HB2 ARG 16 - H GLU 56 poor 8 60 - 13 - 8291/4.0=2, 3.0/6733=1...(5) HB2 PRO 11 - H ASP 85 poor 7 64 - 11 - ~7246=3, ~7247=3 HG2 GLU 56 - H ASP 85 lone 6 65 - 9 - 1857=2, 1.8/1864=1, 3.9/1831=1 HG3 GLU 49 - H ASP 85 lone 2 52 - 4 - HG2 GLU 64 - H ASP 85 lone 2 35 - 6 - 2126/3.6=2, 4.9/6862=1 HG2 GLN 71 - H ASP 85 lone 1 47 - 3 - HB3 MET 42 - H ASP 85 lone 1 44 - 3 - HB VAL 78 - H ASP 85 lone 1 41 - 2 - HB2 ARG 16 - H ASP 85 lone 1 32 - 2 - Peak 6738 from nnoeabs.peaks (2.04, 8.43, 121.86 ppm; 4.03 A): 7 out of 20 assignments used, quality = 0.94: * HG3 GLU 56 + H GLU 56 OK 79 100 - 79 - 5.1=50, 1.8/1857=20...(10) HB3 GLU 40 + H GLU 56 OK 32 100 - 33 - 1360/3.0=7, 2.9/6725=5...(13) HB2 LYS 80 + H GLU 56 OK 25 99 - 25 - 4.7/6739=4, 2634/4.2=3...(10) HB3 ARG 25 + H GLU 56 OK 22 99 - 23 - 3.0/6732=4, 649/3.9=3...(11) HB3 LYS 26 + H GLU 56 OK 13 98 - 13 - 6751/4.6=2, 1.8/8311=2...(7) HB3 MET 27 + H GLU 56 OK 12 97 - 13 - ~1840=2, 6751/4.6=2...(5) HG2 PRO 43 + H GLU 56 OK 11 78 - 14 - 2.3/6735=1, ~1906=1...(5) HB3 ARG 65 - H GLU 56 poor 10 85 - 11 - 4.0/8510=4, 3.0/6731=1 HG LEU 41 - H GLU 56 lone 8 100 - 8 - 1836/3.0=1 HG3 GLU 56 - H ASP 85 poor 7 65 - 10 - 1864=2, 1.8/1857=2...(5) HB2 GLU 72 - H GLU 56 lone 6 98 - 6 - 2.9/6729=1 HB3 ARG 65 - H ASP 85 lone 3 49 - 5 - 4.0/8510=2, 2165/4.6=1 HB2 LYS 80 - H ASP 85 lone 3 63 - 4 - HB3 LYS 26 - H ASP 85 lone 3 61 - 4 - HB3 ARG 25 - H ASP 85 lone 2 63 - 3 - HB2 GLU 72 - H ASP 85 lone 2 61 - 3 - HB3 GLU 40 - H ASP 85 lone 1 65 - 2 - HG LEU 41 - H ASP 85 lone 1 65 - 2 - HB3 MET 27 - H ASP 85 lone 1 59 - 2 - HG2 PRO 43 - H ASP 85 lone 1 44 - 2 - Peak 6739 from nnoeabs.peaks (8.36, 8.43, 121.86 ppm; 3.63 A): 5 out of 10 assignments used, quality = 0.91: * H ALA 57 + H GLU 56 OK 79 100 - 79 - 4.6=48, 2.9/8324=16...(14) H VAL 81 + H GLU 56 OK 31 83 - 37 - 4.0/8310=5, 7152/4.6=5...(15) H MET 82 + H GLU 56 OK 21 76 - 27 - 4.1/8310=5, 4.1/8310=4...(12) H LEU 29 + H GLU 56 OK 13 92 - 14 - 4.5/6363=3, 1837/3.0=2...(7) H GLU 40 + H GLU 56 OK 10 57 - 18 - 3.0/6725=4, 6526/3.0=3...(6) H ALA 57 - H ASP 85 poor 10 65 - 15 - 6746=4, 2.9/8324=3...(5) H VAL 81 - H ASP 85 lone 2 47 - 5 - H LEU 29 - H ASP 85 lone 2 55 - 3 - H MET 82 - H ASP 85 lone 2 42 - 4 - H GLU 40 - H ASP 85 lone 1 30 - 2 - Peak 6740 from nnoeabs.peaks (7.36, 8.43, 121.86 ppm; 5.14 A): 4 out of 6 assignments used, quality = 0.94: * H GLY 58 + H GLU 56 OK 86 100 - 86 - 3.6/8324=29, 6754/4.6=26...(10) H GLU 64 + H GLU 56 OK 38 73 - 52 - 6862=8, 8299/3.0=7...(17) HE ARG 66 + H GLU 56 OK 17 83 - 20 - 1818/3.6=4, 8283/4.0=3...(6) H GLY 58 + H ASP 85 OK 14 65 - 20 - 3.6/8324=5, 6759=4...(5) H GLU 64 - H ASP 85 poor 9 41 - 22 - 8508/4.6=5, 6870/3.6=3...(6) HE ARG 66 - H ASP 85 poor 6 47 - 14 - 8554/4.6=4, 8524/4.6=3...(4) Peak 6741 from nnoeabs.peaks (8.36, 8.36, 122.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 57 + H ALA 57 OK 100 100 - 100 Peak 6742 from nnoeabs.peaks (3.57, 8.36, 122.32 ppm; 4.63 A): 2 out of 2 assignments used, quality = 0.90: * HA VAL 53 + H ALA 57 OK 84 100 - 84 - 8236/2.9=20, 8242=18...(19) HA GLU 13 + H ALA 57 OK 36 100 - 36 - 6727/4.6=8, 1841/4.4=7...(10) Peak 6743 from nnoeabs.peaks (3.96, 8.36, 122.32 ppm; 4.68 A): 6 out of 6 assignments used, quality = 0.94: * HA CYS 54 + H ALA 57 OK 78 100 - 78 - 1800/2.9=42, 1799=28...(9) HA LYS 37 + H ALA 57 OK 42 87 - 49 - 1878/2.9=9, 3.0/8327=5...(16) HA GLU 49 + H ALA 57 OK 21 100 - 21 - 1878/2.9=4, 6729/4.6=3...(8) HA LEU 17 + H ALA 57 OK 19 99 - 19 - 1878/2.9=3, 6729/4.6=3...(6) HA GLU 72 + H ALA 57 OK 12 93 - 12 - 1878/2.9=3, 6757/4.5=2...(4) HA ARG 16 + H ALA 57 OK 11 73 - 15 - 4.0/8328=2, 1878/2.9=2...(5) Peak 6744 from nnoeabs.peaks (7.94, 8.36, 122.32 ppm; 5.29 A): 2 out of 2 assignments used, quality = 0.83: * H THR 55 + H ALA 57 OK 80 100 - 81 - 6723=29, 6730/4.6=28...(12) H ILE 22 + H ALA 57 OK 12 78 - 15 - 6730/4.6=3, 4.6/8327=2...(4) Peak 6745 from nnoeabs.peaks (3.82, 8.36, 122.32 ppm; 4.35 A): 4 out of 7 assignments used, quality = 0.85: * HA THR 55 + H ALA 57 OK 58 100 - 58 - 3.6/6746=21, 3.0/6744=20...(8) HA3 GLY 58 + H ALA 57 OK 46 81 - 57 - 3.0/6754=29, ~6763=18...(5) HA3 GLY 52 + H ALA 57 OK 28 97 - 29 - 1.8/6747=7, 1764/6744=5...(8) HA GLN 71 + H ALA 57 OK 13 97 - 13 - 3.9/6750=2, 8681/8250=1 HB2 SER 86 - H ALA 57 lone 6 100 - 6 - 3.0/8344=2, 6726/4.6=1 HB3 SER 86 - H ALA 57 lone 6 100 - 6 - 3.0/8344=2, 6726/4.6=1 HA ARG 65 - H ALA 57 lone 5 68 - 8 - 8511/4.5=2 Peak 6746 from nnoeabs.peaks (8.43, 8.36, 122.32 ppm; 3.53 A): 3 out of 4 assignments used, quality = 0.84: * H GLU 56 + H ALA 57 OK 76 100 - 76 - 4.6=44, 8324/2.9=15...(13) H ARG 63 + H ALA 57 OK 25 100 - 25 - 1831/3.6=4, 6759/4.5=3...(8) H ARG 31 + H ALA 57 OK 14 100 - 14 - 4.6/6353=3, 1831/3.6=2...(6) H ASP 85 - H ALA 57 poor 9 68 - 13 - 8324/2.9=3, 6739=3...(5) Peak 6747 from nnoeabs.peaks (3.88, 8.36, 122.32 ppm; 4.07 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 56 + H ALA 57 OK 100 100 - 100 - 3.6=100 HA2 GLY 52 - H ALA 57 OK 31 99 - 32 - 1.8/6745=6, 1758/6744=5...(10) HA GLU 40 - H ALA 57 OK 30 98 - 30 - 1837=4, 6760/4.5=4...(10) HA VAL 67 - H ALA 57 poor 10 95 - 10 - 2267/4.4=2, 6760/4.5=2...(4) HA LEU 20 - H ALA 57 lone 9 97 - 10 - 6760/4.5=2, ~8338=1 HA GLU 14 - H ALA 57 lone 6 95 - 6 - HB2 SER 46 - H ALA 57 lone 1 68 - 2 - Peak 6748 from nnoeabs.peaks (1.92, 8.36, 122.32 ppm; 3.84 A): 3 out of 14 assignments used, quality = 0.95: * HB2 GLU 56 + H ALA 57 OK 83 100 - 83 - 4.4=68, 3.9/6746=15...(8) HB VAL 81 + H ALA 57 OK 57 96 - 60 - 2731=11, 2.1/2737=8...(19) HB VAL 69 + H ALA 57 OK 36 81 - 45 - ~8616=14, ~8614=12...(7) HB3 ARG 36 - H ALA 57 OK 29 100 - 29 - 1.8/6749=5, 3.0/6752=4...(10) QE MET 42 - H ALA 57 OK 24 96 - 25 - 7997=5, 8007/6742=4...(8) QE MET 82 - H ALA 57 OK 22 100 - 22 - 3.4/2775=3, 3.4/2783=3...(8) HB3 LYS 80 - H ALA 57 OK 20 76 - 27 - 4.7/7152=5, 1.8/2645=4...(8) QE MET 59 - H ALA 57 OK 19 92 - 21 - 8377/3.6=6, 6.2/6771=5...(4) HB2 MET 59 - H ALA 57 OK 19 85 - 23 - 3.8/6771=10, 1906/3.6=6...(5) HB2 ARG 25 - H ALA 57 OK 15 100 - 15 - 3.0/8344=4, 1.8/6751=2...(4) HB2 PRO 43 - H ALA 57 OK 14 97 - 14 - ~8336=2, 1906/3.6=2, 2.3/6751=1 HB ILE 33 - H ALA 57 OK 13 85 - 15 - 3.0/8328=3, 3.2/7703=2...(4) HG3 PRO 11 - H ALA 57 poor 7 65 - 11 - 2.3/6750=3, 2.3/8343=1 HB VAL 67 - H ALA 57 lone 6 81 - 7 - 2272/3.6=2, 3.0/6747=1 Peak 6749 from nnoeabs.peaks (1.84, 8.36, 122.32 ppm; 3.95 A): 3 out of 7 assignments used, quality = 0.95: * HB3 GLU 56 + H ALA 57 OK 86 100 - 86 - 4.4=74, 3.9/6746=16...(10) HB2 LEU 29 + H ALA 57 OK 39 97 - 40 - 870=10, 3.0/886=7...(10) HG LEU 29 + H ALA 57 OK 38 99 - 38 - 886=10, 2.1/902=7...(9) HB2 ARG 36 - H ALA 57 OK 31 99 - 31 - 1834/3.6=5, 1856=4...(11) HG2 ARG 63 - H ALA 57 OK 19 83 - 22 - 4.7/6746=4, 1.8/8327=3...(8) HB3 GLU 64 - H ALA 57 OK 12 87 - 14 - 4.0/6754=4, 1834/3.6=2...(5) HB3 ARG 66 - H ALA 57 lone 3 60 - 4 - 5.0/6754=1 Peak 6750 from nnoeabs.peaks (2.25, 8.36, 122.32 ppm; 4.95 A): 8 out of 8 assignments used, quality = 0.92: * HG2 GLU 56 + H ALA 57 OK 68 100 - 69 - 5.1/6746=18, 1835/3.6=17...(13) HB VAL 78 + H ALA 57 OK 26 73 - 36 - 2.1/8841=8, 4.0/8845=8...(13) HB2 PRO 11 + H ALA 57 OK 25 100 - 25 - 1835/3.6=4, 1846/4.4=4...(5) HB3 MET 42 + H ALA 57 OK 23 78 - 30 - 4.3/7997=7, 1863=4...(7) HG2 GLN 71 + H ALA 57 OK 15 83 - 18 - 3.9/6745=3, 6737/4.6=2...(6) HG3 GLU 49 + H ALA 57 OK 14 89 - 16 - 4.0/6743=3, 6737/4.6=2...(6) HB2 ARG 16 + H ALA 57 OK 12 60 - 20 - 3.0/8328=3, 3.0/6743=2...(8) HG2 GLU 64 + H ALA 57 OK 12 65 - 18 - 4.9/6754=5, 3.0/6749=2...(7) Peak 6751 from nnoeabs.peaks (2.04, 8.36, 122.32 ppm; 4.88 A): 5 out of 10 assignments used, quality = 0.94: * HG3 GLU 56 + H ALA 57 OK 66 100 - 66 - 5.1/6746=18, 3.0/6749=15...(15) HB2 LYS 80 + H ALA 57 OK 45 99 - 46 - 4.7/7152=7, 2645=7...(14) HB3 GLU 40 + H ALA 57 OK 34 100 - 34 - 1360/3.6=8, 2.9/6747=6...(11) HB3 MET 27 + H ALA 57 OK 31 97 - 32 - 4.3/7568=12, 4.0/6755=7...(9) HB3 LYS 26 + H ALA 57 OK 28 98 - 29 - 4.3/6755=7, 1.8/8327=3...(12) HB3 ARG 25 - H ALA 57 OK 27 99 - 27 - 3.0/8344=6, 4.0/8348=4...(7) HG2 PRO 43 - H ALA 57 OK 14 78 - 17 - ~8336=2, 2.3/6748=2...(6) HG LEU 41 - H ALA 57 OK 13 100 - 13 - 1836/3.6=1, 1847/4.4=1...(5) HB2 GLU 72 - H ALA 57 OK 10 98 - 10 - 2.9/6743=2, ~1878=2 HB3 ARG 65 - H ALA 57 poor 9 85 - 10 - 3.0/6745=1, 6738/4.6=1 Peak 6752 from nnoeabs.peaks (3.76, 8.36, 122.32 ppm; 3.57 A): 1 out of 6 assignments used, quality = 1.00: * HA ALA 57 + H ALA 57 OK 100 100 - 100 - 3.0=100 HA VAL 81 - H ALA 57 OK 37 71 - 52 - 3.0/7152=7, 3.0/2731=7...(19) HA ARG 36 - H ALA 57 OK 21 95 - 23 - 1117/4.4=4, 3.0/6749=3...(7) HA LEU 35 - H ALA 57 OK 15 100 - 15 - 1880/2.9=3, ~8339=2, 6762/4.5=1 HA ILE 19 - H ALA 57 lone 8 81 - 9 - 4.0/8328=1, 1880/2.9=1 HA3 GLY 32 - H ALA 57 lone 6 78 - 7 - 1880/2.9=1 Peak 6753 from nnoeabs.peaks (0.43, 8.36, 122.32 ppm; 2.96 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 57 + H ALA 57 OK 100 100 - 100 - 2.9=100 Peak 6754 from nnoeabs.peaks (7.36, 8.36, 122.32 ppm; 3.66 A): 2 out of 3 assignments used, quality = 0.84: * H GLY 58 + H ALA 57 OK 81 100 - 81 - 4.5=55, 6763/2.9=30...(9) H GLU 64 + H ALA 57 OK 18 73 - 25 - 1882/2.9=4, 4.6/6746=4...(8) HE ARG 66 - H ALA 57 lone 7 83 - 8 - 1882/2.9=2, 6740/4.6=1 Peak 6755 from nnoeabs.peaks (7.61, 8.36, 122.32 ppm; 5.65 A): 2 out of 4 assignments used, quality = 0.94: * H MET 59 + H ALA 57 OK 87 100 - 87 - 6773/4.5=33, 6771=26...(14) H MET 27 + H ALA 57 OK 55 95 - 58 - 8355/2.9=14, 5.5/7568=12...(13) HD22 ASN 12 - H ALA 57 OK 21 100 - 21 - 8355/2.9=5, 8351/3.0=5...(5) HE22 GLN 83 - H ALA 57 OK 16 97 - 16 - 8355/2.9=3, 8351/3.0=3...(5) Peak 6756 from nnoeabs.peaks (7.36, 7.36, 99.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 58 + H GLY 58 OK 100 100 - 100 Peak 6757 from nnoeabs.peaks (3.96, 7.36, 99.78 ppm; 5.04 A): 5 out of 6 assignments used, quality = 0.79: * HA CYS 54 + H GLY 58 OK 58 100 - 58 - 1800/3.6=41, 1799/4.5=16...(5) HA LYS 37 + H GLY 58 OK 26 87 - 31 - 1878/3.6=9, 6743/4.5=6...(8) HA GLU 49 + H GLY 58 OK 15 100 - 15 - 1878/3.6=4, 6743/4.5=3 HA LEU 17 + H GLY 58 OK 13 99 - 13 - 1878/3.6=3, 6743/4.5=3...(4) HA GLU 72 + H GLY 58 OK 10 93 - 11 - 1878/3.6=3, 6743/4.5=2...(4) HA ARG 16 - H GLY 58 lone 7 73 - 10 - 1878/3.6=2, 6743/4.5=2 Peak 6758 from nnoeabs.peaks (3.82, 7.36, 99.78 ppm; 3.28 A): 3 out of 7 assignments used, quality = 0.88: HA3 GLY 58 + H GLY 58 OK 81 81 - 100 - 3.0=100 * HA THR 55 + H GLY 58 OK 29 100 - 29 - 1818=9, 3.6/6759=6...(7) HA ARG 65 + H GLY 58 OK 10 68 - 15 - 3.6/8514=3, 1885/3.0=2...(5) HA GLN 71 - H GLY 58 lone 6 97 - 6 - HA3 GLY 52 - H GLY 58 lone 5 97 - 5 - 6745/4.5=2 HB3 SER 86 - H GLY 58 lone 3 100 - 2 - HB2 SER 86 - H GLY 58 lone 2 100 - 2 - Peak 6759 from nnoeabs.peaks (8.43, 7.36, 99.78 ppm; 5.13 A): 4 out of 4 assignments used, quality = 0.95: * H GLU 56 + H GLY 58 OK 85 100 - 86 - 8324/3.6=28, 4.6/6754=26...(9) H ARG 63 + H GLY 58 OK 46 100 - 46 - 8359/3.0=8, 6746/4.5=7...(14) H ARG 31 + H GLY 58 OK 21 100 - 20 - 6746/4.5=4, 8359/3.0=3...(5) H ASP 85 + H GLY 58 OK 14 68 - 20 - 8324/3.6=5, 6740=4...(5) Peak 6760 from nnoeabs.peaks (3.88, 7.36, 99.78 ppm; 3.38 A): 0 out of 7 assignments used, low quality = 0.42: ! HA GLU 56 - H GLY 58 OK 36 100 - 36 - 3.6/6754=16, 6770/4.5=8...(7) HA GLU 40 - H GLY 58 OK 10 98 - 10 - 6770/4.5=3, 6747/4.5=2...(4) HA2 GLY 52 - H GLY 58 lone 8 99 - 8 - 6747/4.5=2, 6770/4.5=2 HA LEU 20 - H GLY 58 lone 6 97 - 6 - 6770/4.5=1 HA VAL 67 - H GLY 58 lone 5 95 - 5 - 6770/4.5=2 HA GLU 14 - H GLY 58 lone 2 95 - 2 - HB2 SER 46 - H GLY 58 lone 1 68 - 1 - Peak 6761 from nnoeabs.peaks (8.36, 7.36, 99.78 ppm; 3.65 A): 3 out of 5 assignments used, quality = 0.87: * H ALA 57 + H GLY 58 OK 80 100 - 80 - 4.5=55, 2.9/6763=30...(9) H VAL 81 + H GLY 58 OK 20 83 - 25 - 7152/4.5=5, 1879/3.6=5...(6) H MET 82 + H GLY 58 OK 17 76 - 22 - 7158/4.5=4, 1879/3.6=4...(8) H LEU 29 - H GLY 58 poor 10 92 - 11 - 6771/4.5=2, 7568/7563=2...(5) H GLU 40 - H GLY 58 poor 8 57 - 15 - 3.0/6760=5, 3.6/6764=2...(6) Peak 6762 from nnoeabs.peaks (3.76, 7.36, 99.78 ppm; 4.09 A): 1 out of 6 assignments used, quality = 1.00: * HA ALA 57 + H GLY 58 OK 100 100 - 100 - 3.6=100 HA VAL 81 - H GLY 58 OK 20 71 - 29 - 1880/3.6=6, 3.0/6761=5...(9) HA LEU 35 - H GLY 58 OK 13 100 - 13 - 1880/3.6=3, 6752/4.5=2...(4) HA ARG 36 - H GLY 58 OK 12 95 - 12 - 6772/4.5=3, 1880/3.6=3...(4) HA ILE 19 - H GLY 58 lone 6 81 - 8 - 3.2/8363=1, 1880/3.6=1...(4) HA3 GLY 32 - H GLY 58 lone 3 78 - 4 - 1880/3.6=2 Peak 6763 from nnoeabs.peaks (0.43, 7.36, 99.78 ppm; 3.47 A): 1 out of 1 assignment used, quality = 0.95: * QB ALA 57 + H GLY 58 OK 95 100 - 95 - 3.6=91, 2.9/6754=20...(12) Peak 6764 from nnoeabs.peaks (3.70, 7.36, 99.78 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * HA2 GLY 58 + H GLY 58 OK 100 100 - 100 - 3.0=100 HA ALA 39 - H GLY 58 OK 10 100 - 10 - 1890/3.0=2, 6774/4.5=2 HD2 PRO 11 - H GLY 58 lone 8 93 - 9 - 1890/3.0=2, 6774/4.5=2 HA GLU 75 - H GLY 58 poor 7 71 - 10 - 1890/3.0=2, 3.0/8360=1...(4) Peak 6765 from nnoeabs.peaks (3.84, 7.36, 99.78 ppm; 3.15 A): 1 out of 6 assignments used, quality = 1.00: * HA3 GLY 58 + H GLY 58 OK 100 100 - 100 - 3.0=100 HA THR 55 - H GLY 58 OK 19 81 - 24 - 1818=7, 3.6/6759=5...(7) HA ARG 65 - H GLY 58 OK 16 100 - 16 - 3.6/8514=3, 1885/3.0=2...(5) HA GLN 71 - H GLY 58 lone 5 97 - 6 - 1885/3.0=1 HB3 SER 86 - H GLY 58 lone 2 90 - 2 - HB2 SER 86 - H GLY 58 lone 2 89 - 2 - Peak 6766 from nnoeabs.peaks (7.61, 7.36, 99.78 ppm; 3.58 A): 3 out of 4 assignments used, quality = 0.85: * H MET 59 + H GLY 58 OK 75 100 - 75 - 4.5=49, 6775/3.0=20...(11) H MET 27 + H GLY 58 OK 33 95 - 35 - 5.5/7563=9, 8355/3.6=5...(11) HD22 ASN 12 + H GLY 58 OK 10 100 - 10 - 8355/3.6=2, 1892/3.0=2...(5) HE22 GLN 83 - H GLY 58 lone 7 97 - 7 - 8355/3.6=1, 1892/3.0=1 Peak 6767 from nnoeabs.peaks (7.98, 7.36, 99.78 ppm; 5.29 A): 3 out of 3 assignments used, quality = 0.94: * H TYR 60 + H GLY 58 OK 85 100 - 85 - 6787=34, 4.6/6773=29...(11) H ALA 77 + H GLY 58 OK 48 89 - 54 - 8801/3.6=29, 1875/3.6=15...(6) H GLY 44 + H GLY 58 OK 17 93 - 17 - 6782/4.5=5, 8356/3.6=5 Peak 6768 from nnoeabs.peaks (7.61, 7.61, 121.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 59 + H MET 59 OK 100 100 - 100 Peak 6769 from nnoeabs.peaks (3.82, 7.61, 121.49 ppm; 3.67 A): 2 out of 7 assignments used, quality = 0.86: HA3 GLY 58 + H MET 59 OK 81 81 - 100 - 3.6=100 * HA THR 55 + H MET 59 OK 29 100 - 29 - 1818/4.5=9, 3.6/8370=9...(5) HA ARG 65 - H MET 59 poor 7 68 - 10 - 1885/3.6=2, 6789/4.6=2...(4) HA GLN 71 - H MET 59 lone 6 97 - 7 - 6789/4.6=1 HA3 GLY 52 - H MET 59 lone 6 97 - 6 - 8195/8282=1, ~8384=1 HB3 SER 86 - H MET 59 lone 2 100 - 2 - HB2 SER 86 - H MET 59 lone 2 100 - 2 - Peak 6770 from nnoeabs.peaks (3.88, 7.61, 121.49 ppm; 3.32 A): 4 out of 7 assignments used, quality = 0.75: * HA GLU 56 + H MET 59 OK 59 100 - 60 - 1838=15, 6760/4.5=8...(16) HA GLU 40 + H MET 59 OK 21 98 - 21 - 1838=4, 1915/3.8=3...(10) HA VAL 67 + H MET 59 OK 14 95 - 15 - 6785/4.6=3, 1915/3.8=3...(6) HA2 GLY 52 + H MET 59 OK 11 99 - 11 - 6760/4.5=2, 1915/3.8=1 HA LEU 20 - H MET 59 lone 7 97 - 7 - 6760/4.5=1, 1915/3.8=1 HA GLU 14 - H MET 59 lone 7 95 - 7 - 1915/3.8=1 HB2 SER 46 - H MET 59 lone 1 68 - 1 - Peak 6771 from nnoeabs.peaks (8.36, 7.61, 121.49 ppm; 4.72 A): 5 out of 5 assignments used, quality = 0.89: * H ALA 57 + H MET 59 OK 76 100 - 76 - 4.5/6773=25, 3.6/6770=20...(12) H LEU 29 + H MET 59 OK 21 92 - 23 - 4.6/6313=6, 4.4/7610=5...(6) H VAL 81 + H MET 59 OK 18 83 - 22 - 6761/4.5=5, 3.0/6772=4...(10) H MET 82 + H MET 59 OK 17 76 - 22 - 6761/4.5=4, 3.6/6772=3...(5) H GLU 40 + H MET 59 OK 12 57 - 21 - 3.0/6770=8, 3.6/6774=4...(5) Peak 6772 from nnoeabs.peaks (3.76, 7.61, 121.49 ppm; 4.84 A): 4 out of 6 assignments used, quality = 0.85: * HA ALA 57 + H MET 59 OK 72 100 - 72 - 3.6/6773=32, 3.0/6771=18...(8) HA ARG 36 + H MET 59 OK 25 95 - 26 - 3.6/6783=7, 6786/4.6=6...(7) HA VAL 81 + H MET 59 OK 16 71 - 22 - 3.0/6771=4, 6762/4.5=4...(7) HA LEU 35 + H MET 59 OK 14 100 - 14 - 6786/4.6=4, 6762/4.5=2 HA ILE 19 - H MET 59 poor 9 81 - 10 - ~6137=3, 6786/4.6=2, 6762/4.5=1 HA3 GLY 32 - H MET 59 lone 3 78 - 4 - Peak 6773 from nnoeabs.peaks (7.36, 7.61, 121.49 ppm; 3.38 A): 2 out of 3 assignments used, quality = 0.73: * H GLY 58 + H MET 59 OK 69 100 - 69 - 4.5=41, 3.0/6775=18...(10) H GLU 64 + H MET 59 OK 13 73 - 17 - 4.6/8370=4, 1889/3.6=3...(4) HE ARG 66 - H MET 59 lone 6 83 - 8 - 1889/3.6=2, 1883/3.6=2 Peak 6774 from nnoeabs.peaks (3.70, 7.61, 121.49 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: * HA2 GLY 58 + H MET 59 OK 100 100 - 100 - 3.6=100 HA ALA 39 - H MET 59 OK 15 100 - 15 - 6788/4.6=2, 1890/3.6=2...(6) HD2 PRO 11 - H MET 59 OK 15 93 - 16 - 6788/4.6=2, 1890/3.6=2...(7) HA GLU 75 - H MET 59 OK 11 71 - 16 - 4.1/6780=3, 6788/4.6=3...(7) Peak 6775 from nnoeabs.peaks (3.84, 7.61, 121.49 ppm; 3.35 A): 3 out of 6 assignments used, quality = 0.92: * HA3 GLY 58 + H MET 59 OK 89 100 - 89 - 3.6=83, 3.0/6773=20...(7) HA THR 55 + H MET 59 OK 19 81 - 23 - 3.6/8370=7, 3.2/8282=7...(4) HA ARG 65 + H MET 59 OK 12 100 - 12 - 6789/4.6=2, 1885/3.6=2 HA GLN 71 - H MET 59 lone 6 97 - 6 - 6789/4.6=2, 1885/3.6=1 HB3 SER 86 - H MET 59 lone 2 90 - 2 - HB2 SER 86 - H MET 59 lone 2 89 - 2 - Peak 6776 from nnoeabs.peaks (4.26, 7.61, 121.49 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 59 + H MET 59 OK 100 100 - 100 - 3.0=100 HA GLN 83 - H MET 59 OK 27 96 - 28 - 1917/3.8=5, 1908/3.8=4...(14) HA ALA 15 - H MET 59 OK 13 100 - 13 - 1917/3.8=3, 1908/3.8=2...(6) Peak 6777 from nnoeabs.peaks (1.90, 7.61, 121.49 ppm; 3.53 A): 2 out of 13 assignments used, quality = 0.94: * HB2 MET 59 + H MET 59 OK 91 100 - 91 - 3.8=81, 1.8/6778=16...(7) HB2 GLU 56 + H MET 59 OK 33 85 - 39 - 3.0/6770=14, 3.9/8370=8...(9) HB2 PRO 43 - H MET 59 OK 27 99 - 28 - 1908/3.0=5, 1907=4...(10) HB VAL 67 - H MET 59 OK 13 100 - 13 - 3.0/6770=3, 6792/4.6=2...(4) HB2 ARG 25 - H MET 59 OK 13 87 - 14 - 3.0/7531=5, 4.4/6293=3 QE MET 42 - H MET 59 OK 12 99 - 12 - 8006/3.6=3 HB3 PRO 11 - H MET 59 lone 9 97 - 10 - 3.0/6774=2, 1897/3.0=1 HB3 ARG 36 - H MET 59 poor 9 76 - 12 - 3.0/6772=3, 4.6/6783=3 QE MET 82 - H MET 59 lone 6 81 - 7 - 2794/3.8=1 HB ILE 33 - H MET 59 lone 6 100 - 6 - HB2 GLN 71 - H MET 59 lone 4 81 - 5 - 3.0/6775=1 HB3 LYS 84 - H MET 59 lone 2 63 - 3 - 4.6/8370=1 HB3 GLU 72 - H MET 59 lone 1 71 - 2 - Peak 6778 from nnoeabs.peaks (2.14, 7.61, 121.49 ppm; 3.19 A): 4 out of 9 assignments used, quality = 0.91: * HB3 MET 59 + H MET 59 OK 77 100 - 77 - 3.8=60, 3.0/6780=13...(7) HB2 MET 27 + H MET 59 OK 39 93 - 42 - 801=7, 2.8/6779=6...(15) HB3 GLN 83 + H MET 59 OK 21 100 - 21 - 3.0/6776=4, 1898/3.0=3...(10) HB2 GLN 83 + H MET 59 OK 21 99 - 21 - 3.0/6776=4, 1898/3.0=3...(10) HG2 ARG 16 - H MET 59 lone 9 100 - 9 - 1898/3.0=1, 3.9/6783=1...(4) HB3 GLU 75 - H MET 59 poor 7 63 - 11 - 3.0/6780=3, 3.0/6774=1 HB3 MET 82 - H MET 59 lone 6 87 - 7 - 4.0/6771=1 HB3 LEU 17 - H MET 59 lone 4 65 - 7 - 1.8/8374=2 HB2 LEU 41 - H MET 59 lone 4 60 - 7 - Peak 6779 from nnoeabs.peaks (2.53, 7.61, 121.49 ppm; 3.43 A): 4 out of 5 assignments used, quality = 0.93: * HG2 MET 59 + H MET 59 OK 65 100 - 65 - 5.0=32, 1.8/6780=21...(8) HG2 MET 27 + H MET 59 OK 50 100 - 51 - 2.8/801=7, 3.3/833=7...(18) HG3 MET 27 + H MET 59 OK 50 99 - 51 - 2.8/801=7, 3.3/833=7...(18) HG3 MET 76 + H MET 59 OK 19 100 - 19 - 1899/3.0=3, 6794/4.6=3...(7) HG3 GLU 64 - H MET 59 poor 10 96 - 10 - 4.9/6773=2, 2132/4.5=1 Peak 6780 from nnoeabs.peaks (2.59, 7.61, 121.49 ppm; 3.63 A): 3 out of 4 assignments used, quality = 0.78: * HG3 MET 59 + H MET 59 OK 68 100 - 68 - 5.0=38, 1.8/6779=13...(10) HB3 ASN 34 + H MET 59 OK 19 100 - 19 - 1900/3.0=4, 1921/3.8=4...(7) HG3 GLU 75 + H MET 59 OK 14 76 - 18 - 1900/3.0=3, 1921/3.8=3...(8) HB2 ASP 85 - H MET 59 lone 9 93 - 9 - 1900/3.0=2, 4.0/8370=2...(4) Peak 6781 from nnoeabs.peaks (1.94, 7.61, 121.49 ppm; 3.55 A): 8 out of 14 assignments used, quality = 0.90: * QE MET 59 + H MET 59 OK 59 100 - 59 - 6.2=19, 3.4/6780=15...(9) HB2 GLU 56 + H MET 59 OK 38 92 - 42 - 3.0/6770=14, 3.9/8370=8...(9) HG3 PRO 43 + H MET 59 OK 22 85 - 26 - 1901/3.0=4, 1922/3.8=4...(10) HB3 ARG 36 + H MET 59 OK 14 97 - 15 - 3.0/6772=3, 4.6/6783=3...(4) HB2 PRO 43 + H MET 59 OK 14 68 - 21 - 1901/3.0=3, 1922/3.8=3...(9) HB2 ARG 25 + H MET 59 OK 14 90 - 15 - 3.0/7531=5, 4.4/6293=3...(4) HB VAL 81 + H MET 59 OK 13 100 - 13 - 3.0/6772=2, 3.9/6771=2 HG3 PRO 11 + H MET 59 OK 11 96 - 11 - 2.3/6774=3, 1901/3.0=1...(4) HG2 GLU 75 - H MET 59 poor 10 63 - 15 - 1.8/6780=4, ~1900=2...(6) HB2 ARG 65 - H MET 59 poor 10 92 - 10 - 2149/3.6=3, 3.0/6775=3 HB3 LYS 80 - H MET 59 lone 9 99 - 9 - 6796/4.6=2, 4.7/6771=2 QE MET 82 - H MET 59 lone 8 95 - 9 - 2794/3.8=2, 1901/3.0=1 HB VAL 69 - H MET 59 lone 6 99 - 6 - QE MET 42 - H MET 59 lone 5 65 - 8 - 8006/3.6=2 Peak 6782 from nnoeabs.peaks (7.98, 7.61, 121.49 ppm; 3.38 A): 3 out of 3 assignments used, quality = 0.77: * H TYR 60 + H MET 59 OK 68 100 - 68 - 4.6=39, 1923/3.8=10...(13) H ALA 77 + H MET 59 OK 17 89 - 19 - 1902/3.0=4, 6767/4.5=3...(9) H GLY 44 + H MET 59 OK 13 93 - 14 - 1902/3.0=3, 1923/3.8=3...(5) Peak 6783 from nnoeabs.peaks (7.21, 7.61, 121.49 ppm; 4.74 A): 3 out of 3 assignments used, quality = 0.86: * H ALA 61 + H MET 59 OK 78 100 - 78 - 6808=30, 6802/4.6=24...(10) H LYS 37 + H MET 59 OK 27 87 - 31 - 6802/4.6=7, 3.6/6772=5...(9) HE ARG 16 + H MET 59 OK 13 83 - 16 - 3.9/8374=3, 1887/3.6=2...(6) Peak 6784 from nnoeabs.peaks (7.98, 7.98, 121.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 60 + H TYR 60 OK 100 100 - 100 Peak 6785 from nnoeabs.peaks (3.88, 7.98, 121.09 ppm; 4.57 A): 6 out of 7 assignments used, quality = 0.89: * HA GLU 56 + H TYR 60 OK 59 100 - 59 - 6770/4.6=15, 4.8/6786=13...(13) HA VAL 67 + H TYR 60 OK 45 95 - 48 - 3.2/9037=21, 3.2/9038=16...(7) HA GLU 40 + H TYR 60 OK 22 98 - 23 - 6770/4.6=5, 1915/4.6=5...(5) HA LEU 20 + H TYR 60 OK 16 97 - 16 - 3.0/8417=2, 6770/4.6=2...(7) HA2 GLY 52 + H TYR 60 OK 14 99 - 14 - 6770/4.6=3, 1915/4.6=2...(5) HA GLU 14 + H TYR 60 OK 10 95 - 10 - 1915/4.6=2, 6770/4.6=2...(4) HB2 SER 46 - H TYR 60 lone 2 68 - 2 - Peak 6786 from nnoeabs.peaks (3.76, 7.98, 121.09 ppm; 4.04 A): 4 out of 6 assignments used, quality = 0.88: * HA ALA 57 + H TYR 60 OK 76 100 - 76 - 1877/4.0=18, 1875=17...(13) HA ARG 36 + H TYR 60 OK 30 95 - 31 - 3.6/6802=7, 1123/4.6=4...(9) HA LEU 35 + H TYR 60 OK 19 100 - 19 - 7810/4.5=4, 6805/4.6=4...(6) HA VAL 81 + H TYR 60 OK 10 71 - 14 - 6772/4.6=2, 6805/4.6=2...(5) HA ILE 19 - H TYR 60 poor 8 81 - 10 - 8401/4.5=2, 1966/4.0=1...(4) HA3 GLY 32 - H TYR 60 lone 4 78 - 5 - Peak 6787 from nnoeabs.peaks (7.36, 7.98, 121.09 ppm; 5.34 A): 2 out of 3 assignments used, quality = 0.89: * H GLY 58 + H TYR 60 OK 84 100 - 84 - 6773/4.6=30, 6767=28...(11) H GLU 64 + H TYR 60 OK 27 73 - 37 - 8396/3.0=14, 6860/6824=6...(10) HE ARG 66 - H TYR 60 poor 10 83 - 11 - 6773/4.6=3, 8527/8424=2 Peak 6788 from nnoeabs.peaks (3.70, 7.98, 121.09 ppm; 4.90 A): 4 out of 4 assignments used, quality = 0.85: * HA2 GLY 58 + H TYR 60 OK 72 100 - 72 - 3.6/6782=29, 1.8/6789=21...(7) HA GLU 75 + H TYR 60 OK 20 71 - 28 - 3.6/7068=6, 4.1/6795=4...(9) HD2 PRO 11 + H TYR 60 OK 19 93 - 20 - 6806/4.6=6, 6774/4.6=3...(6) HA ALA 39 + H TYR 60 OK 18 100 - 18 - 7918/4.6=6, 6774/4.6=3 Peak 6789 from nnoeabs.peaks (3.84, 7.98, 121.09 ppm; 4.80 A): 4 out of 6 assignments used, quality = 0.86: * HA3 GLY 58 + H TYR 60 OK 71 100 - 71 - 3.6/6782=28, 1.8/6788=21...(9) HA ARG 65 + H TYR 60 OK 31 100 - 32 - 8532/3.0=8, 6807/4.6=6...(12) HA GLN 71 + H TYR 60 OK 19 97 - 20 - 6807/4.6=3, 8662/4.5=2...(7) HA THR 55 + H TYR 60 OK 12 81 - 15 - 6775/4.6=5, 1818/6787=4 HB3 SER 86 - H TYR 60 lone 3 90 - 3 - HB2 SER 86 - H TYR 60 lone 3 89 - 3 - Peak 6790 from nnoeabs.peaks (7.61, 7.98, 121.09 ppm; 3.29 A): 4 out of 4 assignments used, quality = 0.79: * H MET 59 + H TYR 60 OK 65 100 - 65 - 4.6=36, 3.8/1923=9...(13) H MET 27 + H TYR 60 OK 22 95 - 24 - 1895/3.6=4, 1916/4.6=3...(8) HE22 GLN 83 + H TYR 60 OK 13 97 - 13 - 1895/3.6=3, 1916/4.6=2...(7) HD22 ASN 12 + H TYR 60 OK 11 100 - 10 - 3.5/6798=2, 6035/4.0=2...(4) Peak 6791 from nnoeabs.peaks (4.26, 7.98, 121.09 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 59 + H TYR 60 OK 100 100 - 100 - 3.6=100 HA GLN 83 - H TYR 60 OK 26 96 - 27 - 1917/4.6=6, 6776/4.6=5...(8) HA ALA 15 - H TYR 60 OK 13 100 - 13 - 1917/4.6=3, 1908/4.6=3...(5) Peak 6792 from nnoeabs.peaks (1.90, 7.98, 121.09 ppm; 3.97 A): 3 out of 13 assignments used, quality = 0.93: * HB2 MET 59 + H TYR 60 OK 82 100 - 82 - 4.6=63, 1.8/1923=20...(9) HB VAL 67 + H TYR 60 OK 38 100 - 38 - 2.1/9037=19, 2.1/9038=12...(6) HB2 PRO 43 + H TYR 60 OK 33 99 - 34 - 1908/3.6=5, 2.3/1499=5...(13) HB2 GLU 56 - H TYR 60 OK 23 85 - 27 - 3.0/6785=8, 1897/3.6=4...(7) QE MET 42 - H TYR 60 OK 17 99 - 17 - 7993/4.5=3, 4.3/8416=2...(6) HB3 ARG 36 - H TYR 60 OK 16 76 - 21 - 3.0/6786=6, 4.6/6802=5...(5) HB2 ARG 25 - H TYR 60 OK 12 87 - 13 - 4.0/6800=3, 637/4.5=3 HB3 PRO 11 - H TYR 60 OK 11 97 - 11 - 3.0/6788=3, 1897/3.6=1 HB2 GLN 71 - H TYR 60 lone 8 81 - 9 - 3.0/6789=3, 3.0/8244=2 HB ILE 33 - H TYR 60 lone 7 100 - 7 - QE MET 82 - H TYR 60 lone 6 81 - 8 - 2794/4.6=1 HB3 LYS 84 - H TYR 60 lone 2 63 - 3 - HB3 GLU 72 - H TYR 60 lone 2 71 - 3 - Peak 6793 from nnoeabs.peaks (2.14, 7.98, 121.09 ppm; 3.84 A): 5 out of 9 assignments used, quality = 0.90: * HB3 MET 59 + H TYR 60 OK 77 100 - 77 - 4.6=56, 3.8/6782=19...(9) HB2 MET 27 + H TYR 60 OK 26 93 - 28 - 801/4.6=5, 4.0/6790=5...(8) HB3 GLN 83 + H TYR 60 OK 18 100 - 18 - 3.0/6791=5, 1898/3.6=4...(5) HB2 GLN 83 + H TYR 60 OK 17 99 - 18 - 3.0/6791=5, 1898/3.6=4...(5) HB3 GLU 75 + H TYR 60 OK 12 63 - 19 - 4.1/7068=4, 3.0/6788=3...(8) HG2 ARG 16 - H TYR 60 lone 9 100 - 9 - 1898/3.6=2, 3.9/6802=2...(4) HB3 MET 82 - H TYR 60 lone 5 87 - 6 - 1898/3.6=1 HB3 LEU 17 - H TYR 60 lone 3 65 - 4 - HB2 LEU 41 - H TYR 60 lone 3 60 - 5 - Peak 6794 from nnoeabs.peaks (2.53, 7.98, 121.09 ppm; 5.09 A): 4 out of 5 assignments used, quality = 0.98: * HG2 MET 59 + H TYR 60 OK 72 100 - 72 - 3.0/1923=26, 5.0/6782=23...(10) HG3 MET 76 + H TYR 60 OK 63 100 - 63 - 3.0/2538=9, 3.0/2547=9...(17) HG2 MET 27 + H TYR 60 OK 57 100 - 57 - 1899/3.6=9, 6779/4.6=9...(13) HG3 MET 27 + H TYR 60 OK 56 99 - 57 - 1899/3.6=9, 6779/4.6=9...(13) HG3 GLU 64 - H TYR 60 OK 16 96 - 17 - 4.9/6787=5, 8420/3.0=2...(6) Peak 6795 from nnoeabs.peaks (2.59, 7.98, 121.09 ppm; 5.81 A): 4 out of 4 assignments used, quality = 0.92: * HG3 MET 59 + H TYR 60 OK 76 100 - 76 - 3.0/1923=31, 5.0/6782=28...(10) HB3 ASN 34 + H TYR 60 OK 45 100 - 45 - 7759/4.6=11, 1900/3.6=8...(9) HG3 GLU 75 + H TYR 60 OK 32 76 - 42 - 5.0/7068=6, 1921/4.6=6...(11) HB2 ASP 85 + H TYR 60 OK 14 93 - 14 - 6780/4.6=3, 1900/3.6=3...(4) Peak 6796 from nnoeabs.peaks (1.94, 7.98, 121.09 ppm; 3.99 A): 12 out of 14 assignments used, quality = 0.95: * QE MET 59 + H TYR 60 OK 49 100 - 49 - 4.1/1923=13, 1942/4.6=11...(8) HB3 LYS 80 + H TYR 60 OK 32 99 - 32 - 8883/6.5=5, 3.0/8417=5...(10) HB2 GLU 56 + H TYR 60 OK 29 92 - 32 - 3.0/6785=9, 1901/3.6=5...(9) HG3 PRO 43 + H TYR 60 OK 25 85 - 29 - 1901/3.6=4, 2.3/1515=4...(11) HB3 ARG 36 + H TYR 60 OK 25 97 - 25 - 3.0/6786=6, 4.6/6802=5...(8) HB2 PRO 43 + H TYR 60 OK 20 68 - 29 - 2.3/1499=5, 1.8/1515=4...(14) HB2 ARG 65 + H TYR 60 OK 14 92 - 15 - 3.0/6789=5, ~8532=3 HB2 ARG 25 + H TYR 60 OK 13 90 - 15 - 4.0/6800=3, 637/4.5=3...(5) HG2 GLU 75 + H TYR 60 OK 13 63 - 21 - 5.0/7068=3, 1.8/6795=3...(7) HB VAL 81 + H TYR 60 OK 12 100 - 12 - 3.0/6786=2, 6781/4.6=1 HG3 PRO 11 + H TYR 60 OK 12 96 - 13 - 2.3/6788=4, 1901/3.6=1...(4) HB VAL 69 + H TYR 60 OK 10 99 - 10 - 8883/6.5=3 QE MET 82 - H TYR 60 lone 9 95 - 9 - 2794/4.6=2, 1901/3.6=1 QE MET 42 - H TYR 60 poor 8 65 - 12 - 7993/4.5=2, 4.3/8416=2 Peak 6797 from nnoeabs.peaks (4.14, 7.98, 121.09 ppm; 3.40 A): 1 out of 6 assignments used, quality = 1.00: * HA TYR 60 + H TYR 60 OK 100 100 - 100 - 3.0=100 HA LEU 62 - H TYR 60 OK 38 100 - 38 - 3.0/6824=15, 4.9/8424=5...(9) HA ASP 73 - H TYR 60 OK 15 87 - 17 - 8736/4.5=3, 1968/4.0=3...(7) HA PRO 43 - H TYR 60 OK 13 68 - 19 - 1499=4, 2.3/6792=3...(8) HA ARG 31 - H TYR 60 poor 8 73 - 11 - ~1955=2, 6811/4.6=1 HB THR 30 - H TYR 60 lone 7 87 - 8 - 3.0/2461=2 Peak 6798 from nnoeabs.peaks (3.01, 7.98, 121.09 ppm; 3.29 A): 3 out of 4 assignments used, quality = 0.86: * HB2 TYR 60 + H TYR 60 OK 81 100 - 81 - 4.0=57, 1.8/6799=23...(8) HB2 ASN 28 + H TYR 60 OK 20 97 - 21 - 1950/3.0=5, 1969/4.0=4...(6) HB3 ASN 12 + H TYR 60 OK 10 100 - 10 - 3.5/6790=2, 1950/3.0=2...(5) HE3 LYS 26 - H TYR 60 lone 3 57 - 5 - 3.8/8417=1, 3.8/8417=1 Peak 6799 from nnoeabs.peaks (3.10, 7.98, 121.09 ppm; 3.47 A): 2 out of 3 assignments used, quality = 0.91: * HB3 TYR 60 + H TYR 60 OK 87 100 - 87 - 4.0=67, 1.8/6798=27...(7) HD2 ARG 63 + H TYR 60 OK 33 95 - 35 - 1951/3.0=9, 8488/4.5=6...(9) HB3 HIS 3 - H TYR 60 lone 5 100 - 5 - 1951/3.0=1 Peak 6800 from nnoeabs.peaks (7.17, 7.98, 121.09 ppm; 3.30 A): 3 out of 6 assignments used, quality = 0.85: * QD TYR 60 + H TYR 60 OK 78 100 - 78 - 4.5=40, 2.5/6798=21...(8) H LYS 37 + H TYR 60 OK 18 85 - 21 - 3.6/6786=3, 6814/4.6=3...(6) H ARG 25 + H TYR 60 OK 13 93 - 14 - 1952/3.0=2, 7530/4.6=2...(5) QD PHE 74 - H TYR 60 poor 9 76 - 12 - 1952/3.0=2, 3.7/2461=2...(6) HZ PHE 74 - H TYR 60 lone 5 78 - 7 - 1952/3.0=1 HD2 HIS 23 - H TYR 60 lone 4 95 - 4 - Peak 6801 from nnoeabs.peaks (6.60, 7.98, 121.09 ppm; 5.79 A): 1 out of 1 assignment used, quality = 0.97: * QE TYR 60 + H TYR 60 OK 97 100 - 97 - 6.5=71, 1953/3.0=43...(13) Peak 6802 from nnoeabs.peaks (7.21, 7.98, 121.09 ppm; 3.18 A): 2 out of 3 assignments used, quality = 0.74: * H ALA 61 + H TYR 60 OK 68 100 - 68 - 4.6=32, 1973/4.0=12...(11) H LYS 37 + H TYR 60 OK 18 87 - 21 - 1954/3.0=3, 3.6/6786=3...(7) HE ARG 16 - H TYR 60 lone 6 83 - 7 - 6783/4.6=1, 1954/3.0=1 Peak 6803 from nnoeabs.peaks (7.71, 7.98, 121.09 ppm; 4.78 A): 3 out of 3 assignments used, quality = 0.86: * H LEU 62 + H TYR 60 OK 77 100 - 77 - 6824=29, 1903/3.6=28...(9) H LYS 80 + H TYR 60 OK 24 73 - 32 - 5.0/8417=5, 4.0/6796=4...(11) HD21 ASN 34 + H TYR 60 OK 20 83 - 24 - 6818/4.6=7, 3.5/6795=6...(6) Peak 6804 from nnoeabs.peaks (7.21, 7.21, 120.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + H ALA 61 OK 100 100 - 100 Peak 6805 from nnoeabs.peaks (3.76, 7.21, 120.45 ppm; 4.88 A): 3 out of 6 assignments used, quality = 0.98: * HA ALA 57 + H ALA 61 OK 87 100 - 87 - 2.1/8452=35, 1877/4.7=22...(17) HA ARG 36 + H ALA 61 OK 63 95 - 66 - 1123=11, ~9029=9...(22) HA LEU 35 + H ALA 61 OK 53 100 - 53 - 3.8/7804=8, 3.6/6456=8...(17) HA VAL 81 - H ALA 61 OK 26 71 - 36 - 3.2/8446=5, ~8899=4...(14) HA ILE 19 - H ALA 61 OK 15 81 - 18 - 8401/4.5=2, 7400/2.9=2...(6) HA3 GLY 32 - H ALA 61 lone 8 78 - 10 - ~6386=1, 1.8/6816=1 Peak 6806 from nnoeabs.peaks (3.70, 7.21, 120.45 ppm; 4.49 A): 3 out of 4 assignments used, quality = 0.90: * HA2 GLY 58 + H ALA 61 OK 80 100 - 80 - 1887=23, 4.8/8452=19...(13) HD2 PRO 11 + H ALA 61 OK 34 93 - 37 - 1981/2.9=7, 1.8/6816=4...(14) HA ALA 39 + H ALA 61 OK 27 100 - 27 - 7918=9, 2.9/6505=4...(5) HA GLU 75 - H ALA 61 lone 7 71 - 10 - 6788/4.6=3, 1981/2.9=1 Peak 6807 from nnoeabs.peaks (3.84, 7.21, 120.45 ppm; 4.91 A): 3 out of 6 assignments used, quality = 0.95: * HA3 GLY 58 + H ALA 61 OK 87 100 - 87 - 1.8/1887=27, 4.8/8452=23...(16) HA ARG 65 + H ALA 61 OK 46 100 - 47 - ~8425=10, 1982/2.9=10...(9) HA GLN 71 + H ALA 61 OK 27 97 - 28 - 5.4/8668=5, 1982/2.9=4...(8) HA THR 55 - H ALA 61 OK 17 81 - 21 - 3.6/6819=8, 1982/2.9=3...(7) HB3 SER 86 - H ALA 61 lone 4 90 - 5 - HB2 SER 86 - H ALA 61 lone 4 89 - 5 - Peak 6808 from nnoeabs.peaks (7.61, 7.21, 120.45 ppm; 4.65 A): 4 out of 4 assignments used, quality = 0.87: * H MET 59 + H ALA 61 OK 77 100 - 78 - 6783=31, 4.6/6802=23...(10) H MET 27 + H ALA 61 OK 22 95 - 24 - 8423/2.9=6, 6790/4.6=6...(7) HD22 ASN 12 + H ALA 61 OK 18 100 - 17 - 3.5/6812=4, 8423/2.9=3...(5) HE22 GLN 83 + H ALA 61 OK 12 97 - 12 - 6790/4.6=4, 5.7/6809=3...(4) Peak 6809 from nnoeabs.peaks (4.26, 7.21, 120.45 ppm; 5.28 A): 3 out of 3 assignments used, quality = 0.83: * HA MET 59 + H ALA 61 OK 74 100 - 74 - 3.6/6802=34, 1903/4.7=27...(8) HA GLN 83 + H ALA 61 OK 20 96 - 21 - 6791/4.6=6, 6823/4.7=4...(6) HA ALA 15 + H ALA 61 OK 15 100 - 15 - 6823/4.7=6, 6791/4.6=3...(4) Peak 6810 from nnoeabs.peaks (7.98, 7.21, 120.45 ppm; 3.34 A): 3 out of 3 assignments used, quality = 0.84: * H TYR 60 + H ALA 61 OK 73 100 - 73 - 4.6=37, 4.0/1973=13...(12) H ALA 77 + H ALA 61 OK 30 89 - 34 - 1948/3.6=5, 8826/4.5=4...(10) H GLY 44 + H ALA 61 OK 15 93 - 16 - 1948/3.6=2, 6573/3.0=2...(8) Peak 6811 from nnoeabs.peaks (4.14, 7.21, 120.45 ppm; 3.92 A): 2 out of 6 assignments used, quality = 1.00: * HA TYR 60 + H ALA 61 OK 100 100 - 100 - 3.6=100 HA LEU 62 + H ALA 61 OK 71 100 - 71 - 3.0/6826=25, 4.9/6817=14...(16) HA ASP 73 - H ALA 61 OK 26 87 - 30 - 3.0/8450=5, 8736/4.5=4...(13) HA ARG 31 - H ALA 61 OK 17 73 - 24 - 3.0/6819=5, ~8431=3...(8) HB THR 30 - H ALA 61 OK 16 87 - 18 - 4.7/6819=3, 3.0/6816=2...(6) HA PRO 43 - H ALA 61 poor 9 68 - 13 - 3.6/6810=4, 1499/4.6=2 Peak 6812 from nnoeabs.peaks (3.01, 7.21, 120.45 ppm; 3.54 A): 3 out of 4 assignments used, quality = 0.86: * HB2 TYR 60 + H ALA 61 OK 80 100 - 80 - 4.7=44, 2.5/6814=26...(9) HB2 ASN 28 + H ALA 61 OK 22 97 - 22 - 1950/3.6=5, 1965=5...(6) HB3 ASN 12 + H ALA 61 OK 12 100 - 12 - 3.5/6808=2, 1950/3.6=2...(7) HE3 LYS 26 - H ALA 61 lone 3 57 - 5 - 3.8/6817=1, 3.8/6817=1 Peak 6813 from nnoeabs.peaks (3.10, 7.21, 120.45 ppm; 3.64 A): 2 out of 3 assignments used, quality = 0.89: * HB3 TYR 60 + H ALA 61 OK 83 100 - 83 - 4.7=48, 2.5/6814=27...(10) HD2 ARG 63 + H ALA 61 OK 36 95 - 38 - 1951/3.6=8, 5.5/6840=7...(12) HB3 HIS 3 - H ALA 61 lone 7 100 - 7 - 1951/3.6=1 Peak 6814 from nnoeabs.peaks (7.17, 7.21, 120.45 ppm; 2.40 A): 2 out of 6 assignments used, quality = 0.51: * QD TYR 60 + H ALA 61 OK 44 100 - 44 - 4.5=15, 2.5/6812=9...(10) H LYS 37 + H ALA 61 OK 14 85 - 17 - 3.6/1123=1, 7837/4.7=1...(5) QD PHE 74 - H ALA 61 lone 5 76 - 7 - H ARG 25 - H ALA 61 lone 4 93 - 4 - HZ PHE 74 - H ALA 61 lone 2 78 - 3 - HD2 HIS 23 - H ALA 61 lone 1 95 - 1 - Peak 6816 from nnoeabs.peaks (4.01, 7.21, 120.45 ppm; 3.35 A): 1 out of 10 assignments used, quality = 1.00: * HA ALA 61 + H ALA 61 OK 100 100 - 100 - 3.0=100 HA ARG 63 - H ALA 61 OK 32 93 - 34 - 2.9/6840=11, ~8490=3...(10) HD3 PRO 11 - H ALA 61 OK 18 89 - 21 - 1.8/6806=5, ~1981=3...(7) HA PHE 74 - H ALA 61 OK 16 92 - 18 - 8749/8452=3, 3.7/6814=2...(6) HA THR 30 - H ALA 61 OK 13 83 - 16 - 3.6/6819=3, 3.0/6811=1...(6) HA3 GLY 44 - H ALA 61 OK 10 100 - 10 - 3.0/6810=4, 1536/4.6=1 HA ALA 48 - H ALA 61 lone 6 65 - 9 - 2.1/6817=3, 1577/2.9=1 HA ILE 33 - H ALA 61 lone 6 83 - 7 - HA ALA 79 - H ALA 61 lone 6 83 - 7 - 3.6/6818=2, 2614/4.7=1 HA2 GLY 32 - H ALA 61 lone 5 97 - 5 - Peak 6817 from nnoeabs.peaks (1.39, 7.21, 120.45 ppm; 2.79 A): 3 out of 7 assignments used, quality = 0.94: * QB ALA 61 + H ALA 61 OK 92 100 - 92 - 2.9=89, 3.6/6826=11...(8) HG2 LYS 80 + H ALA 61 OK 14 100 - 14 - 1976/3.0=2, 6828/4.7=2 QB ALA 48 + H ALA 61 OK 10 95 - 11 - 1983=2, 1976/3.0=1 HB3 LEU 20 - H ALA 61 lone 8 78 - 10 - 1976/3.0=1 HG LEU 35 - H ALA 61 lone 7 68 - 10 - 2.1/7804=3, 4.3/6805=2 HG2 LYS 26 - H ALA 61 lone 6 95 - 6 - HG3 LYS 26 - H ALA 61 lone 6 95 - 6 - Peak 6818 from nnoeabs.peaks (7.71, 7.21, 120.45 ppm; 3.23 A): 2 out of 3 assignments used, quality = 0.73: * H LEU 62 + H ALA 61 OK 66 100 - 66 - 6826=35, 1986/2.9=16...(11) HD21 ASN 34 + H ALA 61 OK 20 83 - 24 - 1.7/7762=5, 3.5/7759=4...(7) H LYS 80 - H ALA 61 poor 9 73 - 12 - 1986/2.9=2, 6803/4.6=2...(4) Peak 6819 from nnoeabs.peaks (8.43, 7.21, 120.45 ppm; 4.92 A): 3 out of 4 assignments used, quality = 0.96: * H ARG 63 + H ALA 61 OK 87 100 - 87 - 6840=34, 6842/4.7=27...(17) H GLU 56 + H ALA 61 OK 49 100 - 49 - 8324/8452=10, 8427/2.9=8...(13) H ARG 31 + H ALA 61 OK 41 100 - 41 - 8431/3.0=8, 1955/3.6=7...(10) H ASP 85 - H ALA 61 poor 9 68 - 13 - 4.6/8449=3, 8431/3.0=3 Peak 6820 from nnoeabs.peaks (7.71, 7.71, 118.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + H LEU 62 OK 100 100 - 100 Peak 6822 from nnoeabs.peaks (3.84, 7.71, 118.08 ppm; 5.46 A): 4 out of 6 assignments used, quality = 0.89: HA ARG 65 + H LEU 62 OK 64 100 - 65 - 8532/3.0=17, ~8465=17...(11) * HA3 GLY 58 + H LEU 62 OK 53 100 - 53 - 1894/3.6=18, 1893/4.7=16...(10) HA GLN 71 + H LEU 62 OK 19 97 - 20 - 6807/4.7=4, 1982/3.6=4...(6) HA THR 55 + H LEU 62 OK 18 81 - 22 - 3.6/6835=8, 1817/4.6=4...(6) HB3 SER 86 - H LEU 62 lone 4 90 - 4 - HB2 SER 86 - H LEU 62 lone 4 89 - 4 - Peak 6823 from nnoeabs.peaks (4.26, 7.71, 118.08 ppm; 3.57 A): 3 out of 3 assignments used, quality = 0.76: * HA MET 59 + H LEU 62 OK 69 100 - 69 - 1903=31, 3.6/6824=14...(11) HA ALA 15 + H LEU 62 OK 15 100 - 15 - 6838/4.6=3, 1995/4.0=3...(7) HA GLN 83 + H LEU 62 OK 11 96 - 11 - 6809/4.7=2, 6838/4.6=2...(5) Peak 6824 from nnoeabs.peaks (7.98, 7.71, 118.08 ppm; 3.54 A): 3 out of 3 assignments used, quality = 0.69: * H TYR 60 + H LEU 62 OK 53 100 - 53 - 3.6/6823=17, 6802/4.7=13...(6) H ALA 77 + H LEU 62 OK 26 89 - 29 - 6810/4.7=4, 7071/3.0=4...(13) H GLY 44 + H LEU 62 OK 11 93 - 12 - 6810/4.7=2, 8424/3.6=2...(6) Peak 6825 from nnoeabs.peaks (4.14, 7.71, 118.08 ppm; 3.16 A): 1 out of 6 assignments used, quality = 1.00: HA LEU 62 + H LEU 62 OK 100 100 - 100 - 3.0=100 ! HA TYR 60 - H LEU 62 OK 45 100 - 45 - 3.6/6826=14, 3.0/6824=13...(13) HA ARG 31 - H LEU 62 OK 17 73 - 23 - 3.0/6835=5, 1987=3...(10) HA ASP 73 - H LEU 62 OK 13 87 - 15 - 1987=4, 6811/4.7=1, 8474/3.6=1 HB THR 30 - H LEU 62 OK 13 87 - 15 - 919/4.6=3, 4.7/6835=3...(4) HA PRO 43 - H LEU 62 lone 5 68 - 7 - 3.6/6824=2 Peak 6826 from nnoeabs.peaks (7.21, 7.71, 118.08 ppm; 3.25 A): 2 out of 3 assignments used, quality = 0.75: * H ALA 61 + H LEU 62 OK 67 100 - 67 - 6818=35, 2.9/1986=16...(11) H LYS 37 + H LEU 62 OK 24 87 - 28 - 7837=4, 1983/3.6=4...(11) HE ARG 16 - H LEU 62 lone 3 83 - 4 - Peak 6827 from nnoeabs.peaks (4.01, 7.71, 118.08 ppm; 4.09 A): 2 out of 10 assignments used, quality = 1.00: * HA ALA 61 + H LEU 62 OK 100 100 - 100 - 3.6=100 HA ARG 63 + H LEU 62 OK 56 93 - 60 - 2.9/6842=30, 3.6/6860=16...(11) HA THR 30 - H LEU 62 OK 21 83 - 26 - 3.6/6835=7, 914/4.6=4...(10) HA PHE 74 - H LEU 62 OK 15 92 - 16 - ~7021=2, 6816/4.7=2...(8) HA ALA 79 - H LEU 62 OK 13 83 - 15 - 3.0/7112=3, 2614=2...(4) HA3 GLY 44 - H LEU 62 OK 12 100 - 12 - 3.0/6824=5, 6816/4.7=1 HA ILE 33 - H LEU 62 OK 11 83 - 14 - 3.6/6411=3, 4.2/6834=1 HA2 GLY 32 - H LEU 62 OK 10 97 - 10 - ~2440=2, ~6379=1, ~8722=1 HD3 PRO 11 - H LEU 62 poor 9 89 - 10 - 1984/3.6=2, 6816/4.7=2 HA ALA 48 - H LEU 62 poor 9 65 - 14 - 2.1/6828=4, 2614=2...(4) Peak 6828 from nnoeabs.peaks (1.39, 7.71, 118.08 ppm; 3.16 A): 3 out of 7 assignments used, quality = 0.88: * QB ALA 61 + H LEU 62 OK 82 100 - 82 - 3.6=70, 2.9/6826=17...(12) HG2 LYS 80 + H LEU 62 OK 25 100 - 25 - 3.0/2635=3, 3.0/8484=2...(12) QB ALA 48 + H LEU 62 OK 12 95 - 13 - 1986=2, 1976/3.6=2...(5) HG2 LYS 26 - H LEU 62 lone 8 95 - 8 - HG3 LYS 26 - H LEU 62 lone 8 95 - 8 - HB3 LEU 20 - H LEU 62 lone 7 78 - 9 - 1976/3.6=1, 8482/4.7=1 HG LEU 35 - H LEU 62 lone 3 68 - 5 - Peak 6829 from nnoeabs.peaks (4.14, 7.71, 118.08 ppm; 3.16 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 62 + H LEU 62 OK 100 100 - 100 - 3.0=100 HA TYR 60 - H LEU 62 OK 45 100 - 45 - 3.6/6826=14, 3.0/6824=13...(13) HA ARG 31 - H LEU 62 OK 18 78 - 23 - 3.0/6835=5, 1987=3...(10) HB THR 30 - H LEU 62 OK 14 90 - 15 - 919/4.6=3, 4.7/6835=3...(4) HA ASP 73 - H LEU 62 OK 14 90 - 15 - 1987=4, 6811/4.7=1, 8474/3.6=1 HA PRO 43 - H LEU 62 lone 4 63 - 7 - 3.6/6824=2 Peak 6830 from nnoeabs.peaks (1.74, 7.71, 118.08 ppm; 2.70 A): 4 out of 6 assignments used, quality = 0.91: HB3 LEU 62 + H LEU 62 OK 67 100 - 67 - 4.0=30, 1.8/2005=12...(20) * HB2 LEU 62 + H LEU 62 OK 67 100 - 67 - 4.0=30, 1.8/2005=12...(20) HB3 LEU 41 + H LEU 62 OK 12 100 - 12 - 1403/4.7=2, 3.1/6833=2...(5) HB2 MET 76 + H LEU 62 OK 10 76 - 13 - 4.4/6824=3, 1.8/6832=2...(4) HB ILE 22 - H LEU 62 lone 4 98 - 4 - HB2 MET 42 - H LEU 62 lone 2 68 - 3 - Peak 6831 from nnoeabs.peaks (1.74, 7.71, 118.08 ppm; 2.70 A): 4 out of 6 assignments used, quality = 0.91: * HB3 LEU 62 + H LEU 62 OK 67 100 - 67 - 4.0=30, 1.8/2005=12...(20) HB2 LEU 62 + H LEU 62 OK 67 100 - 67 - 4.0=30, 1.8/2005=12...(20) HB3 LEU 41 + H LEU 62 OK 12 100 - 12 - 1403/4.7=2, 3.1/6833=2...(5) HB2 MET 76 + H LEU 62 OK 11 78 - 14 - 4.4/6824=3, 1.8/6832=2...(4) HB ILE 22 - H LEU 62 lone 4 99 - 4 - HB2 MET 42 - H LEU 62 lone 2 71 - 3 - Peak 6832 from nnoeabs.peaks (1.63, 7.71, 118.08 ppm; 3.57 A): 4 out of 12 assignments used, quality = 0.92: * HG LEU 62 + H LEU 62 OK 81 100 - 81 - 5.2=32, 2.1/2021=15...(17) HB3 MET 76 + H LEU 62 OK 29 100 - 29 - 4.4/6824=5, 2539/3.0=3...(14) HG3 ARG 31 + H LEU 62 OK 29 97 - 30 - 2013=7, 4.6/6835=4...(12) HD3 LYS 37 + H LEU 62 OK 19 83 - 23 - 3.0/7845=4, 3.0/7839=4...(9) HG3 ARG 66 - H LEU 62 OK 18 100 - 18 - 8444/3.6=3, 8550/3.6=3...(6) HG2 ARG 66 - H LEU 62 OK 18 100 - 18 - 8444/3.6=3, 8550/3.6=3...(6) HG LEU 20 - H LEU 62 OK 11 97 - 11 - 3.0/6828=2, 7448/3.6=1 HG12 ILE 38 - H LEU 62 OK 10 96 - 11 - 1.8/8485=2, 8444/3.6=1 HD3 LYS 21 - H LEU 62 lone 10 100 - 10 - 7467/4.7=1 HD2 LYS 21 - H LEU 62 lone 10 100 - 10 - 7467/4.7=1 HB2 LYS 51 - H LEU 62 lone 6 100 - 6 - HG12 ILE 22 - H LEU 62 lone 5 60 - 9 - 1.8/8485=2, 562/4.0=1, 562/4.0=1 Peak 6833 from nnoeabs.peaks (0.87, 7.71, 118.08 ppm; 3.93 A): 2 out of 5 assignments used, quality = 0.98: * QD2 LEU 62 + H LEU 62 OK 91 100 - 91 - 4.7=58, 2.1/2013=21...(20) QD1 LEU 62 + H LEU 62 OK 74 81 - 92 - 4.7=58, 2.1/2013=21...(20) QD2 LEU 41 - H LEU 62 OK 29 100 - 29 - 1417/4.0=6, 1417/4.0=6...(9) QD1 ILE 19 - H LEU 62 poor 8 78 - 11 - 3.2/8485=3, 7406/3.6=1 QD2 LEU 17 - H LEU 62 lone 8 83 - 9 - 7345/4.7=2, 6847/4.6=1 Peak 6834 from nnoeabs.peaks (0.89, 7.71, 118.08 ppm; 3.85 A): 2 out of 7 assignments used, quality = 0.97: * QD1 LEU 62 + H LEU 62 OK 91 100 - 91 - 4.7=55, 2.1/2013=20...(20) QD2 LEU 62 + H LEU 62 OK 72 81 - 89 - 4.7=55, 2.1/2013=20...(20) QD1 LEU 41 - H LEU 62 OK 31 98 - 32 - 1425/4.0=5, 1425/4.0=5...(11) QD2 LEU 41 - H LEU 62 OK 22 87 - 25 - 1417/4.0=5, 1417/4.0=5...(9) QD1 ILE 19 - H LEU 62 OK 12 100 - 12 - 3.2/8485=3, 7406/3.6=2...(4) QG1 VAL 78 - H LEU 62 OK 10 83 - 12 - 4.0/7099=2, 4.3/7112=2...(4) QD1 ILE 33 - H LEU 62 OK 10 83 - 12 - ~7725=1, 7731/3.0=1 Peak 6835 from nnoeabs.peaks (8.43, 7.71, 118.08 ppm; 3.31 A): 3 out of 4 assignments used, quality = 0.86: * H ARG 63 + H LEU 62 OK 75 100 - 75 - 6842=40, 6839/3.0=10...(15) H ARG 31 + H LEU 62 OK 28 100 - 28 - 6367/3.0=4, 8431/3.6=3...(14) H GLU 56 + H LEU 62 OK 23 100 - 23 - 8427/3.6=3, 6819/4.7=3...(12) H ASP 85 - H LEU 62 lone 3 68 - 5 - 8431/3.6=1 Peak 6836 from nnoeabs.peaks (7.34, 7.71, 118.08 ppm; 4.54 A): 3 out of 3 assignments used, quality = 0.88: * H GLU 64 + H LEU 62 OK 75 100 - 75 - 6860=30, 4.6/6842=24...(11) HE ARG 36 + H LEU 62 OK 34 96 - 36 - 6856/4.6=8, 8454/3.0=6...(9) H GLY 58 + H LEU 62 OK 30 73 - 40 - 1978/3.6=10, 8421/3.6=10...(10) Peak 6837 from nnoeabs.peaks (8.43, 8.43, 120.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 63 + H ARG 63 OK 100 100 - 100 Peak 6838 from nnoeabs.peaks (4.26, 8.43, 120.76 ppm; 4.38 A): 3 out of 3 assignments used, quality = 0.77: * HA MET 59 + H ARG 63 OK 66 100 - 67 - 1903/4.6=19, 8371=15...(11) HA ALA 15 + H ARG 63 OK 21 100 - 21 - 3.0/8486=5, 6823/4.6=4...(5) HA GLN 83 + H ARG 63 OK 13 96 - 13 - 6823/4.6=3, 3.6/7220=2...(6) Peak 6839 from nnoeabs.peaks (4.14, 8.43, 120.76 ppm; 3.54 A): 2 out of 6 assignments used, quality = 1.00: HA LEU 62 + H ARG 63 OK 100 100 - 100 - 3.6=99, 3.0/6842=24...(19) * HA TYR 60 + H ARG 63 OK 57 100 - 57 - 1955=13, 3.6/6840=11...(15) HB THR 30 - H ARG 63 OK 33 87 - 38 - 919=10, 3.0/914=6...(13) HA ARG 31 - H ARG 63 OK 31 73 - 42 - 925=6, 3.9/952=5...(21) HA ASP 73 - H ARG 63 OK 11 87 - 12 - 1994=2, 1987/4.6=2, 6861/4.6=1 HA PRO 43 - H ARG 63 lone 3 68 - 4 - Peak 6840 from nnoeabs.peaks (7.21, 8.43, 120.76 ppm; 4.76 A): 2 out of 3 assignments used, quality = 0.88: * H ALA 61 + H ARG 63 OK 82 100 - 82 - 4.7/6842=26, 6819=21...(17) H LYS 37 + H ARG 63 OK 30 87 - 35 - 6826/4.6=8, 4.6/6852=6...(10) HE ARG 16 - H ARG 63 lone 6 83 - 7 - 7311/4.6=1, 6826/4.6=1 Peak 6841 from nnoeabs.peaks (4.01, 8.43, 120.76 ppm; 3.47 A): 2 out of 10 assignments used, quality = 0.97: HA ARG 63 + H ARG 63 OK 93 93 - 100 - 2.9=100 * HA ALA 61 + H ARG 63 OK 56 100 - 56 - 3.6/6842=19, 3.0/6840=12...(15) HA THR 30 - H ARG 63 OK 28 83 - 34 - 914=8, 3.0/919=7...(13) HA ALA 79 - H ARG 63 OK 11 83 - 13 - 3.6/6842=3, 2076/4.7=1...(4) HA PHE 74 - H ARG 63 OK 10 92 - 11 - 914=2 HA2 GLY 32 - H ARG 63 lone 10 97 - 10 - 3.0/6378=3 HA ILE 33 - H ARG 63 poor 9 83 - 11 - 2067/4.7=1, 2076/4.7=1 HD3 PRO 11 - H ARG 63 lone 7 89 - 8 - HA3 GLY 44 - H ARG 63 lone 5 100 - 5 - HA ALA 48 - H ARG 63 lone 5 65 - 7 - 2.1/8490=2 Peak 6842 from nnoeabs.peaks (7.71, 8.43, 120.76 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.72: * H LEU 62 + H ARG 63 OK 72 100 - 72 - 4.6=35, 3.0/6839=10...(14) H LYS 80 - H ARG 63 poor 9 73 - 12 - 5.0/8490=1, 1987/3.6=1...(4) HD21 ASN 34 - H ARG 63 lone 8 83 - 9 - 1987/3.6=2, 2013/4.9=1 Peak 6843 from nnoeabs.peaks (4.14, 8.43, 120.76 ppm; 3.54 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 62 + H ARG 63 OK 100 100 - 100 - 3.6=99, 3.0/6842=24...(19) HA TYR 60 + H ARG 63 OK 57 100 - 57 - 1955=13, 3.6/6840=11...(15) HB THR 30 - H ARG 63 OK 35 90 - 39 - 919=11, 3.0/914=6...(13) HA ARG 31 - H ARG 63 OK 33 78 - 42 - 925=7, 3.9/952=5...(21) HA ASP 73 - H ARG 63 OK 11 90 - 12 - 1994=2, 1987/4.6=2, 6861/4.6=1 HA PRO 43 - H ARG 63 lone 3 63 - 4 - Peak 6844 from nnoeabs.peaks (1.74, 8.43, 120.76 ppm; 3.09 A): 3 out of 6 assignments used, quality = 0.88: * HB2 LEU 62 + H ARG 63 OK 63 100 - 63 - 4.6=30, 4.0/6842=13...(13) HB3 LEU 62 + H ARG 63 OK 63 100 - 63 - 4.6=30, 4.0/6842=13...(13) HB3 LEU 41 + H ARG 63 OK 11 100 - 11 - 3.1/6847=2, 3.1/6848=2...(5) HB2 MET 76 - H ARG 63 poor 8 76 - 10 - 1.8/6846=2, 3.0/8491=2 HB ILE 22 - H ARG 63 lone 4 98 - 4 - HB2 MET 42 - H ARG 63 lone 2 68 - 4 - 1.8/1857=1 Peak 6845 from nnoeabs.peaks (1.74, 8.43, 120.76 ppm; 3.09 A): 3 out of 6 assignments used, quality = 0.88: * HB3 LEU 62 + H ARG 63 OK 63 100 - 63 - 4.6=30, 4.0/6842=13...(13) HB2 LEU 62 + H ARG 63 OK 63 100 - 63 - 4.6=30, 4.0/6842=13...(13) HB3 LEU 41 + H ARG 63 OK 11 100 - 11 - 3.1/6847=2, 3.1/6848=2...(5) HB2 MET 76 - H ARG 63 poor 9 78 - 11 - 1.8/6846=2, 2530/3.6=2 HB ILE 22 - H ARG 63 lone 4 99 - 4 - HB2 MET 42 - H ARG 63 lone 3 71 - 4 - 1.8/1857=1 Peak 6846 from nnoeabs.peaks (1.63, 8.43, 120.76 ppm; 4.21 A): 2 out of 12 assignments used, quality = 0.94: * HG LEU 62 + H ARG 63 OK 88 100 - 88 - 4.9=64, 5.2/6842=17...(9) HG3 ARG 31 + H ARG 63 OK 47 97 - 49 - 1.8/952=12, 961=7...(16) HB3 MET 76 - H ARG 63 OK 26 100 - 26 - 2539/3.6=4, 3.0/8491=4...(9) HG3 ARG 66 - H ARG 63 OK 18 100 - 18 - 6832/4.6=2, 2442/3.6=2...(6) HG2 ARG 66 - H ARG 63 OK 18 100 - 18 - 6832/4.6=2, 2442/3.6=2...(6) HD2 LYS 21 - H ARG 63 OK 13 100 - 13 - 3.6/6852=2, 3.6/6850=2 HD3 LYS 21 - H ARG 63 OK 13 100 - 13 - 3.6/6852=2, 3.6/6850=2 HD3 LYS 37 - H ARG 63 poor 10 83 - 12 - 5.7/6840=4, 6832/4.6=2 HG LEU 20 - H ARG 63 lone 10 97 - 10 - 6832/4.6=1, 2442/3.6=1 HG12 ILE 38 - H ARG 63 lone 9 96 - 9 - 6832/4.6=1 HB2 LYS 51 - H ARG 63 lone 7 100 - 7 - HG12 ILE 22 - H ARG 63 lone 4 60 - 6 - 562/4.6=1, 562/4.6=1, 2.9/6845=1 Peak 6847 from nnoeabs.peaks (0.87, 8.43, 120.76 ppm; 4.47 A): 4 out of 5 assignments used, quality = 0.93: * QD2 LEU 62 + H ARG 63 OK 74 100 - 74 - 4.7/6842=23, 3.1/6844=18...(10) QD1 LEU 62 + H ARG 63 OK 58 81 - 72 - 4.7/6842=23, 3.1/6844=18...(11) QD2 LEU 41 + H ARG 63 OK 28 100 - 28 - 1417/4.6=6, 1417/4.6=6...(6) QD2 LEU 17 + H ARG 63 OK 15 83 - 18 - 9052/5.5=2, 7325/4.7=2...(6) QD1 ILE 19 - H ARG 63 poor 9 78 - 12 - 2.1/6850=1, 3.2/6850=1...(4) Peak 6848 from nnoeabs.peaks (0.89, 8.43, 120.76 ppm; 4.34 A): 6 out of 7 assignments used, quality = 0.94: * QD1 LEU 62 + H ARG 63 OK 71 100 - 71 - 4.7/6842=21, 3.1/6844=17...(12) QD2 LEU 62 + H ARG 63 OK 56 81 - 70 - 4.7/6842=21, 3.1/6844=17...(10) QD1 LEU 41 + H ARG 63 OK 27 98 - 28 - 1425/4.6=6, 1425/4.6=5...(7) QD2 LEU 41 + H ARG 63 OK 21 87 - 24 - 1417/4.6=5, 1417/4.6=5...(6) QD1 ILE 19 + H ARG 63 OK 13 100 - 13 - 2.1/6850=1, 6834/4.6=1...(4) QD1 ILE 33 + H ARG 63 OK 12 83 - 14 - 7653/919=2, 4.2/6849=1...(4) QG1 VAL 78 - H ARG 63 poor 10 83 - 12 - 8861/4.6=1, 8861/4.6=1 Peak 6849 from nnoeabs.peaks (4.03, 8.43, 120.76 ppm; 3.25 A): 2 out of 10 assignments used, quality = 1.00: * HA ARG 63 + H ARG 63 OK 100 100 - 100 - 2.9=100 HA ALA 61 + H ARG 63 OK 46 93 - 50 - 3.6/6842=17, 3.0/6840=10...(14) HA THR 30 - H ARG 63 OK 32 99 - 33 - 914=9, 3.0/919=6...(9) HA ALA 79 - H ARG 63 OK 12 99 - 12 - 3.6/6842=2, 2076/4.7=1...(4) HA PHE 74 - H ARG 63 OK 11 100 - 11 - 914=3 HA ILE 33 - H ARG 63 lone 10 99 - 10 - HA2 GLY 32 - H ARG 63 lone 9 100 - 9 - 3.0/6378=2 HD3 PRO 11 - H ARG 63 lone 7 100 - 7 - HA ALA 48 - H ARG 63 lone 7 95 - 7 - 2.1/8490=1 HA3 GLY 44 - H ARG 63 lone 4 89 - 4 - Peak 6850 from nnoeabs.peaks (1.98, 8.43, 120.76 ppm; 2.98 A): 2 out of 15 assignments used, quality = 0.89: HB3 ARG 63 + H ARG 63 OK 67 100 - 67 - 4.0=42, 3.0/6852=10...(12) * HB2 ARG 63 + H ARG 63 OK 67 100 - 67 - 4.0=42, 3.0/6852=10...(12) HB2 ARG 65 - H ARG 63 poor 10 65 - 15 - 4.0/8486=9, 6865/4.6=2 HB2 LYS 21 - H ARG 63 lone 9 100 - 9 - 1.8/6852=2, 2039/2.9=1 HB2 GLU 13 - H ARG 63 lone 7 100 - 7 - 2039/2.9=1 HG2 GLU 13 - H ARG 63 lone 6 97 - 6 - HB ILE 19 - H ARG 63 lone 6 100 - 5 - HG12 ILE 19 - H ARG 63 lone 5 100 - 5 - 2.1/6848=1 HB2 GLU 14 - H ARG 63 lone 3 95 - 4 - 4.7/8486=1 HB2 LEU 20 - H ARG 63 lone 3 87 - 3 - HB2 GLU 75 - H ARG 63 lone 3 99 - 3 - HG2 GLU 75 - H ARG 63 lone 2 93 - 2 - HB3 GLU 14 - H ARG 63 lone 2 63 - 3 - 4.7/8486=1 HG3 PRO 43 - H ARG 63 lone 2 76 - 2 - HB3 HIS 4 - H ARG 63 lone 1 100 - 1 - Peak 6851 from nnoeabs.peaks (1.98, 8.43, 120.76 ppm; 2.98 A): 3 out of 16 assignments used, quality = 0.90: * HB3 ARG 63 + H ARG 63 OK 67 100 - 67 - 4.0=42, 3.0/6852=10...(12) HB2 ARG 63 + H ARG 63 OK 67 100 - 67 - 4.0=42, 3.0/6852=10...(12) HB2 ARG 65 + H ARG 63 OK 10 68 - 15 - 4.0/8486=9, 6865/4.6=2 HB2 LYS 21 - H ARG 63 lone 9 100 - 9 - 1.8/6852=2, 2039/2.9=1 HB2 GLU 13 - H ARG 63 lone 7 100 - 7 - 2039/2.9=1 HG2 GLU 13 - H ARG 63 lone 6 98 - 6 - HB ILE 19 - H ARG 63 lone 6 100 - 5 - HG12 ILE 19 - H ARG 63 lone 5 100 - 5 - 2.1/6848=1 HB2 GLU 14 - H ARG 63 lone 3 93 - 4 - 4.7/8486=1 HB2 LEU 20 - H ARG 63 lone 3 85 - 3 - HB2 GLU 75 - H ARG 63 lone 3 100 - 3 - HG2 GLU 75 - H ARG 63 lone 2 95 - 2 - HG3 PRO 11 - H ARG 63 lone 2 60 - 4 - HB3 GLU 14 - H ARG 63 lone 2 60 - 3 - 4.7/8486=1 HG3 PRO 43 - H ARG 63 lone 2 78 - 2 - HB3 HIS 4 - H ARG 63 lone 1 100 - 1 - Peak 6852 from nnoeabs.peaks (1.82, 8.43, 120.76 ppm; 3.38 A): 4 out of 7 assignments used, quality = 0.89: * HG2 ARG 63 + H ARG 63 OK 76 100 - 76 - 4.7=37, 1.8/6853=17...(13) HB2 ARG 36 + H ARG 63 OK 31 95 - 33 - 4.8/6856=4, 2041/2.9=4...(13) HB3 GLU 56 + H ARG 63 OK 27 83 - 33 - 3.0/1831=4, 3.0/1864=4...(10) HB3 LYS 21 + H ARG 63 OK 10 73 - 14 - 1.8/6850=2, 2041/2.9=2...(5) HG2 ARG 25 - H ARG 63 lone 4 87 - 5 - HG3 ARG 25 - H ARG 63 lone 4 81 - 5 - HG LEU 29 - H ARG 63 lone 3 63 - 5 - Peak 6853 from nnoeabs.peaks (1.70, 8.43, 120.76 ppm; 3.23 A): 4 out of 10 assignments used, quality = 0.86: * HG3 ARG 63 + H ARG 63 OK 71 100 - 71 - 4.7=33, 1.8/6852=16...(14) HG2 ARG 31 + H ARG 63 OK 35 97 - 36 - 952=6, 2042/2.9=5...(16) HD3 LYS 80 + H ARG 63 OK 13 100 - 13 - 3.0/8490=2, 2691/4.6=2...(4) HB2 MET 76 + H ARG 63 OK 11 83 - 13 - 1.8/6846=2, 2530/3.6=2...(4) HB2 LYS 26 - H ARG 63 lone 7 99 - 7 - 2.9/8490=1, 2.9/8490=1 HB2 MET 42 - H ARG 63 lone 6 89 - 7 - 1.8/1857=1, 6867/4.6=1 HB2 LYS 37 - H ARG 63 lone 4 63 - 7 - 4.0/6840=3 QB ALA 77 - H ARG 63 lone 4 63 - 7 - HD2 LYS 26 - H ARG 63 lone 3 63 - 5 - 3.0/8490=1, 3.0/8490=1 HD3 LYS 26 - H ARG 63 lone 3 60 - 5 - 3.0/8490=1, 3.0/8490=1 Peak 6854 from nnoeabs.peaks (3.09, 8.43, 120.76 ppm; 4.87 A): 2 out of 4 assignments used, quality = 0.97: * HD2 ARG 63 + H ARG 63 OK 94 100 - 94 - 5.5=68, 3.0/6852=22...(17) HB3 TYR 60 + H ARG 63 OK 57 95 - 60 - 3.0/1955=20, 4.7/6840=17...(11) HD2 ARG 36 - H ARG 63 OK 40 73 - 55 - 2.9/6856=13, 3.6/6852=8...(15) HB3 HIS 3 - H ARG 63 OK 21 90 - 22 - 2081/4.7=3, 2072/4.7=3...(9) Peak 6855 from nnoeabs.peaks (3.19, 8.43, 120.76 ppm; 5.65 A): 4 out of 7 assignments used, quality = 1.00: * HD3 ARG 63 + H ARG 63 OK 100 100 - 100 - 5.5=100 HD2 ARG 31 + H ARG 63 OK 69 100 - 69 - 3.0/952=15, 3.0/6846=8...(21) HD3 ARG 31 + H ARG 63 OK 68 100 - 69 - 3.0/952=15, 3.0/6846=8...(21) HD3 ARG 36 + H ARG 63 OK 52 81 - 65 - 2.9/6856=14, 3.6/6852=9...(17) HD3 ARG 65 - H ARG 63 OK 43 100 - 43 - 6.2/8486=19, 6869/4.6=5...(13) HD2 ARG 66 - H ARG 63 OK 31 100 - 31 - 6869/4.6=4, ~8518=3...(12) HB2 HIS 3 - H ARG 63 OK 26 96 - 26 - 1.8/6854=5, 9/5.5=4...(9) Peak 6856 from nnoeabs.peaks (7.34, 8.43, 120.76 ppm; 3.27 A): 3 out of 3 assignments used, quality = 0.81: * H GLU 64 + H ARG 63 OK 66 100 - 66 - 4.6=36, 4.6/8486=9...(14) HE ARG 36 + H ARG 63 OK 33 96 - 35 - 2045/2.9=5, 2074/4.7=3...(17) H GLY 58 + H ARG 63 OK 17 73 - 23 - 4.5/8370=3, 4.5/6746=3...(8) Peak 6857 from nnoeabs.peaks (7.34, 7.34, 116.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 64 + H GLU 64 OK 100 100 - 100 Peak 6858 from nnoeabs.peaks (4.14, 7.34, 116.80 ppm; 4.19 A): 5 out of 6 assignments used, quality = 0.91: HA LEU 62 + H GLU 64 OK 68 100 - 68 - 3.6/6856=19, 3.0/6860=19...(12) * HA TYR 60 + H GLU 64 OK 44 100 - 44 - 8396=11, 1955/4.6=11...(10) HB THR 30 + H GLU 64 OK 24 87 - 28 - 919/4.6=6, 4.7/6862=5...(9) HA ARG 31 + H GLU 64 OK 22 73 - 30 - 3.0/6862=8, 3.9/6867=4...(10) HA ASP 73 + H GLU 64 OK 12 87 - 14 - 8454=3, 8465/4.6=2...(4) HA PRO 43 - H GLU 64 lone 5 68 - 7 - 8530/4.6=2 Peak 6859 from nnoeabs.peaks (4.01, 7.34, 116.80 ppm; 3.75 A): 2 out of 10 assignments used, quality = 0.97: HA ARG 63 + H GLU 64 OK 93 93 - 100 - 3.6=100 * HA ALA 61 + H GLU 64 OK 62 100 - 62 - 1978=16, 3.6/6860=13...(12) HA THR 30 - H GLU 64 OK 19 83 - 23 - 3.6/6862=5, 3.0/6861=3...(7) HA PHE 74 - H GLU 64 lone 8 92 - 9 - 914/4.6=1 HA3 GLY 44 - H GLU 64 lone 7 100 - 7 - 2117/4.0=1, 8501/4.9=1 HD3 PRO 11 - H GLU 64 lone 7 89 - 8 - HA ALA 79 - H GLU 64 lone 7 83 - 9 - 3.6/6860=2 HA2 GLY 32 - H GLU 64 lone 5 97 - 6 - HA ILE 33 - H GLU 64 lone 5 83 - 6 - HA ALA 48 - H GLU 64 lone 4 65 - 7 - 2.1/8497=1 Peak 6860 from nnoeabs.peaks (7.71, 7.34, 116.80 ppm; 4.95 A): 2 out of 3 assignments used, quality = 0.81: * H LEU 62 + H GLU 64 OK 78 100 - 78 - 6842/4.6=28, 6836=27...(12) H LYS 80 + H GLU 64 OK 14 73 - 19 - 6842/4.6=4, 5.0/8497=3...(6) HD21 ASN 34 - H GLU 64 lone 7 83 - 8 - 6842/4.6=3, 1977/1978=1 Peak 6861 from nnoeabs.peaks (4.14, 7.34, 116.80 ppm; 4.19 A): 5 out of 6 assignments used, quality = 0.91: * HA LEU 62 + H GLU 64 OK 68 100 - 68 - 3.6/6856=19, 3.0/6860=19...(12) HA TYR 60 + H GLU 64 OK 44 100 - 44 - 8396=11, 1955/4.6=11...(10) HB THR 30 + H GLU 64 OK 25 90 - 28 - 919/4.6=6, 4.7/6862=5...(9) HA ARG 31 + H GLU 64 OK 23 78 - 30 - 3.0/6862=8, 3.9/6867=4...(10) HA ASP 73 + H GLU 64 OK 13 90 - 14 - 8454=3, 8465/4.6=2...(4) HA PRO 43 - H GLU 64 lone 5 63 - 7 - 8530/4.6=2 Peak 6862 from nnoeabs.peaks (8.43, 7.34, 116.80 ppm; 3.25 A): 3 out of 4 assignments used, quality = 0.81: * H ARG 63 + H GLU 64 OK 66 100 - 66 - 4.6=36, 8486/4.6=9...(14) H GLU 56 + H GLU 64 OK 26 100 - 26 - 3.0/8498=4, 3.9/6866=3...(9) H ARG 31 + H GLU 64 OK 24 100 - 24 - 2037/3.6=5, 8510/4.6=3...(10) H ASP 85 - H GLU 64 poor 7 68 - 11 - 4.6/8508=3, 3.6/6870=2 Peak 6863 from nnoeabs.peaks (4.03, 7.34, 116.80 ppm; 3.60 A): 2 out of 10 assignments used, quality = 1.00: * HA ARG 63 + H GLU 64 OK 100 100 - 100 - 3.6=100 HA ALA 61 + H GLU 64 OK 53 93 - 57 - 1978=13, 3.6/6860=12...(12) HA THR 30 - H GLU 64 OK 22 99 - 23 - 3.6/6862=5, 914/4.6=4...(7) HA PHE 74 - H GLU 64 lone 9 100 - 9 - 914/4.6=1 HA ALA 79 - H GLU 64 lone 8 99 - 8 - 3.6/6860=2 HD3 PRO 11 - H GLU 64 lone 8 100 - 8 - 8529/4.6=1 HA ALA 48 - H GLU 64 lone 6 95 - 7 - 2.1/8497=1 HA ILE 33 - H GLU 64 lone 6 99 - 6 - HA3 GLY 44 - H GLU 64 lone 6 89 - 6 - 2117/4.0=1 HA2 GLY 32 - H GLU 64 lone 5 100 - 5 - Peak 6864 from nnoeabs.peaks (1.98, 7.34, 116.80 ppm; 3.51 A): 4 out of 15 assignments used, quality = 0.93: HB3 ARG 63 + H GLU 64 OK 67 100 - 67 - 4.7=43, 4.0/6856=12...(9) * HB2 ARG 63 + H GLU 64 OK 67 100 - 67 - 4.7=43, 4.0/6856=12...(9) HB2 ARG 65 + H GLU 64 OK 30 65 - 46 - 4.0/6875=18, 3.0/8498=11...(9) HB2 LYS 21 + H GLU 64 OK 15 100 - 15 - 1.8/6866=4, 2.9/8496=2...(5) HB2 GLU 13 - H GLU 64 lone 9 100 - 9 - 4.4/6875=2, 2039/3.6=1...(4) HG2 GLU 13 - H GLU 64 lone 7 97 - 7 - 126/4.6=2 HB ILE 19 - H GLU 64 lone 6 100 - 6 - 4.5/8508=2 HB2 LEU 20 - H GLU 64 lone 5 87 - 6 - 4.0/8508=3 HB2 GLU 14 - H GLU 64 lone 5 95 - 5 - 4.0/6875=3 HG12 ILE 19 - H GLU 64 lone 4 100 - 4 - HB2 GLU 75 - H GLU 64 lone 3 99 - 3 - HB3 GLU 14 - H GLU 64 lone 3 63 - 4 - 4.0/6875=3 HG3 PRO 43 - H GLU 64 lone 2 76 - 3 - HG2 GLU 75 - H GLU 64 lone 2 93 - 2 - HB3 HIS 4 - H GLU 64 lone 2 100 - 2 - Peak 6865 from nnoeabs.peaks (1.98, 7.34, 116.80 ppm; 3.51 A): 4 out of 16 assignments used, quality = 0.93: * HB3 ARG 63 + H GLU 64 OK 67 100 - 67 - 4.7=43, 4.0/6856=12...(9) HB2 ARG 63 + H GLU 64 OK 67 100 - 67 - 4.7=43, 4.0/6856=12...(9) HB2 ARG 65 + H GLU 64 OK 31 68 - 46 - 4.0/6875=18, 3.0/8498=11...(9) HB2 LYS 21 + H GLU 64 OK 15 100 - 15 - 1.8/6866=4, 2.9/8496=2...(5) HB2 GLU 13 - H GLU 64 lone 9 100 - 9 - 4.4/6875=2, 2039/3.6=1...(4) HG2 GLU 13 - H GLU 64 lone 7 98 - 7 - 126/4.6=2 HB ILE 19 - H GLU 64 lone 6 100 - 6 - 4.5/8508=2 HB2 LEU 20 - H GLU 64 lone 5 85 - 6 - 4.0/8508=3 HB2 GLU 14 - H GLU 64 lone 5 93 - 5 - 4.0/6875=3 HG12 ILE 19 - H GLU 64 lone 4 100 - 4 - HG3 PRO 11 - H GLU 64 lone 3 60 - 5 - 2.3/6863=1 HB2 GLU 75 - H GLU 64 lone 3 100 - 3 - HB3 GLU 14 - H GLU 64 lone 3 60 - 4 - 4.0/6875=3 HG3 PRO 43 - H GLU 64 lone 2 78 - 3 - HG2 GLU 75 - H GLU 64 lone 2 95 - 2 - HB3 HIS 4 - H GLU 64 lone 2 100 - 2 - Peak 6866 from nnoeabs.peaks (1.82, 7.34, 116.80 ppm; 3.42 A): 4 out of 7 assignments used, quality = 0.67: * HG2 ARG 63 + H GLU 64 OK 43 100 - 43 - 2041/3.6=10, 4.7/6856=9...(7) HB2 ARG 36 + H GLU 64 OK 20 95 - 21 - 3.6/8952=4, 3.6/8951=4...(6) HB3 GLU 56 + H GLU 64 OK 19 83 - 23 - 3.9/6862=4, 3.0/8498=4...(6) HB3 LYS 21 + H GLU 64 OK 10 73 - 14 - 1.8/6864=2, 2.9/8496=2...(6) HG LEU 29 - H GLU 64 lone 6 63 - 9 - 3.0/8496=2, ~7625=1 HG2 ARG 25 - H GLU 64 lone 3 87 - 3 - HG3 ARG 25 - H GLU 64 lone 2 81 - 3 - Peak 6867 from nnoeabs.peaks (1.70, 7.34, 116.80 ppm; 4.43 A): 6 out of 10 assignments used, quality = 0.88: * HG3 ARG 63 + H GLU 64 OK 65 100 - 65 - 1.8/6866=20, 2042/3.6=17...(8) HG2 ARG 31 + H GLU 64 OK 33 97 - 34 - 2042/3.6=7, 952/4.6=7...(9) HD3 LYS 80 + H GLU 64 OK 22 100 - 22 - 3.0/8497=3, 1.8/8496=3...(6) HB2 MET 42 + H GLU 64 OK 16 89 - 18 - 1.8/6873=6, 3.0/6873=4...(5) HB2 MET 76 + H GLU 64 OK 13 83 - 15 - 3.0/6874=2, 6853/4.6=2...(4) HB2 LYS 26 + H GLU 64 OK 12 99 - 12 - 2.9/8497=2, 2.9/8497=2...(4) QB ALA 77 - H GLU 64 lone 6 63 - 10 - 2042/3.6=1, 8805/1882=1 HD2 LYS 26 - H GLU 64 lone 5 63 - 8 - 3.0/8497=2, 3.0/8497=2 HD3 LYS 26 - H GLU 64 lone 5 60 - 8 - 3.0/8497=2, 3.0/8497=2 HB2 LYS 37 - H GLU 64 lone 4 63 - 6 - Peak 6869 from nnoeabs.peaks (3.19, 7.34, 116.80 ppm; 5.99 A): 6 out of 7 assignments used, quality = 0.99: * HD3 ARG 63 + H GLU 64 OK 70 100 - 70 - 5.5/6856=22, 3.0/6866=21...(8) HD3 ARG 65 + H GLU 64 OK 69 100 - 69 - 6.2/6875=27, 5.2/8498=18...(13) HD2 ARG 66 + H GLU 64 OK 53 100 - 53 - 5.9/8508=19, 8535/3.0=9...(10) HD2 ARG 31 + H GLU 64 OK 47 100 - 47 - 3.0/6867=8, 2044/3.6=7...(14) HD3 ARG 31 + H GLU 64 OK 46 100 - 47 - 3.0/6867=8, 2044/3.6=7...(15) HD3 ARG 36 + H GLU 64 OK 46 81 - 57 - 1.8/8951=12, 8952=11...(17) HB2 HIS 3 - H GLU 64 OK 13 96 - 13 - 2044/3.6=3, 6855/4.6=2...(4) Peak 6870 from nnoeabs.peaks (4.33, 7.34, 116.80 ppm; 3.39 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 64 + H GLU 64 OK 100 100 - 100 - 3.0=100 HA MET 27 - H GLU 64 OK 34 100 - 34 - 2102=5, 2111/4.0=4...(13) HA LYS 84 - H GLU 64 OK 16 65 - 24 - 3.0/8508=5, 3.0/6872=2...(10) HA VAL 69 - H GLU 64 OK 14 99 - 14 - 3.2/8637=3, 2119/4.0=1...(4) HA ASP 18 - H GLU 64 OK 12 89 - 13 - 3.0/6875=2, 2119/4.0=2...(5) HB2 SER 24 - H GLU 64 lone 2 63 - 3 - Peak 6871 from nnoeabs.peaks (2.39, 7.34, 116.80 ppm; 3.51 A): 2 out of 4 assignments used, quality = 0.91: * HB2 GLU 64 + H GLU 64 OK 89 100 - 89 - 4.0=66, 1.8/2118=24...(14) HG3 GLU 72 + H GLU 64 OK 17 97 - 18 - 2120/4.0=4, 2104/3.0=4...(6) HG2 GLN 83 - H GLU 64 lone 8 97 - 8 - 2104/3.0=2, 2120/4.0=1...(4) HG3 GLN 83 - H GLU 64 lone 8 96 - 8 - 2104/3.0=2, 2120/4.0=1...(4) Peak 6872 from nnoeabs.peaks (1.86, 7.34, 116.80 ppm; 3.11 A): 5 out of 10 assignments used, quality = 0.89: * HB3 GLU 64 + H GLU 64 OK 77 100 - 78 - 4.0=46, 1.8/6871=21...(11) HB3 ARG 66 + H GLU 64 OK 23 97 - 24 - 4.0/8508=8, 3.0/8555=4...(9) HB3 GLU 56 + H GLU 64 OK 16 87 - 19 - 3.9/6862=4, 3.0/8498=3...(5) HB3 LYS 84 + H GLU 64 OK 14 89 - 16 - 4.0/8508=3, 3.0/6870=2...(4) HB2 ARG 36 + H GLU 64 OK 11 71 - 16 - 3.6/8952=3, 3.6/8951=3...(5) HG LEU 29 - H GLU 64 lone 10 97 - 10 - 3.0/8496=2, 2113/4.0=1, ~7625=1 HB3 GLU 72 - H GLU 64 poor 9 83 - 12 - 3.0/6871=3, 2419/4.0=3...(5) HB2 LEU 29 - H GLU 64 lone 9 99 - 9 - 1.8/8496=2, 2113/4.0=1 HB2 GLN 71 - H GLU 64 lone 2 73 - 3 - HB2 HIS 4 - H GLU 64 lone 1 93 - 1 - Peak 6873 from nnoeabs.peaks (2.28, 7.34, 116.80 ppm; 3.83 A): 4 out of 5 assignments used, quality = 0.92: * HG2 GLU 64 + H GLU 64 OK 86 100 - 86 - 4.9=47, 1.8/2132=26...(12) HB3 MET 42 + H GLU 64 OK 18 100 - 17 - 2106/3.0=3, 2122/4.0=3...(7) HG2 GLU 56 + H GLU 64 OK 16 65 - 24 - 3.0/6866=6, 3.9/8498=4...(8) HG2 MET 42 + H GLU 64 OK 16 99 - 16 - 2106/3.0=3, 2114/4.0=3...(7) HG3 GLU 49 - H GLU 64 lone 7 97 - 8 - 2114/4.0=1, 2122/4.0=1 Peak 6874 from nnoeabs.peaks (2.52, 7.34, 116.80 ppm; 3.59 A): 4 out of 5 assignments used, quality = 0.93: * HG3 GLU 64 + H GLU 64 OK 82 100 - 82 - 4.9=39, 1.8/2125=22...(11) HG2 MET 27 + H GLU 64 OK 33 89 - 37 - 3.3/7563=5, 2123/4.0=4...(18) HG3 MET 27 + H GLU 64 OK 31 85 - 37 - 3.3/7563=5, 4.1/6870=4...(18) HG2 MET 59 + H GLU 64 OK 11 96 - 12 - 8491/4.6=3, 5.0/6773=2...(5) HG3 MET 76 - H GLU 64 poor 10 93 - 10 - 8491/4.6=2, 3.0/6867=1...(5) Peak 6875 from nnoeabs.peaks (8.10, 7.34, 116.80 ppm; 2.98 A): 1 out of 4 assignments used, quality = 0.64: * H ARG 65 + H GLU 64 OK 64 100 - 64 - 6877=29, 4.4/6871=9...(15) H GLU 14 - H GLU 64 lone 10 96 - 10 - 8487/3.6=2, 2108/3.0=1...(4) H ASP 18 - H GLU 64 lone 6 71 - 9 - 3.0/6870=1, 2108/3.0=1...(4) H ALA 39 - H GLU 64 lone 2 63 - 3 - Peak 6876 from nnoeabs.peaks (8.10, 8.10, 115.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 65 + H ARG 65 OK 100 100 - 100 Peak 6877 from nnoeabs.peaks (7.34, 8.10, 115.90 ppm; 3.05 A): 2 out of 3 assignments used, quality = 0.80: * H GLU 64 + H ARG 65 OK 70 100 - 71 - 6875=39, 6871/4.4=9...(15) HE ARG 36 + H ARG 65 OK 31 96 - 33 - 8511/3.0=5, 2.9/6888=4...(14) H GLY 58 - H ARG 65 poor 10 73 - 13 - 3.0/6883=3, 8511/3.0=2 Peak 6878 from nnoeabs.peaks (4.33, 8.10, 115.90 ppm; 3.84 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 64 + H ARG 65 OK 100 100 - 100 - 3.6=100 HA MET 27 - H ARG 65 OK 25 100 - 25 - 2111/4.4=5, 2119/4.4=5...(6) HA LYS 84 - H ARG 65 OK 16 65 - 25 - 3.0/6890=6, 2108=3...(10) HA VAL 69 - H ARG 65 OK 15 99 - 15 - 2119/4.4=2, 2111/4.4=2...(8) HA ASP 18 - H ARG 65 OK 14 89 - 15 - 7352/4.7=2, 2119/4.4=2...(5) HB2 SER 24 - H ARG 65 lone 2 63 - 3 - Peak 6879 from nnoeabs.peaks (2.39, 8.10, 115.90 ppm; 4.83 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 64 + H ARG 65 OK 100 100 - 100 - 4.4=100 HG3 GLU 72 - H ARG 65 OK 24 97 - 25 - 2120/4.4=7, 2104/3.6=5...(7) HG2 GLN 83 - H ARG 65 OK 11 97 - 11 - 2120/4.4=2, 6871/4.6=2...(4) HG3 GLN 83 - H ARG 65 OK 11 96 - 11 - 2120/4.4=2, 6871/4.6=2...(4) Peak 6880 from nnoeabs.peaks (1.86, 8.10, 115.90 ppm; 4.13 A): 2 out of 10 assignments used, quality = 0.95: * HB3 GLU 64 + H ARG 65 OK 92 100 - 92 - 4.4=85, 4.0/6875=24...(8) HB3 ARG 66 + H ARG 65 OK 35 97 - 37 - 4.0/6892=22, 2113/4.4=4...(6) HB2 ARG 36 - H ARG 65 OK 33 71 - 46 - 4.8/6877=7, 3.6/6888=6...(18) HB3 LYS 84 - H ARG 65 OK 20 89 - 22 - 4.0/6890=5, 6902/4.7=3...(8) HB3 GLU 56 - H ARG 65 OK 17 87 - 20 - 3.9/8510=4, 6872/4.6=2...(7) HB3 GLU 72 - H ARG 65 OK 15 83 - 18 - 2419/4.4=5, 3.0/6879=4...(5) HB2 LEU 29 - H ARG 65 OK 11 99 - 11 - 4.6/6890=2, 2113/4.4=2...(4) HG LEU 29 - H ARG 65 lone 8 97 - 9 - 2113/4.4=2, 6872/4.6=1 HB2 GLN 71 - H ARG 65 poor 8 73 - 10 - 3.0/6883=2, 2362/3.0=2, ~2371=1 HB2 HIS 4 - H ARG 65 lone 2 93 - 2 - Peak 6881 from nnoeabs.peaks (2.28, 8.10, 115.90 ppm; 6.07 A): 5 out of 5 assignments used, quality = 0.90: * HG2 GLU 64 + H ARG 65 OK 74 100 - 74 - 4.9/6875=35, 1.8/2138=26...(7) HB3 MET 42 + H ARG 65 OK 26 100 - 26 - 2122/4.4=6, 2114/4.4=6...(4) HG2 MET 42 + H ARG 65 OK 24 99 - 24 - 2122/4.4=6, 2114/4.4=6...(4) HG2 GLU 56 + H ARG 65 OK 20 65 - 30 - 5.1/8510=6, 6873/4.6=5...(9) HG3 GLU 49 + H ARG 65 OK 14 97 - 14 - 2114/4.4=3, 2122/4.4=3...(5) Peak 6882 from nnoeabs.peaks (2.52, 8.10, 115.90 ppm; 5.11 A): 5 out of 5 assignments used, quality = 0.90: * HG3 GLU 64 + H ARG 65 OK 71 100 - 71 - 4.9/6875=28, 2133/3.6=22...(8) HG2 MET 27 + H ARG 65 OK 31 89 - 35 - 2123/4.4=7, 2115/4.4=7...(6) HG3 MET 27 + H ARG 65 OK 29 85 - 34 - 2123/4.4=7, 2115/4.4=7...(6) HG2 MET 59 + H ARG 65 OK 18 96 - 18 - 6874/4.6=2, 8491/8486=2...(7) HG3 MET 76 + H ARG 65 OK 14 93 - 15 - 2123/4.4=2, 2115/4.4=2...(6) Peak 6883 from nnoeabs.peaks (3.84, 8.10, 115.90 ppm; 2.70 A): 2 out of 7 assignments used, quality = 0.87: * HA ARG 65 + H ARG 65 OK 85 100 - 85 - 3.0=77, 3.6/6892=11...(11) HA3 GLY 58 + H ARG 65 OK 11 100 - 11 - 3.0/6877=2, 2149/4.0=1...(5) HA GLN 71 - H ARG 65 lone 5 90 - 5 - HA GLU 40 - H ARG 65 lone 4 65 - 6 - HA THR 55 - H ARG 65 lone 3 68 - 4 - 3.6/8510=2 HB3 SER 86 - H ARG 65 lone 1 81 - 1 - HB2 SER 86 - H ARG 65 lone 1 78 - 1 - Peak 6884 from nnoeabs.peaks (1.95, 8.10, 115.90 ppm; 3.75 A): 1 out of 16 assignments used, quality = 0.95: * HB2 ARG 65 + H ARG 65 OK 95 100 - 95 - 4.0=81, 3.0/2139=30...(17) HB3 ARG 63 - H ARG 65 OK 33 68 - 48 - 4.7/6875=16, 3.0/8487=14...(9) HB2 ARG 63 - H ARG 65 OK 31 65 - 48 - 4.7/6875=16, 3.0/8487=14...(8) HB3 ARG 36 - H ARG 65 OK 27 68 - 39 - 4.8/6877=6, 3.0/6887=5...(15) HB3 LYS 80 - H ARG 65 OK 23 99 - 23 - 2141/3.0=4, 2159/4.0=3...(8) HG2 GLU 13 - H ARG 65 OK 20 89 - 22 - 1.8/133=5, 3.0/119=3...(8) HG3 PRO 11 - H ARG 65 OK 19 100 - 19 - 8940/4.9=4, 8940/4.9=4...(6) HG3 PRO 43 - H ARG 65 OK 17 100 - 17 - 2141/3.0=3, 1.8/6885=2...(6) HB2 GLU 13 - H ARG 65 OK 14 63 - 23 - 3.0/133=4, 1.8/119=4...(7) HB VAL 69 - H ARG 65 OK 13 98 - 13 - 3.0/6878=2, ~8617=2...(5) QE MET 59 - H ARG 65 lone 7 92 - 7 - 3.4/6882=2 HG2 GLU 75 - H ARG 65 lone 4 95 - 4 - HB VAL 81 - H ARG 65 lone 3 87 - 4 - HB2 GLU 75 - H ARG 65 lone 2 81 - 3 - QE MET 82 - H ARG 65 lone 2 63 - 3 - HB3 HIS 4 - H ARG 65 lone 1 71 - 2 - Peak 6885 from nnoeabs.peaks (2.06, 8.10, 115.90 ppm; 3.98 A): 1 out of 13 assignments used, quality = 0.99: * HB3 ARG 65 + H ARG 65 OK 99 100 - 99 - 4.0=97, 3.0/2139=33...(16) HB2 LYS 80 - H ARG 65 OK 25 96 - 27 - 2151/4.0=4, 2142/3.0=4...(11) HG3 GLU 13 - H ARG 65 OK 24 96 - 25 - 133=5, 3.0/119=4...(9) HG LEU 41 - H ARG 65 OK 24 85 - 28 - 2.1/8536=4, 3.0/8538=4...(7) HG2 PRO 43 - H ARG 65 OK 19 100 - 19 - 2142/3.0=3, 2151/4.0=3...(7) HB3 PRO 43 - H ARG 65 OK 19 90 - 21 - 2142/3.0=3, 2151/4.0=3...(8) HB2 GLU 72 - H ARG 65 OK 17 97 - 17 - 2412/4.4=5, 3.0/6879=4...(5) HB3 GLU 13 - H ARG 65 OK 17 65 - 25 - 3.0/133=5, 3.0/102=4...(7) HG3 GLU 56 - H ARG 65 OK 14 85 - 16 - 5.1/8510=3, 3.0/6880=2...(7) HB3 GLU 40 - H ARG 65 OK 11 81 - 13 - 1360/3.0=2, 2.9/6883=1...(7) HB3 ARG 25 - H ARG 65 poor 9 68 - 13 - 3.8/6888=4, 3.8/6888=4...(4) HB3 LYS 26 - H ARG 65 lone 4 97 - 4 - HB2 MET 82 - H ARG 65 lone 3 57 - 5 - Peak 6886 from nnoeabs.peaks (1.56, 8.10, 115.90 ppm; 3.27 A): 3 out of 6 assignments used, quality = 0.95: * HG2 ARG 65 + H ARG 65 OK 72 100 - 72 - 4.9=29, 3.9/2139=18...(18) HG3 ARG 65 + H ARG 65 OK 72 100 - 72 - 4.9=29, 3.9/2139=18...(18) HG3 ARG 36 + H ARG 65 OK 37 89 - 42 - 3.8/6877=6, 2175=5...(18) HG2 ARG 36 - H ARG 65 OK 37 89 - 42 - 3.8/6877=6, 2175=5...(18) HD2 LYS 80 - H ARG 65 OK 14 100 - 14 - 2143/3.0=2, 2683/4.0=2...(5) HB3 LEU 35 - H ARG 65 lone 2 71 - 2 - Peak 6887 from nnoeabs.peaks (1.56, 8.10, 115.90 ppm; 3.27 A): 3 out of 6 assignments used, quality = 0.95: HG2 ARG 65 + H ARG 65 OK 72 100 - 72 - 4.9=29, 3.9/2139=18...(18) * HG3 ARG 65 + H ARG 65 OK 72 100 - 72 - 4.9=29, 3.9/2139=18...(18) HG3 ARG 36 + H ARG 65 OK 38 90 - 42 - 3.8/6877=6, 2175=5...(18) HG2 ARG 36 - H ARG 65 OK 38 90 - 42 - 3.8/6877=6, 2175=5...(18) HD2 LYS 80 - H ARG 65 OK 14 100 - 14 - 2143/3.0=2, 2683/4.0=2...(5) HB3 LEU 35 - H ARG 65 lone 2 68 - 2 - Peak 6888 from nnoeabs.peaks (3.23, 8.10, 115.90 ppm; 4.57 A): 3 out of 4 assignments used, quality = 0.96: * HD2 ARG 65 + H ARG 65 OK 84 100 - 84 - 6.2=40, 5.2/2139=23...(13) HD3 ARG 36 + H ARG 65 OK 58 90 - 64 - 2.9/6877=13, 2145/3.0=8...(19) HD2 ARG 25 + H ARG 65 OK 37 100 - 37 - 2145/3.0=7, 2184=7...(11) HD3 ARG 25 - H ARG 65 OK 37 100 - 37 - 2145/3.0=7, 2184=7...(11) Peak 6889 from nnoeabs.peaks (3.19, 8.10, 115.90 ppm; 4.76 A): 3 out of 7 assignments used, quality = 0.97: * HD3 ARG 65 + H ARG 65 OK 89 100 - 89 - 6.2=45, 5.2/2139=25...(16) HD3 ARG 36 + H ARG 65 OK 49 76 - 64 - 2.9/6877=13, 3.0/6887=7...(20) HD3 ARG 63 + H ARG 65 OK 45 100 - 45 - 5.1/8487=15, 5.5/8486=13...(9) HD2 ARG 66 - H ARG 65 OK 44 100 - 44 - 5.9/6892=17, 8535/3.6=6...(9) HD3 ARG 31 - H ARG 65 OK 42 100 - 43 - 2146/3.0=5, 2193=5...(17) HD2 ARG 31 - H ARG 65 OK 42 100 - 43 - 2146/3.0=5, 2193=5...(17) HB2 HIS 3 - H ARG 65 lone 6 97 - 6 - Peak 6890 from nnoeabs.peaks (8.20, 8.10, 115.90 ppm; 3.17 A): 3 out of 6 assignments used, quality = 0.75: * H ARG 66 + H ARG 65 OK 65 100 - 65 - 6892=34, 3.6/2139=19...(13) H LYS 84 + H ARG 65 OK 19 98 - 19 - 8508/4.6=2, 7207/4.4=2...(8) H LEU 20 + H ARG 65 OK 12 99 - 12 - 2147/3.0=2, 8508/4.6=2...(6) H THR 30 - H ARG 65 poor 8 71 - 12 - 4.6/8510=2, 3.0/8529=2 H GLY 52 - H ARG 65 lone 7 98 - 7 - HE22 GLN 71 - H ARG 65 lone 2 60 - 4 - Peak 6891 from nnoeabs.peaks (8.20, 8.20, 118.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + H ARG 66 OK 100 100 - 100 Peak 6892 from nnoeabs.peaks (8.10, 8.20, 118.00 ppm; 3.27 A): 2 out of 4 assignments used, quality = 0.71: * H ARG 65 + H ARG 66 OK 67 100 - 67 - 4.7=35, 2139/3.6=20...(14) H GLU 14 + H ARG 66 OK 10 96 - 11 - 2148/4.3=2, 2139/3.6=2 H ASP 18 - H ARG 66 poor 9 71 - 12 - 3.0/7352=2, 4.6/6151=2, 6135=2 H ALA 39 - H ARG 66 lone 3 63 - 4 - Peak 6893 from nnoeabs.peaks (3.84, 8.20, 118.00 ppm; 3.22 A): 2 out of 7 assignments used, quality = 0.85: * HA ARG 65 + H ARG 66 OK 83 100 - 83 - 3.6=74, 3.0/6892=19...(8) HA3 GLY 58 + H ARG 66 OK 13 100 - 13 - 3.0/8514=3, 2149/4.3=2...(5) HA GLN 71 - H ARG 66 lone 6 90 - 7 - 2149/4.3=1 HA THR 55 - H ARG 66 lone 4 68 - 6 - 3.0/8260=1 HA GLU 40 - H ARG 66 lone 3 65 - 5 - 2149/4.3=1 HB3 SER 86 - H ARG 66 lone 2 81 - 2 - HB2 SER 86 - H ARG 66 lone 2 78 - 2 - Peak 6894 from nnoeabs.peaks (1.95, 8.20, 118.00 ppm; 4.23 A): 1 out of 16 assignments used, quality = 0.97: * HB2 ARG 65 + H ARG 66 OK 97 100 - 97 - 4.3=94, 3.0/6893=29...(7) HG3 PRO 11 - H ARG 66 OK 34 100 - 34 - 8940/4.8=6, 8940/4.8=5...(12) HB3 LYS 80 - H ARG 66 OK 26 99 - 26 - 3.0/8540=5, 1.8/6895=4...(9) HB3 ARG 36 - H ARG 66 OK 19 68 - 28 - 3.9/6907=7, 3.0/6897=3...(10) HB3 ARG 63 - H ARG 66 OK 18 68 - 27 - 4.7/8508=12, 3.0/8542=7...(5) HB2 ARG 63 - H ARG 66 OK 17 65 - 26 - 4.7/8508=12, 3.0/8542=7...(5) HG3 PRO 43 - H ARG 66 OK 16 100 - 16 - 2141/3.6=3, 3.8/8543=3...(6) HG2 GLU 13 - H ARG 66 OK 10 89 - 12 - 126/4.7=3, 1.8/6895=2...(4) QE MET 82 - H ARG 66 poor 9 63 - 14 - 2792/3.0=4, 5.4/6900=3...(5) HB VAL 69 - H ARG 66 lone 9 98 - 9 - 4.0/8633=2, 2141/3.6=1 HB2 GLU 13 - H ARG 66 poor 7 63 - 12 - 4.4/6892=3, 3.0/6895=1...(5) HB VAL 81 - H ARG 66 lone 7 87 - 8 - ~8890=2 HG2 GLU 75 - H ARG 66 lone 5 95 - 5 - QE MET 59 - H ARG 66 lone 4 92 - 4 - 8377/3.6=1 HB2 GLU 75 - H ARG 66 lone 4 81 - 5 - HB3 HIS 4 - H ARG 66 lone 3 71 - 4 - 4.0/6907=1 Peak 6895 from nnoeabs.peaks (2.06, 8.20, 118.00 ppm; 4.70 A): 1 out of 13 assignments used, quality = 1.00: * HB3 ARG 65 + H ARG 66 OK 100 100 - 100 - 4.3=100 HB2 LYS 80 - H ARG 66 OK 31 96 - 33 - 3.0/8540=6, 2151/4.3=5...(9) HG2 PRO 43 - H ARG 66 OK 19 100 - 19 - 2151/4.3=4, 2142/3.6=4...(5) HB3 PRO 43 - H ARG 66 OK 18 90 - 19 - 2.3/8543=4, 2151/4.3=4...(5) HB2 MET 82 - H ARG 66 OK 15 57 - 27 - 3.0/6900=6, 4.7/7185=6...(6) HG3 GLU 13 - H ARG 66 OK 15 96 - 15 - 133/4.7=5, 2142/3.6=2...(4) HB2 GLU 72 - H ARG 66 OK 14 97 - 14 - 1.8/6902=2, 2.9/7316=2...(6) HG LEU 41 - H ARG 66 OK 12 85 - 15 - 2158/3.6=4, 2157/4.7=3...(4) HB3 LYS 26 - H ARG 66 OK 12 97 - 12 - 2.9/8540=3, 2.9/8540=3 HG3 GLU 56 - H ARG 66 OK 10 85 - 12 - 8326/4.8=2, 8326/4.8=2...(4) HB3 GLU 13 - H ARG 66 poor 10 65 - 15 - 4.4/6892=4, 119/4.7=3...(5) HB3 GLU 40 - H ARG 66 lone 7 81 - 9 - 1360/3.6=2, 2151/4.3=1...(4) HB3 ARG 25 - H ARG 66 poor 7 68 - 10 - 2151/4.3=2, 2142/3.6=1...(4) Peak 6896 from nnoeabs.peaks (1.56, 8.20, 118.00 ppm; 4.62 A): 2 out of 6 assignments used, quality = 1.00: * HG2 ARG 65 + H ARG 66 OK 95 100 - 95 - 4.8=88, 3.9/6893=27...(8) HG3 ARG 65 + H ARG 66 OK 95 100 - 95 - 4.8=88, 3.9/6893=27...(7) HG3 ARG 36 - H ARG 66 OK 33 89 - 37 - 2144/3.6=7, 4.9/6907=6...(10) HG2 ARG 36 - H ARG 66 OK 33 89 - 37 - 2144/3.6=7, 4.9/6907=6...(10) HD2 LYS 80 - H ARG 66 OK 27 100 - 27 - 3.0/8540=5, 2683/4.3=4...(8) HB3 LEU 35 - H ARG 66 OK 14 71 - 20 - 4.6/6907=7, 1090/4.6=6...(4) Peak 6897 from nnoeabs.peaks (1.56, 8.20, 118.00 ppm; 4.62 A): 2 out of 6 assignments used, quality = 1.00: * HG3 ARG 65 + H ARG 66 OK 95 100 - 95 - 4.8=88, 3.9/6893=27...(7) HG2 ARG 65 + H ARG 66 OK 95 100 - 95 - 4.8=88, 3.9/6893=27...(7) HG3 ARG 36 - H ARG 66 OK 33 90 - 37 - 2144/3.6=7, 4.9/6907=6...(10) HG2 ARG 36 - H ARG 66 OK 33 90 - 37 - 2144/3.6=7, 4.9/6907=6...(10) HD2 LYS 80 - H ARG 66 OK 27 100 - 27 - 3.0/8540=5, 2683/4.3=4...(8) HB3 LEU 35 - H ARG 66 OK 13 68 - 19 - 4.6/6907=7, 1090/4.6=6 Peak 6899 from nnoeabs.peaks (3.19, 8.20, 118.00 ppm; 5.24 A): 4 out of 7 assignments used, quality = 1.00: HD2 ARG 66 + H ARG 66 OK 94 100 - 94 - 5.9=71, 2.9/8514=17...(18) * HD3 ARG 65 + H ARG 66 OK 66 100 - 66 - 5.2/6893=25, 6.2/6892=19...(13) HD3 ARG 31 + H ARG 66 OK 57 100 - 58 - 2226/4.0=6, 2217/4.0=6...(20) HD2 ARG 31 + H ARG 66 OK 57 100 - 58 - 2226/4.0=6, 2217/4.0=6...(20) HD3 ARG 36 - H ARG 66 OK 36 76 - 48 - 2146/3.6=6, 2155/4.3=6...(14) HD3 ARG 63 - H ARG 66 OK 31 100 - 31 - 5.1/8542=6, 6889/4.7=4...(10) HB2 HIS 3 - H ARG 66 lone 9 97 - 9 - 4.3/6907=2 Peak 6900 from nnoeabs.peaks (4.58, 8.20, 118.00 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 66 + H ARG 66 OK 100 100 - 100 - 3.0=100 HA MET 82 - H ARG 66 OK 19 99 - 19 - 3.6/7185=4, 6910/4.6=3...(7) HA ASN 12 - H ARG 66 OK 18 100 - 18 - 2212/4.0=3, 2221/4.0=3...(9) Peak 6901 from nnoeabs.peaks (1.79, 8.20, 118.00 ppm; 3.30 A): 6 out of 10 assignments used, quality = 0.93: * HB2 ARG 66 + H ARG 66 OK 77 100 - 77 - 4.0=56, 4.6/6907=13...(11) HB2 LYS 84 + H ARG 66 OK 26 92 - 29 - 1.8/6902=5, 2855=4...(11) HB2 ARG 31 + H ARG 66 OK 23 100 - 23 - 3.0/8543=4, 2204/3.0=2...(11) HB3 ARG 31 + H ARG 66 OK 23 100 - 23 - 3.0/8543=4, 2204/3.0=2...(11) HG2 PRO 11 + H ARG 66 OK 16 99 - 16 - 2.3/8542=3, 1.8/6894=3...(5) HB3 LYS 21 + H ARG 66 OK 14 99 - 14 - 4.0/6178=2, 2204/3.0=1...(5) HB3 GLU 49 - H ARG 66 lone 6 99 - 6 - 3.0/1593=1 HG3 ARG 25 - H ARG 66 lone 5 98 - 5 - HG2 ARG 25 - H ARG 66 lone 5 96 - 5 - QE MET 76 - H ARG 66 lone 5 100 - 4 - Peak 6902 from nnoeabs.peaks (1.87, 8.20, 118.00 ppm; 3.54 A): 3 out of 10 assignments used, quality = 0.95: * HB3 ARG 66 + H ARG 66 OK 86 100 - 86 - 4.0=69, 4.6/6907=16...(12) HB3 GLU 64 + H ARG 66 OK 49 97 - 51 - 4.4/6892=15, 4.0/8508=10...(13) HB3 LYS 84 + H ARG 66 OK 35 99 - 35 - 1.8/6901=5, 2205/3.0=5...(15) HB3 PRO 11 - H ARG 66 OK 14 76 - 18 - 3.0/8542=3, 2.3/6894=3...(6) HB3 GLU 72 - H ARG 66 lone 9 98 - 9 - 1.8/6895=1 HB2 GLN 71 - H ARG 66 lone 8 95 - 8 - 3.0/6893=2, 2362/3.6=1 HB2 LEU 29 - H ARG 66 lone 7 85 - 8 - HG LEU 29 - H ARG 66 lone 6 81 - 7 - HB3 GLU 56 - H ARG 66 lone 4 60 - 7 - HB2 HIS 4 - H ARG 66 lone 4 100 - 4 - Peak 6903 from nnoeabs.peaks (1.63, 8.20, 118.00 ppm; 3.56 A): 2 out of 11 assignments used, quality = 0.94: * HG2 ARG 66 + H ARG 66 OK 76 100 - 76 - 4.9=38, 4.8/6907=14...(12) HG3 ARG 66 + H ARG 66 OK 76 100 - 76 - 4.9=38, 4.8/6907=14...(12) HG3 ARG 31 - H ARG 66 OK 26 99 - 27 - 2.9/6901=3, 2.9/6901=3...(12) HG LEU 20 - H ARG 66 OK 26 99 - 26 - 2.1/420=4, 404=4...(8) HD3 LYS 21 - H ARG 66 OK 14 100 - 14 - 2207/3.0=2, 3.6/6901=2...(7) HD2 LYS 21 - H ARG 66 OK 14 100 - 14 - 2207/3.0=2, 3.6/6901=2...(7) HB2 LYS 51 - H ARG 66 OK 12 99 - 11 - 1675=2, 1.8/1687=1...(4) HG LEU 62 - H ARG 66 OK 11 100 - 11 - 4.3/8543=7 HB3 MET 76 - H ARG 66 lone 9 100 - 9 - 1675=1 HG12 ILE 38 - H ARG 66 lone 8 99 - 8 - 6913/4.6=1, 404=1 HD3 LYS 37 - H ARG 66 lone 4 90 - 5 - Peak 6904 from nnoeabs.peaks (1.63, 8.20, 118.00 ppm; 3.56 A): 2 out of 11 assignments used, quality = 0.94: * HG3 ARG 66 + H ARG 66 OK 76 100 - 76 - 4.9=38, 4.8/6907=14...(12) HG2 ARG 66 + H ARG 66 OK 76 100 - 76 - 4.9=38, 4.8/6907=14...(12) HG3 ARG 31 - H ARG 66 OK 26 98 - 27 - 2.9/6901=3, 2.9/6901=3...(12) HG LEU 20 - H ARG 66 OK 26 99 - 26 - 2.1/420=4, 404=4...(8) HD3 LYS 21 - H ARG 66 OK 14 100 - 14 - 2207/3.0=2, 3.6/6901=2...(7) HD2 LYS 21 - H ARG 66 OK 14 100 - 14 - 2207/3.0=2, 3.6/6901=2...(7) HB2 LYS 51 - H ARG 66 OK 12 99 - 11 - 1675=2, 1.8/1687=1...(4) HG LEU 62 - H ARG 66 OK 11 100 - 11 - 4.3/8543=7 HB3 MET 76 - H ARG 66 lone 9 100 - 9 - 1675=1 HG12 ILE 38 - H ARG 66 lone 8 97 - 8 - 6913/4.6=1, 404=1 HD3 LYS 37 - H ARG 66 lone 4 87 - 5 - Peak 6905 from nnoeabs.peaks (3.19, 8.20, 118.00 ppm; 5.24 A): 4 out of 7 assignments used, quality = 1.00: * HD2 ARG 66 + H ARG 66 OK 94 100 - 94 - 5.9=71, 2.9/8514=17...(18) HD3 ARG 65 + H ARG 66 OK 66 100 - 66 - 5.2/6893=25, 6.2/6892=19...(13) HD3 ARG 31 + H ARG 66 OK 57 100 - 58 - 2226/4.0=6, 2217/4.0=6...(20) HD2 ARG 31 + H ARG 66 OK 57 100 - 58 - 2226/4.0=6, 2217/4.0=6...(20) HD3 ARG 36 - H ARG 66 OK 36 76 - 48 - 2146/3.6=6, 2155/4.3=6...(14) HD3 ARG 63 - H ARG 66 OK 31 100 - 31 - 5.1/8542=6, 6889/4.7=4...(10) HB2 HIS 3 - H ARG 66 lone 9 97 - 9 - 4.3/6907=2 Peak 6907 from nnoeabs.peaks (8.25, 8.20, 118.00 ppm; 2.42 A): 2 out of 3 assignments used, quality = 0.54: * H VAL 67 + H ARG 66 OK 47 100 - 47 - 6909=28, 2210/3.0=12...(8) H ARG 36 + H ARG 66 OK 12 100 - 12 - 2210/3.0=3, 2219/4.0=2 H HIS 4 - H ARG 66 lone 2 73 - 3 - Peak 6908 from nnoeabs.peaks (8.25, 8.25, 117.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 67 + H VAL 67 OK 100 100 - 100 Peak 6909 from nnoeabs.peaks (8.20, 8.25, 117.57 ppm; 2.58 A): 2 out of 6 assignments used, quality = 0.62: * H ARG 66 + H VAL 67 OK 57 100 - 57 - 6907=38, 3.0/2210=13...(8) H LYS 84 + H VAL 67 OK 12 98 - 12 - 2202/3.6=2, 4.6/6921=2...(7) H LEU 20 - H VAL 67 lone 8 99 - 8 - 3.0/6917=2, 6165/3.0=1 H GLY 52 - H VAL 67 lone 4 98 - 4 - H THR 30 - H VAL 67 lone 2 71 - 3 - HE22 GLN 71 - H VAL 67 lone 1 60 - 2 - Peak 6910 from nnoeabs.peaks (4.58, 8.25, 117.57 ppm; 2.75 A): 3 out of 3 assignments used, quality = 0.81: * HA ARG 66 + H VAL 67 OK 72 100 - 72 - 3.6=46, 3.0/6907=19...(12) HA MET 82 + H VAL 67 OK 19 99 - 19 - 3.6/6921=4, 8569/4.0=2...(9) HA ASN 12 + H VAL 67 OK 17 100 - 17 - 8571/4.0=3, 8569/4.0=2...(8) Peak 6911 from nnoeabs.peaks (1.79, 8.25, 117.57 ppm; 4.05 A): 2 out of 10 assignments used, quality = 0.95: * HB2 ARG 66 + H VAL 67 OK 93 100 - 93 - 4.6=69, 3.0/2210=30...(10) HB2 LYS 84 + H VAL 67 OK 27 92 - 30 - 1.8/6912=7, 2219=5...(9) HB2 ARG 31 - H VAL 67 OK 16 100 - 16 - 2204/3.6=3, 6901/4.6=3...(6) HB3 ARG 31 - H VAL 67 OK 16 100 - 16 - 2204/3.6=3, 6901/4.6=3...(6) HB3 LYS 21 - H VAL 67 OK 15 99 - 15 - 2204/3.6=2, 6901/4.6=2...(9) HG2 PRO 11 - H VAL 67 OK 13 99 - 13 - 2204/3.6=3, 2.3/6918=2...(5) HG3 ARG 25 - H VAL 67 lone 5 98 - 5 - HG2 ARG 25 - H VAL 67 lone 5 96 - 5 - QE MET 76 - H VAL 67 lone 5 100 - 4 - HB3 GLU 49 - H VAL 67 lone 4 99 - 4 - Peak 6912 from nnoeabs.peaks (1.87, 8.25, 117.57 ppm; 3.13 A): 3 out of 10 assignments used, quality = 0.78: * HB3 ARG 66 + H VAL 67 OK 69 100 - 69 - 4.6=32, 3.0/2210=20...(9) HB3 LYS 84 + H VAL 67 OK 18 99 - 19 - 2205/3.6=3, 2228=3...(8) HB3 GLU 64 + H VAL 67 OK 14 97 - 15 - 8505/4.8=3, 8505/4.8=3...(5) HB3 GLU 56 - H VAL 67 poor 6 60 - 11 - 1.8/1135=2, 3.0/6917=2 HB3 PRO 11 - H VAL 67 lone 6 76 - 7 - 2205/3.6=1, 2.3/6911=1 HB2 GLN 71 - H VAL 67 lone 3 95 - 3 - HB2 LEU 29 - H VAL 67 lone 3 85 - 4 - HB3 GLU 72 - H VAL 67 lone 3 98 - 3 - HG LEU 29 - H VAL 67 lone 2 81 - 3 - HB2 HIS 4 - H VAL 67 lone 2 100 - 1 - Peak 6913 from nnoeabs.peaks (1.63, 8.25, 117.57 ppm; 3.97 A): 2 out of 11 assignments used, quality = 0.98: * HG2 ARG 66 + H VAL 67 OK 87 100 - 87 - 4.8=56, 3.9/2210=23...(9) HG3 ARG 66 + H VAL 67 OK 87 100 - 87 - 4.8=56, 3.9/2210=23...(9) HG LEU 20 - H VAL 67 OK 25 99 - 25 - 3.7/6917=4, 404/4.6=2...(10) HG12 ILE 38 - H VAL 67 OK 22 99 - 22 - 2.1/6919=5, 4.6/6482=4...(7) HG3 ARG 31 - H VAL 67 OK 16 99 - 16 - 2206/3.6=3, 2.9/6911=2...(6) HD3 LYS 21 - H VAL 67 OK 14 100 - 14 - 2207/3.6=2, 3.6/6911=2...(7) HD2 LYS 21 - H VAL 67 OK 14 100 - 14 - 2207/3.6=2, 3.6/6911=2...(7) HB2 LYS 51 - H VAL 67 lone 6 99 - 6 - 4.4/6909=1 HB3 MET 76 - H VAL 67 lone 6 100 - 6 - 2546/4.6=1 HD3 LYS 37 - H VAL 67 lone 6 90 - 7 - 5.7/6461=3 HG LEU 62 - H VAL 67 lone 4 100 - 4 - Peak 6914 from nnoeabs.peaks (1.63, 8.25, 117.57 ppm; 3.97 A): 2 out of 11 assignments used, quality = 0.98: * HG3 ARG 66 + H VAL 67 OK 87 100 - 87 - 4.8=56, 3.9/2210=23...(9) HG2 ARG 66 + H VAL 67 OK 87 100 - 87 - 4.8=56, 3.9/2210=23...(9) HG LEU 20 - H VAL 67 OK 24 99 - 25 - 3.7/6917=4, 404/4.6=2...(10) HG12 ILE 38 - H VAL 67 OK 21 97 - 22 - 2.1/6919=5, 4.6/6482=4...(7) HG3 ARG 31 - H VAL 67 OK 15 98 - 16 - 2206/3.6=3, 2.9/6911=2...(6) HD3 LYS 21 - H VAL 67 OK 14 100 - 14 - 2207/3.6=2, 3.6/6911=2...(7) HD2 LYS 21 - H VAL 67 OK 14 100 - 14 - 2207/3.6=2, 3.6/6911=2...(7) HB2 LYS 51 - H VAL 67 lone 6 99 - 6 - 4.4/6909=1 HB3 MET 76 - H VAL 67 lone 6 100 - 6 - 2546/4.6=1 HD3 LYS 37 - H VAL 67 lone 6 87 - 7 - 5.7/6461=3 HG LEU 62 - H VAL 67 lone 4 100 - 4 - Peak 6917 from nnoeabs.peaks (3.89, 8.25, 117.57 ppm; 3.35 A): 1 out of 7 assignments used, quality = 1.00: * HA VAL 67 + H VAL 67 OK 100 100 - 100 - 3.0=100 HA LEU 20 - H VAL 67 OK 22 100 - 22 - 3.0/6909=3, 2278/4.0=3...(10) HA GLU 56 - H VAL 67 OK 14 95 - 15 - 2272/4.0=2, 3.0/1135=2...(6) HA GLU 40 - H VAL 67 poor 9 78 - 11 - 3.6/6921=3, 6924/4.6=1 HA GLU 14 - H VAL 67 lone 5 100 - 5 - HA2 GLY 52 - H VAL 67 lone 5 85 - 5 - 3.0/6909=2 HB2 SER 46 - H VAL 67 lone 3 95 - 3 - Peak 6918 from nnoeabs.peaks (1.90, 8.25, 117.57 ppm; 3.04 A): 2 out of 14 assignments used, quality = 0.77: * HB VAL 67 + H VAL 67 OK 73 100 - 73 - 4.0=45, 2.1/6920=32...(5) HB3 ARG 36 + H VAL 67 OK 16 71 - 23 - 3.0/1115=4, 1.8/1126=4...(7) HB2 GLU 56 - H VAL 67 poor 10 81 - 12 - 3.0/6917=2, 1.8/1126=2...(4) HB2 MET 59 - H VAL 67 lone 10 100 - 10 - 2267/3.0=2, ~1915=2...(4) HB3 LYS 84 - H VAL 67 poor 9 68 - 13 - 1.8/6911=3, 4.0/6909=3...(4) HB3 PRO 11 - H VAL 67 lone 7 98 - 7 - 2.3/6911=1, 52/4.6=1 QE MET 42 - H VAL 67 lone 7 98 - 7 - 6.2/7988=3, 2267/3.0=1 HB ILE 33 - H VAL 67 lone 6 100 - 6 - 7742/1106=1 QE MET 82 - H VAL 67 lone 5 76 - 7 - 2792/3.6=2, 5.4/6910=2 HB2 GLN 71 - H VAL 67 lone 4 85 - 4 - HB2 PRO 43 - H VAL 67 lone 3 97 - 3 - HB2 ARG 25 - H VAL 67 lone 3 83 - 3 - HB3 GLU 72 - H VAL 67 lone 2 76 - 2 - HB2 HIS 4 - H VAL 67 lone 1 60 - 1 - Peak 6919 from nnoeabs.peaks (0.59, 8.25, 117.57 ppm; 3.67 A): 2 out of 3 assignments used, quality = 0.96: * QG1 VAL 67 + H VAL 67 OK 92 100 - 92 - 4.0=76, 2.1/6920=42...(5) QD1 LEU 35 + H VAL 67 OK 53 100 - 53 - 2268/3.0=8, 3.1/1090=7...(14) QD1 ILE 38 - H VAL 67 OK 23 89 - 25 - 2268/3.0=4, 5.0/6482=3...(7) Peak 6920 from nnoeabs.peaks (0.80, 8.25, 117.57 ppm; 2.97 A): 1 out of 1 assignment used, quality = 0.64: * QG2 VAL 67 + H VAL 67 OK 64 100 - 64 - 4.0=40, 2.1/2271=17...(5) Peak 6921 from nnoeabs.peaks (7.50, 8.25, 117.57 ppm; 2.99 A): 3 out of 4 assignments used, quality = 0.73: * H HIS 68 + H VAL 67 OK 60 100 - 60 - 6923=31, 4.3/6920=14...(9) H GLN 83 + H VAL 67 OK 25 99 - 26 - 7172/3.6=4, 3.6/6910=4...(10) H LEU 41 + H VAL 67 OK 11 89 - 13 - 4.6/7988=4, 2270/3.0=2...(5) H PHE 74 - H VAL 67 lone 6 76 - 8 - 8747/4.0=2, 2288/4.0=1...(4) Peak 6922 from nnoeabs.peaks (7.50, 7.50, 116.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 68 + H HIS 68 OK 100 100 - 100 Peak 6923 from nnoeabs.peaks (8.25, 7.50, 116.49 ppm; 3.09 A): 2 out of 3 assignments used, quality = 0.72: * H VAL 67 + H HIS 68 OK 61 100 - 61 - 4.6=30, 6920/4.3=16...(9) H ARG 36 + H HIS 68 OK 27 100 - 27 - 2265/3.6=5, 2277/4.3=4...(8) H HIS 4 - H HIS 68 lone 2 73 - 3 - Peak 6924 from nnoeabs.peaks (3.89, 7.50, 116.49 ppm; 3.99 A): 1 out of 7 assignments used, quality = 1.00: * HA VAL 67 + H HIS 68 OK 100 100 - 100 - 3.6=100 HA GLU 40 - H HIS 68 OK 17 78 - 22 - 3.0/6531=4, 2.9/1365=3...(11) HA LEU 20 - H HIS 68 OK 17 100 - 17 - 2278/4.3=4, 6917/4.6=3...(5) HA GLU 56 - H HIS 68 OK 14 95 - 15 - 2272/4.5=3, 2278/4.3=2...(5) HA GLU 14 - H HIS 68 lone 5 100 - 5 - HA2 GLY 52 - H HIS 68 lone 4 85 - 5 - HB2 SER 46 - H HIS 68 lone 3 95 - 3 - Peak 6925 from nnoeabs.peaks (1.90, 7.50, 116.49 ppm; 3.23 A): 3 out of 14 assignments used, quality = 0.82: * HB VAL 67 + H HIS 68 OK 76 100 - 76 - 4.5=38, 2.1/6927=26...(11) HB3 PRO 11 + H HIS 68 OK 12 98 - 12 - 4.3/6933=2, 2.3/8594=2...(4) QE MET 42 + H HIS 68 OK 12 98 - 12 - 1470/4.0=1, 1470/4.0=1...(4) HB3 ARG 36 - H HIS 68 poor 9 71 - 13 - 3.9/6923=6, 1.8/8594=2...(4) QE MET 82 - H HIS 68 poor 9 76 - 12 - 5.4/8581=3, 3.4/2790=2...(4) HB2 MET 59 - H HIS 68 lone 8 100 - 8 - 1906/3.6=2, 2279/4.3=2 HB2 GLU 56 - H HIS 68 lone 7 81 - 9 - 3.0/6924=2, 2267/3.6=2 HB ILE 33 - H HIS 68 lone 7 100 - 7 - HB3 LYS 84 - H HIS 68 lone 6 68 - 9 - 4.0/7203=2, 1.8/8594=2 HB2 GLN 71 - H HIS 68 lone 6 85 - 7 - 3.0/2358=1 HB2 PRO 43 - H HIS 68 lone 4 97 - 4 - HB2 ARG 25 - H HIS 68 lone 3 83 - 4 - HB3 GLU 72 - H HIS 68 lone 3 76 - 4 - HB2 HIS 4 - H HIS 68 lone 1 60 - 2 - Peak 6926 from nnoeabs.peaks (0.59, 7.50, 116.49 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.97: * QG1 VAL 67 + H HIS 68 OK 97 100 - 97 - 4.3=82, 2.1/6927=39...(14) QD1 LEU 35 - H HIS 68 OK 44 100 - 44 - 2268/3.6=8, 6919/4.6=7...(10) QD1 ILE 38 - H HIS 68 OK 32 89 - 36 - 7869=5, 2268/3.6=4...(12) Peak 6927 from nnoeabs.peaks (0.80, 7.50, 116.49 ppm; 3.73 A): 1 out of 1 assignment used, quality = 0.90: * QG2 VAL 67 + H HIS 68 OK 90 100 - 90 - 4.3=66, 6920/4.6=21...(14) Peak 6928 from nnoeabs.peaks (5.08, 7.50, 116.49 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 68 + H HIS 68 OK 100 100 - 100 - 3.0=100 Peak 6929 from nnoeabs.peaks (2.89, 7.50, 116.49 ppm; 3.20 A): 3 out of 9 assignments used, quality = 0.90: HB3 HIS 68 + H HIS 68 OK 65 100 - 65 - 4.0=53, 1.8/2296=10...(7) * HB2 HIS 68 + H HIS 68 OK 65 100 - 65 - 4.0=53, 1.8/2296=10...(7) HB3 ASP 73 + H HIS 68 OK 20 100 - 20 - 1.8/8583=6, 2452=3...(7) HE2 LYS 80 - H HIS 68 lone 7 92 - 7 - 3.8/8596=2, 5.8/8882=1 HE2 LYS 21 - H HIS 68 lone 6 78 - 7 - 3.0/8595=1, 3.0/8595=1 HG3 MET 42 - H HIS 68 lone 5 68 - 8 - 4.9/6551=2, 3.3/6925=2 HE3 LYS 80 - H HIS 68 lone 4 65 - 7 - 3.8/8596=2, 5.8/8882=1 HE3 LYS 37 - H HIS 68 lone 3 95 - 3 - HB2 CYS 54 - H HIS 68 lone 1 83 - 2 - Peak 6930 from nnoeabs.peaks (2.89, 7.50, 116.49 ppm; 3.20 A): 3 out of 9 assignments used, quality = 0.90: * HB3 HIS 68 + H HIS 68 OK 65 100 - 65 - 4.0=53, 1.8/2296=10...(7) HB2 HIS 68 + H HIS 68 OK 65 100 - 65 - 4.0=53, 1.8/2296=10...(7) HB3 ASP 73 + H HIS 68 OK 20 100 - 20 - 1.8/8583=6, 2452=3...(7) HE2 LYS 80 - H HIS 68 lone 7 90 - 7 - 3.8/8596=2, 5.8/8882=1 HG3 MET 42 - H HIS 68 lone 6 71 - 8 - 4.9/6551=2, 3.3/6925=2 HE2 LYS 21 - H HIS 68 lone 5 76 - 7 - 3.0/8595=1, 3.0/8595=1 HE3 LYS 80 - H HIS 68 lone 4 63 - 7 - 3.8/8596=2, 5.8/8882=1 HE3 LYS 37 - H HIS 68 lone 3 93 - 3 - HB2 CYS 54 - H HIS 68 lone 1 81 - 2 - Peak 6931 from nnoeabs.peaks (6.81, 7.50, 116.49 ppm; 5.54 A): 2 out of 4 assignments used, quality = 0.97: * HD2 HIS 68 + H HIS 68 OK 90 100 - 90 - 6.0=78, 3.9/6930=17...(7) HD21 ASN 28 + H HIS 68 OK 65 73 - 89 - ~7600=31, 7599/3.0=25...(11) HD21 ASN 12 - H HIS 68 OK 36 100 - 36 - 4.4/8581=10, 6939/4.7=6...(9) HE21 GLN 83 - H HIS 68 OK 25 100 - 24 - 2293/3.0=3, 9034/4.3=3...(10) Peak 6933 from nnoeabs.peaks (8.56, 7.50, 116.49 ppm; 4.67 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 69 + H HIS 68 OK 100 100 - 100 - 4.7=100 H LEU 35 - H HIS 68 OK 43 100 - 43 - 4.6/6923=9, 6439/4.6=9...(9) H ASN 12 - H HIS 68 OK 32 99 - 32 - 3.0/8581=10, 2295/3.0=7...(8) Peak 6934 from nnoeabs.peaks (8.56, 8.56, 123.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 69 + H VAL 69 OK 100 100 - 100 Peak 6935 from nnoeabs.peaks (7.50, 8.56, 123.59 ppm; 4.64 A): 1 out of 4 assignments used, quality = 1.00: * H HIS 68 + H VAL 69 OK 100 100 - 100 - 4.7=100 H PHE 74 - H VAL 69 OK 35 76 - 47 - 8743/4.6=15, 8746/4.0=8...(9) H GLN 83 - H VAL 69 OK 23 99 - 23 - 8936/4.0=4, 2289/3.6=3...(9) H LEU 41 - H VAL 69 OK 11 89 - 12 - 2289/3.6=2, 7967/4.6=2...(4) Peak 6936 from nnoeabs.peaks (5.08, 8.56, 123.59 ppm; 2.78 A): 1 out of 1 assignment used, quality = 0.67: * HA HIS 68 + H VAL 69 OK 67 100 - 67 - 3.6=47, 8631/4.0=9...(11) Peak 6937 from nnoeabs.peaks (2.89, 8.56, 123.59 ppm; 3.46 A): 3 out of 9 assignments used, quality = 0.97: * HB2 HIS 68 + H VAL 69 OK 75 100 - 75 - 4.6=42, 3.0/6936=32...(11) HB3 HIS 68 + H VAL 69 OK 75 100 - 75 - 4.6=42, 3.0/6936=32...(11) HB3 ASP 73 + H VAL 69 OK 46 100 - 46 - 8742/4.6=13, 8724/3.0=9...(10) HE2 LYS 80 - H VAL 69 OK 15 92 - 16 - 3.8/8605=3, 5.2/2316=2...(6) HE2 LYS 21 - H VAL 69 OK 10 78 - 13 - 1.8/8627=3, 3.6/8629=2...(4) HE3 LYS 80 - H VAL 69 poor 9 65 - 13 - 3.8/8605=3, 5.2/2316=2...(5) HE3 LYS 37 - H VAL 69 lone 7 95 - 7 - 3.9/8629=1, 7.3/6459=1 HB2 CYS 54 - H VAL 69 lone 5 83 - 6 - 7561/7572=1 HG3 MET 42 - H VAL 69 lone 3 68 - 4 - Peak 6938 from nnoeabs.peaks (2.89, 8.56, 123.59 ppm; 3.46 A): 3 out of 9 assignments used, quality = 0.97: HB2 HIS 68 + H VAL 69 OK 75 100 - 75 - 4.6=42, 3.0/6936=32...(11) * HB3 HIS 68 + H VAL 69 OK 75 100 - 75 - 4.6=42, 3.0/6936=32...(11) HB3 ASP 73 + H VAL 69 OK 45 100 - 46 - 8742/4.6=13, 8724/3.0=9...(10) HE2 LYS 80 - H VAL 69 OK 14 90 - 16 - 3.8/8605=3, 5.2/2316=2...(6) HE2 LYS 21 - H VAL 69 poor 10 76 - 13 - 1.8/8627=3, 3.6/8629=2...(4) HE3 LYS 80 - H VAL 69 poor 8 63 - 13 - 3.8/8605=3, 5.2/2316=2...(5) HE3 LYS 37 - H VAL 69 lone 7 93 - 7 - 3.9/8629=1, 7.3/6459=1 HB2 CYS 54 - H VAL 69 lone 5 81 - 6 - 7561/7572=1 HG3 MET 42 - H VAL 69 lone 3 71 - 4 - Peak 6939 from nnoeabs.peaks (6.81, 8.56, 123.59 ppm; 5.18 A): 4 out of 4 assignments used, quality = 0.91: * HD2 HIS 68 + H VAL 69 OK 64 100 - 64 - 4.7/6936=39, 3.9/2309=14...(5) HD21 ASN 28 + H VAL 69 OK 53 73 - 72 - 7599/3.6=21, 3.5/7605=20...(9) HD21 ASN 12 + H VAL 69 OK 37 100 - 37 - 3.5/8628=12, 3.5/82=8...(8) HE21 GLN 83 + H VAL 69 OK 13 100 - 12 - 6931/4.7=3, 6.4/6935=3 Peak 6941 from nnoeabs.peaks (4.33, 8.56, 123.59 ppm; 3.81 A): 1 out of 7 assignments used, quality = 1.00: * HA VAL 69 + H VAL 69 OK 100 100 - 100 - 3.0=100 HA MET 27 - H VAL 69 OK 25 98 - 26 - 5.4/7572=7, 2323/4.0=5...(10) HB2 SER 24 - H VAL 69 OK 19 83 - 23 - 3.0/9001=7, 4.1/8633=2...(10) HA GLU 64 - H VAL 69 OK 14 99 - 14 - 2323/4.0=2, 2329/4.0=2...(7) HA LYS 84 - H VAL 69 lone 8 85 - 9 - 3.0/8633=3 HA ASP 18 - H VAL 69 lone 8 98 - 8 - 2323/4.0=1 HB3 SER 46 - H VAL 69 lone 2 76 - 3 - Peak 6942 from nnoeabs.peaks (1.94, 8.56, 123.59 ppm; 3.14 A): 3 out of 13 assignments used, quality = 0.83: * HB VAL 69 + H VAL 69 OK 72 100 - 72 - 4.0=50, 2.1/2322=19...(6) HB3 LYS 80 + H VAL 69 OK 26 100 - 26 - 2316=6, 2317/3.0=3...(8) HB VAL 81 + H VAL 69 OK 17 98 - 17 - 2.1/6944=3, 2.1/6944=3...(8) HB3 ARG 36 - H VAL 69 lone 8 89 - 9 - 3.9/6442=4, 4.6/6459=2 HG3 PRO 11 - H VAL 69 lone 8 99 - 8 - 2.3/56=2, 2.3/48=1, 3.8/40=1 HB2 ARG 65 - H VAL 69 lone 6 98 - 6 - 2312/3.0=1 QE MET 82 - H VAL 69 lone 6 85 - 7 - 8916/4.0=1, 4.3/8630=1 HB2 GLU 56 - H VAL 69 lone 5 81 - 6 - 8323/4.0=1 HG3 PRO 43 - H VAL 69 lone 4 95 - 4 - HG2 GLU 13 - H VAL 69 lone 4 68 - 5 - 5.0/6038=2, 3.0/8630=1 HB2 ARG 25 - H VAL 69 lone 2 78 - 3 - QE MET 59 - H VAL 69 lone 2 99 - 2 - HG2 GLU 75 - H VAL 69 lone 2 78 - 2 - Peak 6943 from nnoeabs.peaks (0.97, 8.56, 123.59 ppm; 3.00 A): 4 out of 7 assignments used, quality = 0.92: * QG2 VAL 69 + H VAL 69 OK 70 100 - 70 - 4.0=42, 2.1/6942=13...(11) QG1 VAL 69 + H VAL 69 OK 60 83 - 73 - 4.0=42, 2.1/2322=17...(11) QD1 LEU 29 + H VAL 69 OK 18 76 - 23 - 2.1/7607=7, 3.9/9001=5...(5) QG1 VAL 81 + H VAL 69 OK 17 95 - 18 - 2.1/6942=3, 2313/3.0=2...(8) HG13 ILE 38 - H VAL 69 lone 9 90 - 10 - 8602/3.6=1 QG1 VAL 50 - H VAL 69 lone 4 87 - 4 - QG2 ILE 19 - H VAL 69 lone 3 76 - 4 - Peak 6944 from nnoeabs.peaks (0.95, 8.56, 123.59 ppm; 3.28 A): 2 out of 4 assignments used, quality = 0.94: * QG1 VAL 69 + H VAL 69 OK 83 100 - 83 - 4.0=55, 2.1/2322=21...(12) QG2 VAL 69 + H VAL 69 OK 65 83 - 78 - 4.0=55, 2.1/6942=15...(11) QG1 VAL 81 - H VAL 69 OK 22 99 - 22 - 2.1/6942=4, 2314/3.0=3...(10) QG2 VAL 81 - H VAL 69 OK 18 92 - 19 - 2.1/6942=4, 2314/3.0=3...(8) Peak 6945 from nnoeabs.peaks (9.72, 8.56, 123.59 ppm; 5.57 A): 1 out of 1 assignment used, quality = 1.00: * H THR 70 + H VAL 69 OK 100 100 - 100 - 4.6=100 Peak 6946 from nnoeabs.peaks (9.72, 9.72, 119.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 70 + H THR 70 OK 100 100 - 100 Peak 6947 from nnoeabs.peaks (8.56, 9.72, 119.11 ppm; 5.33 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 69 + H THR 70 OK 100 100 - 100 - 4.6=100 H LEU 35 - H THR 70 OK 36 100 - 36 - 2310/3.6=8, 2322/4.3=7...(9) H ASN 12 - H THR 70 OK 23 99 - 24 - 2310/3.6=6, 2322/4.3=5...(6) Peak 6948 from nnoeabs.peaks (4.33, 9.72, 119.11 ppm; 2.92 A): 1 out of 7 assignments used, quality = 0.70: * HA VAL 69 + H THR 70 OK 70 100 - 70 - 3.6=55, 3.2/2333=15...(7) HA MET 27 - H THR 70 lone 8 98 - 8 - 2323/4.3=2, 6941/4.6=1 HA GLU 64 - H THR 70 lone 6 99 - 6 - 2323/4.3=1, 8432/8429=1 HB2 SER 24 - H THR 70 lone 6 83 - 7 - 2323/4.3=1, 6941/4.6=1 HA ASP 18 - H THR 70 lone 3 98 - 3 - HA LYS 84 - H THR 70 lone 2 85 - 3 - HB3 SER 46 - H THR 70 lone 1 76 - 1 - Peak 6949 from nnoeabs.peaks (1.94, 9.72, 119.11 ppm; 4.97 A): 1 out of 13 assignments used, quality = 1.00: * HB VAL 69 + H THR 70 OK 100 100 - 100 - 4.4=100 HB3 LYS 80 - H THR 70 OK 42 100 - 42 - 2321=9, 3.0/8657=8...(9) HB VAL 81 - H THR 70 OK 27 98 - 27 - 2.1/2333=6, 2.1/6951=5...(6) HG3 PRO 11 - H THR 70 lone 10 99 - 10 - 2312/3.6=2, 6942/4.6=2 QE MET 82 - H THR 70 poor 9 85 - 11 - 8916/4.3=3, 8916/4.3=2...(4) HB2 ARG 65 - H THR 70 lone 9 98 - 9 - 2312/3.6=2, 2324/4.3=2 HB2 GLU 56 - H THR 70 poor 8 81 - 10 - 8323/4.3=3, 2324/4.3=2...(4) HB3 ARG 36 - H THR 70 lone 7 89 - 8 - 6942/4.6=2, 2312/3.6=1 HG3 PRO 43 - H THR 70 lone 6 95 - 7 - 2312/3.6=1, 2324/4.3=1 HB2 ARG 25 - H THR 70 lone 4 78 - 6 - 2312/3.6=1 QE MET 59 - H THR 70 lone 4 99 - 4 - HG2 GLU 75 - H THR 70 lone 4 78 - 5 - HG2 GLU 13 - H THR 70 lone 3 68 - 4 - Peak 6950 from nnoeabs.peaks (0.97, 9.72, 119.11 ppm; 3.21 A): 3 out of 7 assignments used, quality = 0.90: * QG2 VAL 69 + H THR 70 OK 75 100 - 75 - 4.3=43, 2.1/2333=24...(8) QG1 VAL 69 + H THR 70 OK 55 83 - 66 - 4.3=43, 3.2/2315=24...(10) QG1 VAL 81 + H THR 70 OK 14 95 - 15 - 2.1/2333=4, 2313/3.6=2...(6) QD1 LEU 29 - H THR 70 lone 6 76 - 9 - 7609/4.6=2, 7623/3.6=2...(4) HG13 ILE 38 - H THR 70 lone 5 90 - 5 - 7893/8654=1 QG1 VAL 50 - H THR 70 lone 2 87 - 2 - QG2 ILE 19 - H THR 70 lone 1 76 - 1 - Peak 6951 from nnoeabs.peaks (0.95, 9.72, 119.11 ppm; 3.24 A): 4 out of 4 assignments used, quality = 0.92: * QG1 VAL 69 + H THR 70 OK 69 100 - 69 - 4.3=44, 3.2/2315=24...(11) QG2 VAL 69 + H THR 70 OK 62 83 - 75 - 4.3=44, 2.1/2333=25...(10) QG1 VAL 81 + H THR 70 OK 16 99 - 16 - 2.1/2333=4, 2314/3.6=2...(7) QG2 VAL 81 + H THR 70 OK 15 92 - 16 - 2333=5, 2314/3.6=2...(4) Peak 6952 from nnoeabs.peaks (4.79, 9.72, 119.11 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HA THR 70 + H THR 70 OK 100 100 - 100 - 3.0=100 HB THR 70 + H THR 70 OK 65 68 - 95 - 3.9=91, 2.1/2344=28...(7) HA ASN 34 - H THR 70 poor 7 71 - 10 - 3.6/6947=4, 1050/4.6=2 HA HIS 4 - H THR 70 lone 1 89 - 2 - Peak 6953 from nnoeabs.peaks (4.77, 9.72, 119.11 ppm; 3.93 A): 2 out of 5 assignments used, quality = 1.00: * HB THR 70 + H THR 70 OK 99 100 - 99 - 3.9=98, 2.1/2344=29...(9) HA THR 70 + H THR 70 OK 68 68 - 100 - 3.0=100 HA LEU 29 - H THR 70 OK 19 87 - 22 - 9000/4.4=5, 9001/4.6=5...(6) HA SER 24 - H THR 70 OK 10 60 - 17 - 9002/4.3=4, 9000/4.4=4...(5) HA HIS 4 - H THR 70 lone 3 98 - 3 - Peak 6954 from nnoeabs.peaks (1.26, 9.72, 119.11 ppm; 3.29 A): 2 out of 5 assignments used, quality = 0.84: * QG2 THR 70 + H THR 70 OK 76 100 - 76 - 4.0=56, 2.1/6953=12...(9) QG2 THR 30 + H THR 70 OK 34 85 - 41 - 2344=14, ~9019=8...(9) HG2 LYS 21 - H THR 70 poor 10 96 - 10 - 8606/3.6=4, 2337/3.0=2...(4) QG2 VAL 78 - H THR 70 poor 10 87 - 11 - 6960/4.6=3, 8629/4.6=2...(5) HG2 LYS 37 - H THR 70 lone 6 90 - 7 - 8606/3.6=1, 8629/4.6=1 Peak 6955 from nnoeabs.peaks (9.12, 9.72, 119.11 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + H THR 70 OK 100 100 - 100 - 4.6=100 Peak 6956 from nnoeabs.peaks (9.12, 9.12, 121.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + H GLN 71 OK 100 100 - 100 Peak 6957 from nnoeabs.peaks (9.72, 9.12, 121.25 ppm; 5.54 A): 1 out of 1 assignment used, quality = 1.00: * H THR 70 + H GLN 71 OK 100 100 - 100 - 4.6=100 Peak 6958 from nnoeabs.peaks (4.79, 9.12, 121.25 ppm; 2.95 A): 2 out of 4 assignments used, quality = 0.74: * HA THR 70 + H GLN 71 OK 63 100 - 63 - 3.6=56, 3.2/2348=11...(4) HB THR 70 + H GLN 71 OK 30 68 - 43 - 4.4=30, 2.1/2348=14...(4) HA ASN 34 - H GLN 71 lone 2 71 - 2 - 9019/7677=1 HA HIS 4 - H GLN 71 lone 1 89 - 1 - Peak 6959 from nnoeabs.peaks (4.77, 9.12, 121.25 ppm; 2.88 A): 2 out of 5 assignments used, quality = 0.67: * HB THR 70 + H GLN 71 OK 44 100 - 44 - 4.4=28, 2.1/2348=13...(4) HA THR 70 + H GLN 71 OK 41 68 - 60 - 3.6=52, 3.2/2348=10...(4) HA LEU 29 - H GLN 71 lone 3 87 - 3 - HA SER 24 - H GLN 71 lone 2 60 - 3 - HA HIS 4 - H GLN 71 lone 1 98 - 1 - Peak 6960 from nnoeabs.peaks (1.26, 9.12, 121.25 ppm; 3.49 A): 3 out of 5 assignments used, quality = 0.93: * QG2 THR 70 + H GLN 71 OK 84 100 - 84 - 4.0=65, 3.2/6958=20...(9) QG2 THR 30 + H GLN 71 OK 38 85 - 45 - 2.1/7677=14, 2348=12...(11) QG2 VAL 78 + H GLN 71 OK 30 87 - 35 - 2.1/8677=7, 2.1/6964=5...(14) HG2 LYS 37 - H GLN 71 lone 9 90 - 10 - 8714/4.6=1 HG2 LYS 21 - H GLN 71 lone 5 96 - 5 - 2337/3.6=2, 6954/4.6=1 Peak 6961 from nnoeabs.peaks (3.83, 9.12, 121.25 ppm; 3.52 A): 1 out of 7 assignments used, quality = 1.00: * HA GLN 71 + H GLN 71 OK 100 100 - 100 - 3.0=100 HA THR 55 - H GLN 71 OK 12 97 - 12 - 2371/3.9=2, 2362/3.9=2...(4) HA3 GLY 52 - H GLN 71 poor 10 83 - 12 - 2371/3.9=2, 2362/3.9=2 HA ARG 65 - H GLN 71 poor 9 90 - 10 - 3.0/8679=2, 2362/3.9=1...(4) HA3 GLY 58 - H GLN 71 lone 6 97 - 6 - HB3 SER 86 - H GLN 71 lone 6 100 - 6 - 2371/3.9=1, 2362/3.9=1 HB2 SER 86 - H GLN 71 lone 6 99 - 6 - 2371/3.9=1, 2362/3.9=1 Peak 6962 from nnoeabs.peaks (1.88, 9.12, 121.25 ppm; 3.26 A): 3 out of 12 assignments used, quality = 0.95: * HB2 GLN 71 + H GLN 71 OK 83 100 - 83 - 3.9=58, 1.8/6963=34...(8) HB ILE 33 + H GLN 71 OK 51 81 - 64 - 3.2/7701=15, 3.0/7698=13...(20) HB3 GLU 72 + H GLN 71 OK 36 100 - 36 - 4.0/6968=17, 1.8/8679=6...(7) HB3 PRO 11 - H GLN 71 OK 26 97 - 27 - 1.8/2379=4, 2372/3.9=4...(12) HB VAL 67 - H GLN 71 lone 5 85 - 6 - ~8698=2 QE MET 42 - H GLN 71 lone 4 63 - 6 - HB3 ARG 66 - H GLN 71 lone 3 95 - 3 - HB3 LYS 84 - H GLN 71 lone 3 99 - 3 - HB3 GLU 64 - H GLN 71 lone 2 73 - 2 - HB2 MET 59 - H GLN 71 lone 2 81 - 2 - HB2 HIS 4 - H GLN 71 lone 1 97 - 1 - HB2 PRO 43 - H GLN 71 lone 1 60 - 2 - Peak 6963 from nnoeabs.peaks (2.35, 9.12, 121.25 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.80: * HB3 GLN 71 + H GLN 71 OK 80 100 - 80 - 3.9=56, 1.8/2361=27...(9) HG3 GLN 83 - H GLN 71 lone 3 57 - 5 - 2352/3.0=1 Peak 6964 from nnoeabs.peaks (2.23, 9.12, 121.25 ppm; 4.07 A): 3 out of 9 assignments used, quality = 0.96: * HG2 GLN 71 + H GLN 71 OK 88 100 - 88 - 5.0=53, 3.0/6963=36...(8) HB VAL 78 + H GLN 71 OK 49 100 - 49 - 2.1/8677=9, 2379=8...(13) HB2 PRO 11 + H GLN 71 OK 40 92 - 44 - 2379=8, 2382/3.9=7...(13) HG2 GLU 72 - H GLN 71 OK 34 78 - 43 - 5.1/6968=20, 3.0/8679=10...(7) HB2 ARG 16 - H GLN 71 OK 20 98 - 20 - 3.0/8676=4, 2353/3.0=3...(6) HB VAL 50 - H GLN 71 OK 13 97 - 14 - 2374/3.9=2, 2365/3.9=2...(7) HB2 GLU 40 - H GLN 71 lone 5 60 - 8 - 1.8/8679=2, 6991/4.6=2 HG2 GLU 56 - H GLN 71 lone 5 83 - 6 - 1.8/8679=1 HG2 GLU 40 - H GLN 71 lone 4 60 - 7 - 3.0/8679=2, 6991/4.6=1 Peak 6965 from nnoeabs.peaks (2.47, 9.12, 121.25 ppm; 4.19 A): 2 out of 5 assignments used, quality = 0.95: * HG3 GLN 71 + H GLN 71 OK 89 100 - 89 - 5.0=58, 3.0/6963=38...(8) HB VAL 53 + H GLN 71 OK 54 100 - 54 - 2388=14, 2391/3.9=10...(11) HB2 GLU 49 - H GLN 71 OK 27 97 - 28 - 3.7/6969=8, 6992/4.6=5...(9) HG2 MET 82 - H GLN 71 OK 15 96 - 16 - 2354/3.0=3, 2375/3.9=2...(7) HG CYS 54 - H GLN 71 lone 1 57 - 3 - Peak 6968 from nnoeabs.peaks (8.51, 9.12, 121.25 ppm; 3.47 A): 1 out of 1 assignment used, quality = 0.81: * H GLU 72 + H GLN 71 OK 81 100 - 81 - 6987=45, 6990/3.9=17...(15) Peak 6969 from nnoeabs.peaks (7.83, 9.12, 121.25 ppm; 5.17 A): 2 out of 3 assignments used, quality = 0.93: * H ASP 73 + H GLN 71 OK 82 100 - 82 - 4.6/6968=36, 8739/4.6=21...(14) H GLU 49 + H GLN 71 OK 61 100 - 61 - 7003=14, 7005/4.6=14...(13) H SER 86 - H GLN 71 lone 6 60 - 10 - 4.0/6961=2, 4.0/6961=2 Peak 6970 from nnoeabs.peaks (6.51, 6.51, 109.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 71 + HE21 GLN 71 OK 100 100 - 100 Peak 6974 from nnoeabs.peaks (2.35, 6.51, 109.14 ppm; 6.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 71 + HE21 GLN 71 OK 100 100 - 100 - 4.6=100 HG3 GLN 83 - HE21 GLN 71 OK 15 57 - 26 - 6982/1.7=6, ~2834=3...(10) Peak 6975 from nnoeabs.peaks (2.23, 6.51, 109.14 ppm; 3.98 A): 3 out of 9 assignments used, quality = 1.00: * HG2 GLN 71 + HE21 GLN 71 OK 100 100 - 100 - 3.5=100 HB VAL 78 + HE21 GLN 71 OK 59 100 - 59 - 2385=10, 6983/1.7=8...(23) HB2 PRO 11 + HE21 GLN 71 OK 46 92 - 51 - 2385=9, 6983/1.7=6...(22) HB VAL 50 - HE21 GLN 71 OK 34 97 - 35 - 2.1/8704=5, 6983/1.7=5...(15) HB2 ARG 16 - HE21 GLN 71 OK 20 98 - 21 - 6983/1.7=3, 2365/4.6=2...(6) HG2 GLU 72 - HE21 GLN 71 OK 13 78 - 17 - 2424/4.6=4, 2374/4.6=2...(8) HG2 GLU 56 - HE21 GLN 71 lone 5 83 - 6 - HB2 GLU 40 - HE21 GLN 71 lone 2 60 - 4 - HG2 GLU 40 - HE21 GLN 71 lone 2 60 - 3 - Peak 6976 from nnoeabs.peaks (2.47, 6.51, 109.14 ppm; 4.37 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLN 71 + HE21 GLN 71 OK 100 100 - 100 - 3.5=100 HB VAL 53 + HE21 GLN 71 OK 75 100 - 75 - 2394=17, 6984/1.7=14...(21) HB2 GLU 49 - HE21 GLN 71 OK 28 97 - 29 - 6984/1.7=6, 2366/4.6=3...(11) HG2 MET 82 - HE21 GLN 71 OK 19 96 - 20 - 6984/1.7=4, 2375/4.6=2...(10) HG CYS 54 - HE21 GLN 71 lone 2 57 - 4 - Peak 6977 from nnoeabs.peaks (8.18, 6.51, 109.14 ppm; 2.53 A): 1 out of 7 assignments used, quality = 1.00: * HE22 GLN 71 + HE21 GLN 71 OK 100 100 - 100 - 1.7=100 H VAL 53 - HE21 GLN 71 OK 14 99 - 14 - 6688/3.5=3, 4.0/2394=3...(4) H THR 30 - HE21 GLN 71 lone 8 100 - 8 - H GLY 52 - HE21 GLN 71 lone 7 83 - 8 - 8192/3.5=1, 4.4/8710=1 H SER 24 - HE21 GLN 71 lone 3 97 - 3 - H LYS 84 - HE21 GLN 71 lone 2 83 - 3 - H ARG 66 - HE21 GLN 71 lone 1 60 - 1 - Peak 6978 from nnoeabs.peaks (8.18, 8.18, 109.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 71 + HE22 GLN 71 OK 100 100 - 100 Peak 6982 from nnoeabs.peaks (2.35, 8.18, 109.14 ppm; 4.91 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 71 + HE22 GLN 71 OK 100 100 - 100 - 4.6=100 HG3 GLN 83 - HE22 GLN 71 OK 13 57 - 22 - 3.5/8669=4, 6974/1.7=3...(12) Peak 6983 from nnoeabs.peaks (2.23, 8.18, 109.14 ppm; 3.51 A): 2 out of 9 assignments used, quality = 1.00: * HG2 GLN 71 + HE22 GLN 71 OK 100 100 - 100 - 3.5=100 HB VAL 78 + HE22 GLN 71 OK 48 100 - 48 - 2385/1.7=6, 2386=5...(21) HB2 PRO 11 - HE22 GLN 71 OK 38 92 - 41 - 2385/1.7=6, 2386=5...(19) HB VAL 50 - HE22 GLN 71 OK 29 97 - 30 - 6975/1.7=4, 2.1/8707=3...(13) HB2 ARG 16 - HE22 GLN 71 OK 18 98 - 18 - 6975/1.7=2, 2365/4.6=1...(5) HG2 GLU 72 - HE22 GLN 71 OK 11 78 - 14 - 2424/4.6=3, 2374/4.6=2...(5) HG2 GLU 56 - HE22 GLN 71 lone 5 83 - 6 - HB2 GLU 40 - HE22 GLN 71 lone 2 60 - 3 - HG2 GLU 40 - HE22 GLN 71 lone 2 60 - 3 - Peak 6984 from nnoeabs.peaks (2.47, 8.18, 109.14 ppm; 3.75 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLN 71 + HE22 GLN 71 OK 100 100 - 100 - 3.5=100 HB VAL 53 + HE22 GLN 71 OK 65 100 - 65 - 2394/1.7=10, 2.1/1782=9...(21) HB2 GLU 49 - HE22 GLN 71 OK 26 97 - 26 - 6976/1.7=4, 3.0/1593=3...(13) HG2 MET 82 - HE22 GLN 71 OK 18 96 - 18 - 6976/1.7=2, 2375/4.6=2...(7) HG CYS 54 - HE22 GLN 71 lone 3 57 - 5 - 5.7/6699=2 Peak 6985 from nnoeabs.peaks (6.51, 8.18, 109.14 ppm; 2.51 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 71 + HE22 GLN 71 OK 100 100 - 100 - 1.7=100 Peak 6986 from nnoeabs.peaks (8.51, 8.51, 117.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 72 + H GLU 72 OK 100 100 - 100 Peak 6987 from nnoeabs.peaks (9.12, 8.51, 117.93 ppm; 3.59 A): 1 out of 1 assignment used, quality = 0.84: * H GLN 71 + H GLU 72 OK 84 100 - 85 - 6968=50, 3.9/6990=19...(15) Peak 6988 from nnoeabs.peaks (3.83, 8.51, 117.93 ppm; 4.34 A): 1 out of 7 assignments used, quality = 1.00: * HA GLN 71 + H GLU 72 OK 100 100 - 100 - 3.6=100 HA THR 55 - H GLU 72 OK 12 97 - 12 - 2371/4.7=3, 2362/4.7=3 HA ARG 65 - H GLU 72 OK 11 90 - 12 - 3.0/6996=2, 2362/4.7=2...(5) HA3 GLY 52 - H GLU 72 OK 11 83 - 13 - 2371/4.7=3, 2362/4.7=2...(4) HA3 GLY 58 - H GLU 72 lone 9 97 - 9 - 7017/7018=2, 2362/4.7=1...(6) HB3 SER 86 - H GLU 72 lone 7 100 - 7 - 2371/4.7=1, 2362/4.7=1 HB2 SER 86 - H GLU 72 lone 7 99 - 7 - 2371/4.7=1, 2362/4.7=1 Peak 6989 from nnoeabs.peaks (1.88, 8.51, 117.93 ppm; 3.15 A): 2 out of 12 assignments used, quality = 0.93: HB3 GLU 72 + H GLU 72 OK 78 100 - 78 - 4.0=48, 1.8/2407=28...(11) * HB2 GLN 71 + H GLU 72 OK 68 100 - 68 - 4.7=31, 1.8/6990=23...(10) HB ILE 33 - H GLU 72 OK 19 81 - 23 - 3.0/7699=5, 3.2/8717=4...(5) HB3 PRO 11 - H GLU 72 OK 14 97 - 15 - 1.8/2387=3, 2351/3.6=3...(5) HB3 GLU 64 - H GLU 72 poor 9 73 - 12 - 1.8/6999=4, 2410/4.0=2...(6) HB3 ARG 66 - H GLU 72 lone 4 95 - 4 - HB3 LYS 84 - H GLU 72 lone 3 99 - 3 - HB VAL 67 - H GLU 72 lone 3 85 - 4 - QE MET 42 - H GLU 72 lone 2 63 - 4 - HB2 HIS 4 - H GLU 72 lone 2 97 - 2 - HB2 MET 59 - H GLU 72 lone 2 81 - 2 - HB2 PRO 43 - H GLU 72 lone 1 60 - 2 - Peak 6990 from nnoeabs.peaks (2.35, 8.51, 117.93 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.87: * HB3 GLN 71 + H GLU 72 OK 87 100 - 87 - 4.7=57, 1.8/2369=33...(13) HG3 GLN 83 - H GLU 72 poor 7 57 - 11 - ~2402=2, 2352/3.6=1...(5) Peak 6991 from nnoeabs.peaks (2.23, 8.51, 117.93 ppm; 3.81 A): 3 out of 9 assignments used, quality = 0.94: * HG2 GLN 71 + H GLU 72 OK 74 100 - 74 - 3.0/6990=26, 3.0/2369=25...(11) HG2 GLU 72 + H GLU 72 OK 65 78 - 83 - 5.1=41, 3.0/2407=30...(10) HB VAL 78 + H GLU 72 OK 35 100 - 35 - 2387=7, 2.1/8714=6...(8) HB2 ARG 16 - H GLU 72 OK 30 98 - 30 - 3.0/2397=7, ~207=2...(11) HB2 PRO 11 - H GLU 72 OK 25 92 - 27 - 2387=6, 2382/4.7=5...(6) HB2 GLU 40 - H GLU 72 OK 22 60 - 37 - 1.8/6996=8, ~1358=5...(10) HG2 GLU 40 - H GLU 72 OK 20 60 - 34 - 3.0/6996=6, ~7949=5...(11) HB VAL 50 - H GLU 72 OK 14 97 - 15 - ~8151=2, ~8718=2...(6) HG2 GLU 56 - H GLU 72 lone 4 83 - 5 - 1.8/6996=1 Peak 6992 from nnoeabs.peaks (2.47, 8.51, 117.93 ppm; 4.63 A): 3 out of 5 assignments used, quality = 0.97: * HG3 GLN 71 + H GLU 72 OK 86 100 - 86 - 3.0/6990=36, 3.0/2369=36...(13) HB2 GLU 49 + H GLU 72 OK 52 97 - 54 - 3.7/7005=14, 1594/4.6=9...(14) HB VAL 53 + H GLU 72 OK 49 100 - 49 - 2396=12, 2391/4.7=10...(10) HG2 MET 82 - H GLU 72 OK 16 96 - 16 - 2354/3.6=3, 2375/4.7=2...(5) HG CYS 54 - H GLU 72 lone 3 57 - 5 - Peak 6995 from nnoeabs.peaks (3.94, 8.51, 117.93 ppm; 3.51 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 72 + H GLU 72 OK 100 100 - 100 - 3.0=100 HA GLU 49 - H GLU 72 OK 36 95 - 38 - 2.9/7005=11, 1586/4.6=5...(13) HA ARG 16 - H GLU 72 OK 30 97 - 31 - 2397=8, 2415/4.0=3...(11) HA LYS 37 - H GLU 72 OK 12 100 - 12 - 4.0/8714=2, 1193/4.0=1 HA LEU 17 - H GLU 72 OK 12 99 - 12 - 2408/4.0=1, 2415/4.0=1 HA CYS 54 - H GLU 72 lone 6 93 - 6 - Peak 6996 from nnoeabs.peaks (2.05, 8.51, 117.93 ppm; 3.28 A): 3 out of 12 assignments used, quality = 0.89: * HB2 GLU 72 + H GLU 72 OK 82 100 - 82 - 4.0=54, 1.8/2414=27...(11) HB3 GLU 40 + H GLU 72 OK 30 97 - 31 - 1358/3.0=5, 2416/4.0=4...(12) HG LEU 41 + H GLU 72 OK 13 98 - 13 - 5.3/7001=2, 2.1/8717=2...(5) HB3 ARG 65 - H GLU 72 lone 7 97 - 7 - 3.0/6988=1, 2158/3.6=1 HB3 MET 27 - H GLU 72 lone 4 83 - 5 - HB2 LYS 80 - H GLU 72 lone 4 100 - 4 - HG3 GLU 56 - H GLU 72 lone 4 98 - 4 - HG2 PRO 43 - H GLU 72 lone 3 95 - 3 - HB3 LYS 26 - H GLU 72 lone 2 100 - 2 - HB3 ARG 25 - H GLU 72 lone 2 90 - 2 - HB3 PRO 43 - H GLU 72 lone 2 68 - 2 - HG3 GLU 13 - H GLU 72 lone 1 78 - 1 - Peak 6997 from nnoeabs.peaks (1.88, 8.51, 117.93 ppm; 3.15 A): 2 out of 12 assignments used, quality = 0.93: * HB3 GLU 72 + H GLU 72 OK 78 100 - 78 - 4.0=48, 1.8/2407=28...(11) HB2 GLN 71 + H GLU 72 OK 68 100 - 68 - 4.7=31, 1.8/6990=23...(10) HB ILE 33 - H GLU 72 OK 16 71 - 23 - 3.0/7699=5, 3.2/8717=4...(5) HB3 PRO 11 - H GLU 72 OK 14 93 - 15 - 1.8/2387=3, 2351/3.6=3...(4) HB3 GLU 64 - H GLU 72 OK 10 83 - 12 - 1.8/6999=4, 2410/4.0=2...(6) HB3 ARG 66 - H GLU 72 lone 4 98 - 4 - HB3 LYS 84 - H GLU 72 lone 3 100 - 3 - HB VAL 67 - H GLU 72 lone 3 76 - 4 - HB2 HIS 4 - H GLU 72 lone 2 99 - 2 - HB2 LEU 29 - H GLU 72 lone 2 63 - 3 - HB2 MET 59 - H GLU 72 lone 2 71 - 2 - HG LEU 29 - H GLU 72 lone 1 57 - 2 - Peak 6998 from nnoeabs.peaks (2.21, 8.51, 117.93 ppm; 3.80 A): 3 out of 8 assignments used, quality = 0.96: * HG2 GLU 72 + H GLU 72 OK 84 100 - 84 - 5.1=41, 3.0/2407=30...(10) HG2 GLN 71 + H GLU 72 OK 57 78 - 72 - 3.0/6990=26, 3.0/2369=25...(13) HB2 GLU 40 + H GLU 72 OK 40 99 - 41 - 1.8/6996=8, 1350/3.0=7...(11) HG2 GLU 40 - H GLU 72 OK 37 99 - 38 - 3.0/6996=6, 7950/3.0=6...(12) HG2 GLU 49 - H GLU 72 OK 33 96 - 35 - 5.2/7005=6, 1608/4.6=6...(11) HB2 ARG 16 - H GLU 72 OK 28 95 - 30 - 3.0/2397=7, ~207=2...(11) HB VAL 78 - H GLU 72 OK 27 87 - 31 - 2.1/8714=6, 2387=6...(8) HB VAL 50 - H GLU 72 OK 14 97 - 14 - ~8151=2, ~8718=2...(6) Peak 6999 from nnoeabs.peaks (2.38, 8.51, 117.93 ppm; 3.95 A): 4 out of 4 assignments used, quality = 0.92: * HG3 GLU 72 + H GLU 72 OK 87 100 - 87 - 5.1=46, 3.0/2407=32...(10) HB2 GLU 64 + H GLU 72 OK 21 97 - 22 - 2419/4.0=6, 2412/4.0=5...(7) HG3 GLN 83 + H GLU 72 OK 15 100 - 15 - 2412/4.0=3, 2419/4.0=2...(6) HG2 GLN 83 + H GLU 72 OK 14 100 - 13 - 2402/3.0=3, 2412/4.0=2...(6) Peak 7000 from nnoeabs.peaks (7.83, 8.51, 117.93 ppm; 3.54 A): 2 out of 3 assignments used, quality = 0.88: * H ASP 73 + H GLU 72 OK 76 100 - 76 - 4.6=45, 4.6/2407=16...(12) H GLU 49 + H GLU 72 OK 51 100 - 51 - 7005=20, 2413/4.0=6...(14) H SER 86 - H GLU 72 lone 3 60 - 4 - Peak 7001 from nnoeabs.peaks (7.48, 8.51, 117.93 ppm; 5.45 A): 3 out of 4 assignments used, quality = 0.88: * H PHE 74 + H GLU 72 OK 77 100 - 77 - 7018=50, 2358/3.6=24...(5) H LEU 41 + H GLU 72 OK 44 99 - 45 - 6533/3.0=8, 4.6/6996=8...(11) H HIS 68 + H GLU 72 OK 11 76 - 15 - 2358/3.6=5, 7014/4.6=4 H GLN 83 - H GLU 72 poor 10 60 - 16 - 5.0/6999=4, 5.0/6999=3 Peak 7002 from nnoeabs.peaks (7.83, 7.83, 121.42 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASP 73 + H ASP 73 OK 100 100 - 100 H GLU 49 + H GLU 49 OK 96 96 - 100 Peak 7003 from nnoeabs.peaks (9.12, 7.83, 121.42 ppm; 5.89 A): 2 out of 2 assignments used, quality = 0.96: * H GLN 71 + H ASP 73 OK 89 100 - 89 - 6968/4.6=42, 6969=28...(15) H GLN 71 + H GLU 49 OK 67 96 - 69 - 6969=20, 4.6/7005=17...(14) Peak 7004 from nnoeabs.peaks (3.83, 7.83, 121.42 ppm; 5.34 A): 2 out of 14 assignments used, quality = 0.92: * HA GLN 71 + H ASP 73 OK 80 100 - 80 - 3.6/7005=27, 8664=24...(14) HA GLN 71 + H GLU 49 OK 59 96 - 61 - 8664=18, 3.6/7005=17...(15) HA ARG 65 - H ASP 73 OK 21 90 - 23 - 8532/2.9=4, ~8465=3...(9) HA3 GLY 58 - H ASP 73 OK 19 97 - 20 - 7017/4.7=7, 2472/4.0=3...(6) HA3 GLY 52 - H GLU 49 OK 19 76 - 25 - ~1593=7, ~6662=6...(4) HA3 GLY 58 - H GLU 49 OK 14 91 - 15 - 1894/3.7=4, ~6757=3...(4) HA3 GLY 52 - H ASP 73 OK 12 83 - 14 - 3.0/8134=2, 6988/4.6=2...(4) HA THR 55 - H GLU 49 OK 11 92 - 12 - ~6716=3, ~8123=3 HA THR 55 - H ASP 73 lone 9 97 - 9 - 6988/4.6=2, 7017/4.7=1 HA ARG 65 - H GLU 49 lone 8 84 - 10 - 3.6/8134=2, 1982/3.7=1 HB3 SER 86 - H ASP 73 lone 8 100 - 8 - 6988/4.6=2, 7017/4.7=1 HB2 SER 86 - H ASP 73 lone 8 99 - 8 - 6988/4.6=2, 7017/4.7=1 HB3 SER 86 - H GLU 49 lone 5 95 - 5 - HB2 SER 86 - H GLU 49 lone 5 95 - 5 - Peak 7005 from nnoeabs.peaks (8.51, 7.83, 121.42 ppm; 3.48 A): 2 out of 2 assignments used, quality = 0.86: * H GLU 72 + H ASP 73 OK 74 100 - 74 - 4.6=42, 2407/4.6=16...(12) H GLU 72 + H GLU 49 OK 48 96 - 50 - 7000=19, 4.0/2413=6...(14) Peak 7006 from nnoeabs.peaks (3.94, 7.83, 121.42 ppm; 3.64 A): 4 out of 12 assignments used, quality = 1.00: * HA GLU 72 + H ASP 73 OK 100 100 - 100 - 3.6=100 HA GLU 49 + H GLU 49 OK 88 88 - 100 - 2.9=100 HA GLU 49 + H ASP 73 OK 48 95 - 51 - 1586=12, 3.0/1594=8...(12) HA GLU 72 + H GLU 49 OK 46 96 - 48 - 3.0/7005=12, 2.9/2413=8...(14) HA LEU 17 - H GLU 49 OK 30 94 - 32 - 3.0/6619=4, 3.6/6626=4...(14) HA ARG 16 - H GLU 49 OK 28 92 - 30 - 2403=3, 3.6/6619=3...(13) HA ARG 16 - H ASP 73 OK 23 97 - 24 - 2397/4.6=4, 2415/4.6=3...(9) HA CYS 54 - H GLU 49 OK 13 87 - 15 - ~6704=2, 1595/3.7=2, 1602/3.7=1 HA LYS 37 - H ASP 73 OK 13 100 - 13 - 7854/4.7=3, 1193/4.6=1...(4) HA LEU 17 - H ASP 73 OK 13 99 - 13 - 3.0/6619=2, 7854/4.7=1...(6) HA LYS 37 - H GLU 49 OK 13 96 - 13 - 4.0/8947=1, 251/4.6=1 HA CYS 54 - H ASP 73 OK 11 93 - 12 - 7019/4.7=2, 1796/4.0=2 Peak 7007 from nnoeabs.peaks (2.05, 7.83, 121.42 ppm; 3.92 A): 3 out of 24 assignments used, quality = 0.93: * HB2 GLU 72 + H ASP 73 OK 81 100 - 81 - 4.6=60, 2407/4.6=21...(8) HB2 GLU 72 + H GLU 49 OK 52 96 - 54 - 2413=14, 1.8/2420=12...(13) HB3 GLU 40 + H ASP 73 OK 24 97 - 25 - 1358/3.6=7, 2416/4.6=5...(7) HB3 GLU 40 - H GLU 49 OK 19 91 - 21 - 1358/2.9=3, ~1350=3...(9) HG LEU 41 - H ASP 73 OK 12 98 - 12 - 1406/4.7=3, 5.3/7014=2...(5) HB2 LYS 80 - H GLU 49 OK 11 96 - 12 - 3.0/6613=2, ~8122=1...(5) HB2 LYS 80 - H ASP 73 lone 9 100 - 9 - HB3 ARG 65 - H ASP 73 lone 8 97 - 8 - 3.0/7004=1, ~8532=1 HB3 ARG 25 - H GLU 49 lone 7 84 - 9 - 655/4.6=3, 4.0/8735=1 HG3 GLU 56 - H GLU 49 lone 6 93 - 7 - 1.8/6618=1, ~1591=1 HB3 LYS 26 - H GLU 49 lone 6 96 - 6 - 716/4.6=2, 4.0/6619=1 HG3 GLU 56 - H ASP 73 lone 5 98 - 5 - HB3 ARG 25 - H ASP 73 lone 5 90 - 5 - 4.0/8735=1 HB3 LYS 26 - H ASP 73 lone 4 100 - 4 - HG LEU 41 - H GLU 49 lone 4 93 - 5 - 5.3/7014=1 HB3 ARG 65 - H GLU 49 lone 4 92 - 4 - HB3 MET 27 - H ASP 73 lone 3 83 - 4 - HG2 PRO 43 - H ASP 73 lone 3 95 - 3 - HG2 PRO 43 - H GLU 49 lone 2 88 - 2 - HG3 GLU 13 - H ASP 73 lone 2 78 - 2 - HB3 PRO 43 - H ASP 73 lone 2 68 - 2 - HB3 MET 27 - H GLU 49 lone 1 76 - 2 - HG3 GLU 13 - H GLU 49 lone 1 72 - 2 - HB3 PRO 43 - H GLU 49 lone 1 62 - 2 - Peak 7008 from nnoeabs.peaks (1.88, 7.83, 121.42 ppm; 3.82 A): 4 out of 24 assignments used, quality = 0.95: * HB3 GLU 72 + H ASP 73 OK 77 100 - 77 - 4.6=56, 2414/4.6=19...(7) HB3 GLU 72 + H GLU 49 OK 49 96 - 52 - 2420=12, 1.8/2413=11...(12) HB2 GLN 71 + H ASP 73 OK 42 100 - 42 - 2369/4.6=17, 3.9/6969=9...(8) HB2 GLN 71 + H GLU 49 OK 30 96 - 32 - 4.7/7005=8, 3.9/6969=6...(8) HB3 PRO 11 - H GLU 49 OK 15 87 - 17 - 1.8/6618=3, 52/3.7=2...(7) HB ILE 33 - H ASP 73 poor 10 71 - 14 - 6989/4.6=2, 7714/2.9=2...(5) HB3 GLU 64 - H ASP 73 poor 9 83 - 11 - 1.8/7010=3, 2410/4.6=2...(4) HB VAL 67 - H ASP 73 poor 9 76 - 11 - 2.1/9039=6, 4.5/7014=2 HB3 PRO 11 - H ASP 73 lone 8 93 - 9 - 6989/4.6=1 HB3 LYS 84 - H GLU 49 lone 8 96 - 8 - 1.8/6616=1, ~1589=1 HB3 ARG 66 - H GLU 49 lone 7 93 - 8 - 8998/3.7=1, 8545/3.6=1 HB3 ARG 66 - H ASP 73 lone 7 98 - 7 - 8556/4.7=1 HB3 GLU 64 - H GLU 49 lone 6 76 - 7 - 1.8/7010=1 HB3 LYS 84 - H ASP 73 lone 5 100 - 5 - HB ILE 33 - H GLU 49 lone 4 64 - 7 - HB VAL 67 - H GLU 49 lone 4 69 - 5 - 2.1/9039=3 HB2 LEU 29 - H ASP 73 lone 2 63 - 3 - 4.6/8134=1 HB2 HIS 4 - H ASP 73 lone 2 99 - 2 - HB2 MET 59 - H ASP 73 lone 1 71 - 2 - HB2 HIS 4 - H GLU 49 lone 1 95 - 1 - HB2 LEU 29 - H GLU 49 lone 1 57 - 2 - HB2 MET 59 - H GLU 49 lone 1 64 - 1 - HG LEU 29 - H ASP 73 lone 1 57 - 1 - HG LEU 29 - H GLU 49 lone 1 52 - 1 - Peak 7009 from nnoeabs.peaks (2.21, 7.83, 121.42 ppm; 3.86 A): 4 out of 16 assignments used, quality = 0.95: HG2 GLU 49 + H GLU 49 OK 65 90 - 72 - 5.2=42, 1.8/1615=19...(7) * HG2 GLU 72 + H ASP 73 OK 53 100 - 53 - 2421/4.6=16, 3.0/2413=15...(5) HG2 GLU 49 + H ASP 73 OK 46 96 - 49 - 1608=13, 1.8/1615=11...(9) HG2 GLU 72 + H GLU 49 OK 46 96 - 48 - 3.0/2413=9, 3.0/2420=9...(13) HB VAL 50 - H GLU 49 OK 37 91 - 41 - 3.9/6626=13, 4.4/6620=10...(10) HB2 ARG 16 - H GLU 49 OK 31 88 - 35 - 1590/2.9=3, 3.0/2403=3...(11) HG2 GLN 71 - H ASP 73 OK 27 78 - 34 - 3.9/8664=8, 5.0/6969=7...(9) HB2 GLU 40 - H ASP 73 OK 25 99 - 25 - 1350/3.6=6, 1354/4.6=4...(7) HG2 GLU 40 - H ASP 73 OK 23 99 - 23 - 7950/3.6=6, 1369/4.6=4...(7) HB2 GLU 40 - H GLU 49 OK 23 94 - 24 - 1350/2.9=4, 1.8/7007=3...(11) HG2 GLN 71 - H GLU 49 OK 21 72 - 30 - 3.9/8664=6, 5.0/6969=5...(10) HG2 GLU 40 - H GLU 49 OK 21 94 - 22 - 7950/2.9=4, 1598/3.7=2...(10) HB VAL 50 - H ASP 73 OK 21 97 - 22 - 3.9/6626=7, 2.1/8131=5 HB2 ARG 16 - H ASP 73 OK 18 95 - 19 - 3.0/2403=3, 197/3.6=2...(8) HB VAL 78 - H ASP 73 OK 14 87 - 16 - 2.1/8947=3, 2387/4.6=3 HB VAL 78 - H GLU 49 OK 11 80 - 13 - 2.1/8947=2, 6633/4.6=2 Peak 7010 from nnoeabs.peaks (2.38, 7.83, 121.42 ppm; 4.90 A): 6 out of 8 assignments used, quality = 0.93: * HG3 GLU 72 + H ASP 73 OK 63 100 - 63 - 2428/4.6=26, 3.0/2413=23...(6) HG3 GLU 72 + H GLU 49 OK 58 96 - 60 - 3.0/2413=14, 3.0/2420=14...(11) HB2 GLU 64 + H ASP 73 OK 25 97 - 26 - 2419/4.6=7, 2412/4.6=7...(6) HG3 GLN 83 + H ASP 73 OK 16 100 - 16 - 6999/4.6=3, 2402/3.6=3...(4) HG2 GLN 83 + H ASP 73 OK 16 100 - 15 - 2402/3.6=3, 2412/4.6=3...(4) HB2 GLU 64 + H GLU 49 OK 12 92 - 13 - 2114/5.2=2, 2419/2420=1...(5) HG3 GLN 83 - H GLU 49 lone 7 96 - 8 - HG2 GLN 83 - H GLU 49 lone 7 96 - 7 - Peak 7011 from nnoeabs.peaks (4.12, 7.83, 121.42 ppm; 3.67 A): 1 out of 10 assignments used, quality = 1.00: * HA ASP 73 + H ASP 73 OK 100 100 - 100 - 2.9=100 HA ASP 73 - H GLU 49 OK 34 96 - 36 - 2435=10, 3.6/7020=9...(9) HB THR 30 - H ASP 73 OK 25 100 - 26 - 2.1/8648=5, 7667/4.0=4...(10) HA LEU 62 - H ASP 73 OK 19 90 - 21 - 2435=5, 2449/4.0=2...(7) HA TYR 60 - H ASP 73 OK 12 87 - 14 - 2449/4.0=3, 3.7/8735=2...(7) HB THR 30 - H GLU 49 OK 11 96 - 11 - 2.1/8648=2, 7677/6969=2 HA ARG 31 - H ASP 73 lone 10 99 - 9 - 7021/4.7=1 HA ARG 31 - H GLU 49 lone 8 95 - 8 - 3.0/1601=2, 3.0/1601=2, ~1589=1 HA LEU 62 - H GLU 49 lone 7 84 - 8 - 2435=2, 8474/3.7=1, 4.9/6613=1 HA TYR 60 - H GLU 49 lone 2 80 - 3 - Peak 7012 from nnoeabs.peaks (3.14, 7.83, 121.42 ppm; 3.40 A): 4 out of 4 assignments used, quality = 0.91: * HB2 ASP 73 + H ASP 73 OK 72 100 - 72 - 4.0=61, 1.8/7013=12...(5) HB3 PHE 74 + H ASP 73 OK 46 100 - 46 - 3.8/7020=13, 2437/2.9=8...(11) HB2 ASP 73 + H GLU 49 OK 24 96 - 25 - 1.8/2448=6, 4.4/7020=5...(5) HB3 PHE 74 + H GLU 49 OK 22 96 - 23 - 3.8/7020=7, 2443=4...(7) Peak 7013 from nnoeabs.peaks (2.89, 7.83, 121.42 ppm; 3.85 A): 2 out of 18 assignments used, quality = 0.95: * HB3 ASP 73 + H ASP 73 OK 93 100 - 93 - 4.0=89, 1.8/7012=19...(6) HB3 ASP 73 + H GLU 49 OK 32 96 - 33 - 2448=10, 4.4/7020=7...(6) HB2 HIS 68 - H ASP 73 OK 16 100 - 16 - 7023/4.7=2, 4.0/7014=2...(7) HB3 HIS 68 - H ASP 73 OK 16 100 - 16 - 7023/4.7=2, 4.0/7014=2...(7) HE3 LYS 37 - H GLU 49 lone 8 92 - 8 - 3.9/8947=2, ~1261=1, 3.9/6613=1 HG3 MET 42 - H GLU 49 poor 7 54 - 14 - 1.8/6618=3, 3.0/6618=3...(5) HE3 LYS 37 - H ASP 73 lone 7 97 - 7 - 3.9/8947=1 HB2 CYS 54 - H ASP 73 lone 7 89 - 7 - 7023/4.7=1, 1803/3.6=1 HE2 LYS 80 - H ASP 73 lone 7 96 - 7 - HB2 HIS 68 - H GLU 49 lone 6 96 - 7 - 4.0/7014=1 HB3 HIS 68 - H GLU 49 lone 6 96 - 7 - 4.0/7014=1 HB2 CYS 54 - H GLU 49 lone 6 82 - 7 - 1803/2.9=2, ~1809=2, 3.0/6614=1 HE2 LYS 21 - H ASP 73 lone 6 85 - 7 - 7023/4.7=2, 2438/2.9=1 HE2 LYS 80 - H GLU 49 lone 5 90 - 6 - 3.8/6613=1, 3.8/8120=1 HE3 LYS 80 - H ASP 73 lone 4 73 - 6 - HG3 MET 42 - H ASP 73 lone 4 60 - 6 - HE3 LYS 80 - H GLU 49 lone 4 67 - 5 - 3.8/6613=1, 3.8/8120=1 HE2 LYS 21 - H GLU 49 lone 3 78 - 4 - Peak 7014 from nnoeabs.peaks (7.48, 7.83, 121.42 ppm; 3.40 A): 4 out of 8 assignments used, quality = 0.85: * H PHE 74 + H ASP 73 OK 67 100 - 67 - 4.7=39, 2452/4.0=10...(13) H PHE 74 + H GLU 49 OK 37 96 - 38 - 7020=15, 3.6/2435=4...(13) H LEU 41 + H ASP 73 OK 17 99 - 18 - 7001/4.6=3, 6533/3.6=3...(6) H HIS 68 + H ASP 73 OK 15 76 - 19 - 8583/4.0=4, 4.3/9039=4...(6) H LEU 41 - H GLU 49 lone 9 95 - 10 - 6533/2.9=1 H HIS 68 - H GLU 49 lone 6 69 - 9 - 4.3/9039=2, 8596/3.7=1 H GLN 83 - H ASP 73 lone 4 60 - 6 - H GLN 83 - H GLU 49 lone 4 54 - 7 - 7175/3.7=1, 8874/3.6=1 Peak 7015 from nnoeabs.peaks (8.62, 7.83, 121.42 ppm; 4.77 A): 3 out of 4 assignments used, quality = 0.84: * H GLU 75 + H ASP 73 OK 68 100 - 68 - 7030/4.7=25, 7035=20...(9) H GLU 75 + H GLU 49 OK 38 96 - 39 - 7035=12, 4.7/7020=10...(10) H VAL 78 + H ASP 73 OK 19 83 - 23 - 7030/4.7=6, 8744/2.9=5...(5) H VAL 78 - H GLU 49 poor 9 76 - 12 - 4.0/8947=2, 7030/7020=1...(4) Peak 7016 from nnoeabs.peaks (7.48, 7.48, 116.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 74 + H PHE 74 OK 100 100 - 100 Peak 7017 from nnoeabs.peaks (3.83, 7.48, 116.03 ppm; 4.39 A): 3 out of 7 assignments used, quality = 0.89: * HA GLN 71 + H PHE 74 OK 80 100 - 80 - 2358=27, 3.6/7018=21...(15) HA3 GLY 58 + H PHE 74 OK 35 97 - 36 - 4.8/8748=21, 2463/3.8=4...(8) HA ARG 65 + H PHE 74 OK 14 90 - 15 - 8532/3.6=3, 7033/4.7=2...(6) HA3 GLY 52 - H PHE 74 poor 10 83 - 12 - ~6661=2, 2463/3.8=1...(4) HB3 SER 86 - H PHE 74 lone 7 100 - 6 - 2463/3.8=1, 7033/4.7=1 HA THR 55 - H PHE 74 lone 7 97 - 7 - 7033/4.7=1 HB2 SER 86 - H PHE 74 lone 7 99 - 6 - 2463/3.8=1, 7033/4.7=1 Peak 7018 from nnoeabs.peaks (8.51, 7.48, 116.03 ppm; 5.39 A): 1 out of 1 assignment used, quality = 0.65: * H GLU 72 + H PHE 74 OK 65 100 - 65 - 7001=26, 3.6/2358=24...(5) Peak 7019 from nnoeabs.peaks (3.94, 7.48, 116.03 ppm; 5.34 A): 5 out of 6 assignments used, quality = 0.96: * HA GLU 72 + H PHE 74 OK 69 100 - 70 - 3.0/7018=34, 3.6/7020=28...(7) HA CYS 54 + H PHE 74 OK 49 93 - 53 - 1800/8748=18...(8) HA LYS 37 + H PHE 74 OK 39 100 - 39 - 7854=11, 4.9/1290=8...(10) HA GLU 49 + H PHE 74 OK 38 95 - 41 - 2.9/7020=16, 1586/4.7=11...(9) HA ARG 16 + H PHE 74 OK 35 97 - 36 - 2404/4.7=12, 2403/4.7=4...(8) HA LEU 17 - H PHE 74 OK 25 99 - 25 - 7854=6, 7034/4.7=4...(6) Peak 7020 from nnoeabs.peaks (7.83, 7.48, 116.03 ppm; 3.53 A): 2 out of 3 assignments used, quality = 0.82: * H ASP 73 + H PHE 74 OK 71 100 - 71 - 4.7=44, 4.0/2452=11...(13) H GLU 49 + H PHE 74 OK 38 100 - 38 - 7014=12, 2435/3.6=5...(14) H SER 86 - H PHE 74 lone 2 60 - 4 - Peak 7021 from nnoeabs.peaks (4.12, 7.48, 116.03 ppm; 4.53 A): 1 out of 5 assignments used, quality = 1.00: * HA ASP 73 + H PHE 74 OK 100 100 - 100 - 3.6=100 HB THR 30 - H PHE 74 OK 31 100 - 31 - 3.0/2453=7, 7667/4.4=5...(9) HA LEU 62 - H PHE 74 OK 28 90 - 31 - 2439=6, 2449/4.4=3...(13) HA TYR 60 - H PHE 74 OK 19 87 - 22 - 2449/4.4=4, 3.7/7027=3...(9) HA ARG 31 - H PHE 74 OK 15 99 - 15 - 3.6/7031=4, ~914=1...(6) Peak 7022 from nnoeabs.peaks (3.14, 7.48, 116.03 ppm; 3.11 A): 2 out of 2 assignments used, quality = 0.92: HB3 PHE 74 + H PHE 74 OK 77 100 - 77 - 3.8=53, 1.8/7025=17...(13) * HB2 ASP 73 + H PHE 74 OK 63 100 - 63 - 4.4=34, 1.8/2452=12...(13) Peak 7023 from nnoeabs.peaks (2.89, 7.48, 116.03 ppm; 4.16 A): 1 out of 9 assignments used, quality = 0.95: * HB3 ASP 73 + H PHE 74 OK 95 100 - 95 - 4.4=82, 1.8/7022=22...(15) HB2 HIS 68 - H PHE 74 OK 30 100 - 30 - 3.0/2289=3, 4.6/6935=3...(14) HB3 HIS 68 - H PHE 74 OK 30 100 - 30 - 3.0/2289=3, 4.6/6935=3...(14) HE2 LYS 21 - H PHE 74 OK 21 85 - 25 - 1.8/7025=7, 8948/3.8=5...(8) HB2 CYS 54 - H PHE 74 OK 18 89 - 21 - 8257/4.5=4, 3.0/7019=4...(8) HE3 LYS 37 - H PHE 74 OK 11 97 - 11 - 6.5/7854=2, 8335/8748=1 HE2 LYS 80 - H PHE 74 lone 8 96 - 9 - HG3 MET 42 - H PHE 74 lone 6 60 - 9 - 4.9/6551=2, 8848/8844=1 HE3 LYS 80 - H PHE 74 lone 5 73 - 7 - Peak 7024 from nnoeabs.peaks (4.03, 7.48, 116.03 ppm; 3.67 A): 1 out of 10 assignments used, quality = 1.00: * HA PHE 74 + H PHE 74 OK 100 100 - 100 - 3.0=100 HA THR 30 - H PHE 74 OK 34 100 - 35 - 2453=7, 2455/3.8=3...(10) HA ALA 48 - H PHE 74 OK 17 96 - 18 - 3.6/7020=8, 1578/4.7=2, 8874=1 HA ILE 33 - H PHE 74 OK 15 100 - 15 - 2465/3.8=2, 5556/4.5=2...(6) HA ALA 61 - H PHE 74 OK 15 92 - 16 - 4.8/7021=2, 8451/4.4=2...(6) HD3 PRO 11 - H PHE 74 OK 12 100 - 12 - 7038/4.7=2, 2465/3.8=1 HA ALA 79 - H PHE 74 OK 11 100 - 12 - 7038/4.7=2, 8874=1 HA2 GLY 32 - H PHE 74 lone 10 100 - 10 - 3.0/7031=2 HA ARG 63 - H PHE 74 lone 8 100 - 8 - HA3 GLY 44 - H PHE 74 lone 4 87 - 5 - Peak 7025 from nnoeabs.peaks (2.76, 7.48, 116.03 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.98: * HB2 PHE 74 + H PHE 74 OK 98 100 - 98 - 3.8=96, 1.8/7022=25...(11) HE3 LYS 21 - H PHE 74 OK 24 100 - 24 - 2455/3.0=4, 2475/3.8=3...(9) HB3 ASN 28 - H PHE 74 OK 21 97 - 21 - 2455/3.0=4, 5557/4.5=4...(8) Peak 7026 from nnoeabs.peaks (3.13, 7.48, 116.03 ppm; 3.11 A): 2 out of 3 assignments used, quality = 0.92: * HB3 PHE 74 + H PHE 74 OK 77 100 - 77 - 3.8=53, 1.8/7025=17...(13) HB2 ASP 73 + H PHE 74 OK 63 100 - 64 - 4.4=34, 1.8/2452=12...(13) HB3 HIS 3 - H PHE 74 lone 1 57 - 1 - Peak 7027 from nnoeabs.peaks (7.15, 7.48, 116.03 ppm; 3.67 A): 4 out of 5 assignments used, quality = 0.92: * QD PHE 74 + H PHE 74 OK 82 100 - 82 - 4.5=56, 2.4/7025=21...(12) HZ PHE 74 + H PHE 74 OK 36 100 - 36 - 8.1=9, 5.8/7025=8...(11) QD TYR 60 + H PHE 74 OK 15 76 - 19 - 8736/3.6=3, 8738/4.4=3...(8) H ARG 25 + H PHE 74 OK 14 98 - 14 - 2468/3.8=2, 2457/3.0=2...(4) HD2 HIS 23 - H PHE 74 lone 7 97 - 6 - Peak 7030 from nnoeabs.peaks (8.62, 7.48, 116.03 ppm; 3.55 A): 2 out of 2 assignments used, quality = 0.78: * H GLU 75 + H PHE 74 OK 74 100 - 74 - 4.7=45, 7040/3.8=12...(13) H VAL 78 + H PHE 74 OK 17 83 - 21 - 4.0/8844=4, 2460/3.0=4...(8) Peak 7031 from nnoeabs.peaks (8.71, 7.48, 116.03 ppm; 5.81 A): 4 out of 4 assignments used, quality = 0.84: * H MET 76 + H PHE 74 OK 63 100 - 63 - 4.6/7030=33, 7054=16...(7) H LYS 21 + H PHE 74 OK 34 90 - 37 - 7049/4.7=9, 7054=8...(8) H GLY 32 + H PHE 74 OK 25 98 - 25 - 2440/3.6=8, 7049/4.7=3...(6) H ARG 16 + H PHE 74 OK 15 76 - 19 - 7049/4.7=6, 3.0/7019=5 Peak 7032 from nnoeabs.peaks (8.62, 8.62, 119.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + H GLU 75 OK 100 100 - 100 Peak 7033 from nnoeabs.peaks (3.83, 8.62, 119.55 ppm; 5.10 A): 3 out of 7 assignments used, quality = 0.79: * HA GLN 71 + H GLU 75 OK 69 100 - 69 - 2359/4.6=21, 2360/4.6=20...(12) HA3 GLY 58 + H GLU 75 OK 25 97 - 26 - 7017/4.7=6, 2463/4.6=5...(8) HA ARG 65 + H GLU 75 OK 11 90 - 12 - 7017/4.7=3, 2463/4.6=2 HA THR 55 - H GLU 75 lone 8 97 - 8 - 7017/4.7=1, 2463/4.6=1 HA3 GLY 52 - H GLU 75 lone 8 83 - 9 - 7906/7871=2, 7017/4.7=2...(4) HB3 SER 86 - H GLU 75 lone 7 100 - 7 - 7017/4.7=1, 2463/4.6=1 HB2 SER 86 - H GLU 75 lone 7 99 - 7 - 7017/4.7=1, 2463/4.6=1 Peak 7034 from nnoeabs.peaks (3.94, 8.62, 119.55 ppm; 3.79 A): 6 out of 6 assignments used, quality = 0.82: HA ARG 16 + H GLU 75 OK 40 97 - 42 - 2404=13, 8715/5.0=5...(11) * HA GLU 72 + H GLU 75 OK 33 100 - 33 - 2404=12, 3.6/7015=9...(8) HA LYS 37 + H GLU 75 OK 23 100 - 23 - 7854/4.7=3, 3.0/8770=2...(10) HA LEU 17 + H GLU 75 OK 18 99 - 18 - 7350/4.6=3, 8771/5.0=2...(6) HA CYS 54 + H GLU 75 OK 17 93 - 18 - 8256/4.5=6, 7019/4.7=2...(6) HA GLU 49 + H GLU 75 OK 16 95 - 17 - 2.9/7015=6, 7019/4.7=2...(6) Peak 7035 from nnoeabs.peaks (7.83, 8.62, 119.55 ppm; 5.51 A): 2 out of 3 assignments used, quality = 0.88: * H ASP 73 + H GLU 75 OK 77 100 - 77 - 4.7/7030=31, 7015=25...(9) H GLU 49 + H GLU 75 OK 46 100 - 46 - 7015=14, 7020/4.7=13...(12) H SER 86 - H GLU 75 lone 5 60 - 8 - 4.0/7033=2, 4.0/7033=2 Peak 7037 from nnoeabs.peaks (7.48, 8.62, 119.55 ppm; 3.47 A): 3 out of 4 assignments used, quality = 0.80: * H PHE 74 + H GLU 75 OK 71 100 - 71 - 4.7=41, 3.8/7040=11...(13) H LEU 41 + H GLU 75 OK 22 99 - 22 - 6536/3.0=3, 4.0/7046=2...(10) H HIS 68 + H GLU 75 OK 12 76 - 16 - 8583/4.6=4, 4.3/8777=3...(5) H GLN 83 - H GLU 75 lone 4 60 - 7 - Peak 7038 from nnoeabs.peaks (4.03, 8.62, 119.55 ppm; 4.47 A): 1 out of 10 assignments used, quality = 1.00: * HA PHE 74 + H GLU 75 OK 100 100 - 100 - 3.6=100 HD3 PRO 11 - H GLU 75 OK 44 100 - 44 - 1.8/7044=6, 30/3.0=6...(17) HA ALA 79 - H GLU 75 OK 42 100 - 43 - 3.0/7105=10, ~8769=8...(10) HA THR 30 - H GLU 75 OK 33 100 - 34 - 2460=8, 2453/4.7=4...(10) HA ILE 33 - H GLU 75 OK 26 100 - 27 - ~8769=3, 4.2/8776=3...(10) HA ALA 48 - H GLU 75 OK 18 96 - 19 - 3.6/7035=8, 8874/4.7=2 HA2 GLY 32 - H GLU 75 OK 16 100 - 15 - 3.0/7049=3, 988/4.6=3...(6) HA ALA 61 - H GLU 75 OK 15 92 - 16 - 8451/4.6=3, 4.8/8744=2...(6) HA ARG 63 - H GLU 75 OK 11 100 - 11 - HA3 GLY 44 - H GLU 75 lone 7 87 - 8 - 988/4.6=2 Peak 7039 from nnoeabs.peaks (2.76, 8.62, 119.55 ppm; 4.31 A): 3 out of 3 assignments used, quality = 0.95: * HB2 PHE 74 + H GLU 75 OK 91 100 - 91 - 4.6=80, 1.8/7040=26...(10) HE3 LYS 21 + H GLU 75 OK 26 100 - 26 - 2455/3.6=5, 7025/4.7=4...(9) HB3 ASN 28 + H GLU 75 OK 20 97 - 21 - 5557/4.5=5, 2455/3.6=4...(6) Peak 7040 from nnoeabs.peaks (3.13, 8.62, 119.55 ppm; 3.85 A): 2 out of 3 assignments used, quality = 0.90: * HB3 PHE 74 + H GLU 75 OK 78 100 - 78 - 4.6=57, 1.8/7039=21...(9) HB2 ASP 73 + H GLU 75 OK 53 100 - 53 - 4.4/7030=17, 2480=11...(9) HB3 HIS 3 - H GLU 75 lone 1 57 - 1 - Peak 7044 from nnoeabs.peaks (3.73, 8.62, 119.55 ppm; 3.53 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 75 + H GLU 75 OK 100 100 - 100 - 3.0=100 HA ILE 19 - H GLU 75 OK 32 97 - 33 - 4.0/2491=4, 3.0/7045=3...(16) HD2 PRO 11 - H GLU 75 OK 29 97 - 30 - 1.8/7038=3, 2.3/7047=3...(14) HA VAL 81 - H GLU 75 OK 16 99 - 16 - 7378/4.5=1, 8768/3.6=1 HA ALA 39 - H GLU 75 OK 10 73 - 14 - 7917/4.7=1, ~1338=1...(5) HA LEU 35 - H GLU 75 poor 10 65 - 15 - 3.8/8777=4, 1074/4.0=2 HA ARG 36 - H GLU 75 lone 8 85 - 9 - 3.6/8770=2 HA2 GLY 58 - H GLU 75 lone 6 71 - 9 - 1.8/7033=3 Peak 7045 from nnoeabs.peaks (1.97, 8.62, 119.55 ppm; 3.29 A): 2 out of 16 assignments used, quality = 0.94: * HB2 GLU 75 + H GLU 75 OK 81 100 - 81 - 4.0=55, 3.0/7048=19...(12) HG2 GLU 75 + H GLU 75 OK 68 99 - 69 - 5.0=29, 1.8/7048=26...(9) HG12 ILE 19 - H GLU 75 OK 29 97 - 30 - 2491=5, 2483/3.0=3...(13) HB ILE 19 - H GLU 75 OK 29 98 - 29 - 336/3.0=4, 3.0/2491=4...(10) HG3 PRO 11 - H GLU 75 OK 16 73 - 22 - 2.3/7044=4, 2.3/7038=3...(9) HB2 LYS 21 - H GLU 75 OK 14 98 - 14 - 4.0/7049=4, 443/4.6=3...(4) HB2 LEU 20 - H GLU 75 poor 9 73 - 12 - 4.4/7049=3, 394/4.6=2, ~7420=1 HB3 ARG 63 - H GLU 75 lone 4 100 - 4 - HB2 ARG 63 - H GLU 75 lone 4 99 - 4 - HB2 GLU 13 - H GLU 75 lone 4 99 - 4 - HB3 LYS 80 - H GLU 75 lone 3 63 - 5 - 4.0/7117=2 HG2 GLU 13 - H GLU 75 lone 3 100 - 3 - HB2 GLU 14 - H GLU 75 lone 3 85 - 3 - HB2 ARG 65 - H GLU 75 lone 3 81 - 3 - 3.0/7033=1 HG3 PRO 43 - H GLU 75 lone 2 89 - 3 - HB3 HIS 4 - H GLU 75 lone 1 100 - 1 - Peak 7046 from nnoeabs.peaks (2.11, 8.62, 119.55 ppm; 3.45 A): 3 out of 10 assignments used, quality = 0.93: * HB3 GLU 75 + H GLU 75 OK 85 100 - 85 - 4.0=63, 3.0/7048=21...(11) HB ILE 38 + H GLU 75 OK 38 99 - 39 - 3.2/7871=14, ~8779=6...(10) HB2 LEU 41 + H GLU 75 OK 24 100 - 24 - 4.0/7037=4, 3.1/8776=3...(10) QE MET 27 - H GLU 75 OK 17 89 - 20 - 7565/4.5=4, 7559/3.0=3...(5) HG2 ARG 16 - H GLU 75 OK 14 71 - 20 - 4.0/2404=6, 2499=3...(9) HB3 MET 82 - H GLU 75 OK 12 97 - 12 - 2484/3.0=2, 2509/5.0=1...(6) HB2 MET 27 - H GLU 75 OK 11 93 - 12 - 2.8/7048=3, 2484/3.0=2...(4) HB2 MET 82 - H GLU 75 lone 7 76 - 9 - 2484/3.0=1, ~2484=1 HB3 MET 59 - H GLU 75 lone 5 63 - 9 - 3.0/7048=2, 1921/5.0=1, ~2486=1 HB3 GLU 13 - H GLU 75 lone 4 68 - 5 - Peak 7047 from nnoeabs.peaks (1.96, 8.62, 119.55 ppm; 3.29 A): 2 out of 17 assignments used, quality = 0.94: HB2 GLU 75 + H GLU 75 OK 80 99 - 81 - 4.0=55, 3.0/7048=19...(12) * HG2 GLU 75 + H GLU 75 OK 69 100 - 69 - 5.0=29, 1.8/7048=26...(9) HG12 ILE 19 - H GLU 75 OK 26 87 - 30 - 2491=5, 2483/3.0=3...(13) HB ILE 19 - H GLU 75 OK 25 89 - 29 - 3.0/2491=4, 336/3.0=4...(10) HG3 PRO 11 - H GLU 75 OK 21 90 - 23 - 2.3/7044=4, 70/3.0=3...(9) HB2 LYS 21 - H GLU 75 OK 12 89 - 14 - 4.0/7049=4, 443/4.6=3...(4) HB3 LYS 80 - H GLU 75 lone 5 83 - 6 - 4.0/7117=2 HB3 ARG 63 - H GLU 75 lone 4 95 - 4 - QE MET 59 - H GLU 75 lone 4 63 - 6 - 3.4/7048=2 HB2 ARG 63 - H GLU 75 lone 4 93 - 4 - HB2 GLU 13 - H GLU 75 lone 4 92 - 4 - HG2 GLU 13 - H GLU 75 lone 3 100 - 3 - HB2 ARG 65 - H GLU 75 lone 3 95 - 3 - 3.0/7033=1 HG3 PRO 43 - H GLU 75 lone 3 98 - 3 - HB VAL 69 - H GLU 75 lone 3 78 - 3 - HB2 GLU 14 - H GLU 75 lone 2 65 - 3 - HB3 HIS 4 - H GLU 75 lone 1 96 - 1 - Peak 7048 from nnoeabs.peaks (2.57, 8.62, 119.55 ppm; 3.33 A): 1 out of 4 assignments used, quality = 0.70: * HG3 GLU 75 + H GLU 75 OK 70 100 - 70 - 5.0=30, 1.8/8774=18...(10) HG3 MET 59 - H GLU 75 poor 8 76 - 11 - 2486/3.0=3, 2504/4.0=2...(5) HG3 MET 27 - H GLU 75 poor 8 57 - 14 - 2486/3.0=2, 7061/4.6=2...(6) HB3 ASN 34 - H GLU 75 lone 7 87 - 8 - 2486/3.0=2, 2504/4.0=1 Peak 7049 from nnoeabs.peaks (8.71, 8.62, 119.55 ppm; 3.50 A): 3 out of 4 assignments used, quality = 0.79: * H MET 76 + H GLU 75 OK 67 100 - 67 - 4.6=43, 5.0/7048=11...(8) H LYS 21 + H GLU 75 OK 24 90 - 26 - 7056=9, 2487/3.0=4...(8) H ARG 16 + H GLU 75 OK 16 76 - 21 - 3.0/2404=8, 2487/3.0=4...(6) H GLY 32 - H GLU 75 lone 10 98 - 10 - 2487/3.0=2, 7031/4.7=2 Peak 7051 from nnoeabs.peaks (8.71, 8.71, 120.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H MET 76 + H MET 76 OK 100 100 - 100 H LYS 21 + H LYS 21 OK 70 70 - 100 Peak 7052 from nnoeabs.peaks (3.94, 8.71, 120.32 ppm; 4.11 A): 6 out of 12 assignments used, quality = 0.92: HA ARG 16 + H MET 76 OK 48 97 - 50 - 2404/4.6=8, 184=7...(14) HA LEU 17 + H LYS 21 OK 37 80 - 47 - 3.9/7349=13, 7350=9...(10) HA LYS 37 + H LYS 21 OK 36 83 - 43 - 7350=7, 7446/4.7=6...(15) HA LEU 17 + H MET 76 OK 33 99 - 33 - 7350=6, 3.0/6103=5...(11) * HA GLU 72 + H MET 76 OK 24 100 - 24 - 2404/4.6=7, 8715/5.0=3...(7) HA LYS 37 + H MET 76 OK 23 100 - 23 - 7350=4, 7034/4.6=3...(6) HA ARG 16 - H LYS 21 OK 19 79 - 24 - 6154/4.6=5, 7446/4.7=4...(7) HA CYS 54 - H LYS 21 OK 15 73 - 20 - 1798/4.6=3, 7446/4.7=3...(7) HA GLU 49 - H MET 76 OK 15 95 - 16 - 7034/4.6=2, 8772/5.0=2...(5) HA GLU 49 - H LYS 21 OK 13 75 - 17 - 8122/4.4=4, 1593/4.6=4...(4) HA CYS 54 - H MET 76 OK 12 93 - 13 - 7034/4.6=2, 8263/4.1=2...(4) HA GLU 72 - H LYS 21 OK 10 84 - 12 - 6154/4.6=2, 7446/4.7=1...(4) Peak 7053 from nnoeabs.peaks (4.12, 8.71, 120.32 ppm; 3.76 A): 7 out of 10 assignments used, quality = 0.82: HA ARG 31 + H MET 76 OK 31 99 - 31 - 933=9, 2530/4.0=5...(10) * HA ASP 73 + H MET 76 OK 29 100 - 30 - 2440=12, 8744/4.6=6...(6) HA LEU 62 + H MET 76 OK 26 90 - 29 - 2440=10, 8737/4.6=4...(7) HA TYR 60 + H MET 76 OK 23 87 - 27 - 3.0/7068=6, 7071/4.6=5...(9) HA ARG 31 + H LYS 21 OK 18 82 - 22 - 933=6, 3.9/960=3...(8) HB THR 30 + H MET 76 OK 13 100 - 13 - 4.7/6376=3, 7071/4.6=3...(5) HA ASP 73 + H LYS 21 OK 10 84 - 12 - 2440=4, 3.6/7031=3 HA LEU 62 - H LYS 21 poor 10 70 - 13 - 2440=4, 8466/4.6=1 HB THR 30 - H LYS 21 lone 6 84 - 7 - 4.7/6376=2 HA TYR 60 - H LYS 21 lone 4 67 - 6 - 3.0/7068=1 Peak 7054 from nnoeabs.peaks (7.48, 8.71, 120.32 ppm; 5.76 A): 7 out of 8 assignments used, quality = 0.92: * H PHE 74 + H MET 76 OK 65 100 - 65 - 7030/4.6=33, 7031=22...(7) H LEU 41 + H MET 76 OK 33 99 - 33 - 7037/4.6=8, 6536/3.6=8...(6) H PHE 74 + H LYS 21 OK 33 84 - 39 - 7031=12, 4.7/7049=8...(8) H LEU 41 + H LYS 21 OK 26 82 - 32 - 6534/3.0=7, 7963/4.7=5...(10) H HIS 68 + H MET 76 OK 13 76 - 17 - 7037/4.6=5, 4.3/7456=1...(4) H HIS 68 + H LYS 21 OK 13 57 - 22 - 4.3/7456=4, 6924/3.6=4...(6) H GLN 83 + H MET 76 OK 12 60 - 20 - 8927/3.0=7, 8928/3.6=2...(5) H GLN 83 - H LYS 21 poor 5 44 - 11 - 4.6/6178=2, 7185/4.6=1 Peak 7055 from nnoeabs.peaks (4.03, 8.71, 120.32 ppm; 4.10 A): 14 out of 20 assignments used, quality = 0.95: * HA PHE 74 + H MET 76 OK 36 100 - 36 - 3.6/7049=18, 3.0/7031=8...(4) HA ALA 79 + H MET 76 OK 33 100 - 33 - ~7102=6, ~2618=5...(11) HD3 PRO 11 + H MET 76 OK 31 100 - 31 - 3.0/7250=7, 30/3.6=5...(10) HA THR 30 + H MET 76 OK 21 100 - 21 - 2461/4.6=6, 3.6/6376=4...(5) HA2 GLY 32 + H MET 76 OK 20 100 - 20 - 988=4, 3.5/6390=4...(6) HA ILE 33 + H MET 76 OK 19 100 - 19 - 3.0/6390=4, 7719/5.0=2...(6) HA2 GLY 32 + H LYS 21 OK 18 83 - 22 - 1.8/992=5, 988=5...(6) HA PHE 74 + H LYS 21 OK 16 84 - 19 - 3.6/7049=6, 3.0/7031=4...(5) HA ALA 61 + H MET 76 OK 13 92 - 15 - 4.8/2440=4, 7072/4.6=2 HA3 GLY 44 + H MET 76 OK 12 87 - 14 - 3.0/7068=4, 988=3...(4) HA ILE 33 + H LYS 21 OK 11 83 - 13 - 3.0/6390=5, 4.9/992=3, 4.9/988=2 HA THR 30 + H LYS 21 OK 11 83 - 13 - 3.6/6376=3, ~439=1, 3.0/7053=1 HD3 PRO 11 + H LYS 21 OK 11 84 - 13 - 3.0/7250=3, 3.0/7249=1 HA ARG 63 + H MET 76 OK 10 100 - 10 - 2042/4.0=2, 7072/4.6=1 HA ALA 61 - H LYS 21 poor 9 72 - 13 - 8430/4.6=2, 4.8/2440=2...(4) HA ALA 48 - H LYS 21 poor 9 76 - 11 - 1579/4.6=2, 2.1/6181=1...(4) HA ARG 63 - H LYS 21 lone 8 84 - 10 - 2041/4.0=2, 2039/4.0=1 HA ALA 48 - H MET 76 lone 8 96 - 8 - 7038/4.6=1 HA ALA 79 - H LYS 21 lone 6 83 - 7 - 1579/4.6=1 HA3 GLY 44 - H LYS 21 lone 6 67 - 8 - 988=2, 3.0/7068=1 Peak 7056 from nnoeabs.peaks (8.62, 8.71, 120.32 ppm; 3.46 A): 3 out of 4 assignments used, quality = 0.82: * H GLU 75 + H MET 76 OK 65 100 - 65 - 4.6=41, 7048/5.0=11...(8) H VAL 78 + H MET 76 OK 36 83 - 43 - 7073/4.6=10, 7089=10...(9) H GLU 75 + H LYS 21 OK 22 84 - 27 - 7049=10, 3.0/2487=4...(7) H VAL 78 - H LYS 21 lone 6 63 - 9 - 4.6/7075=3, 7089=2 Peak 7057 from nnoeabs.peaks (3.73, 8.71, 120.32 ppm; 4.18 A): 1 out of 16 assignments used, quality = 1.00: * HA GLU 75 + H MET 76 OK 100 100 - 100 - 3.6=100 HA ILE 19 - H MET 76 OK 44 97 - 46 - 3.6/6171=8, 3.0/6152=7...(16) HA ILE 19 - H LYS 21 OK 44 77 - 57 - 3.6/6171=16, 4.6/309=12...(13) HA GLU 75 - H LYS 21 OK 34 84 - 41 - 2487=9, 3.0/7049=8...(13) HD2 PRO 11 - H MET 76 OK 33 97 - 35 - 3.0/7250=7, 1.8/7055=4...(11) HA VAL 81 - H MET 76 OK 24 99 - 24 - 7074/4.6=4, ~7139=3...(11) HA ALA 39 - H MET 76 OK 14 73 - 20 - 2.1/7925=4, 2.9/6195=2...(5) HA LEU 35 - H LYS 21 OK 14 48 - 30 - 7778/4.7=6, 3.8/7456=5...(9) HA ALA 39 - H LYS 21 OK 14 55 - 26 - 7420/4.7=9, 2.1/7925=5...(6) HA ARG 36 - H LYS 21 OK 13 65 - 20 - 7816/4.7=6, 7816/7349=4...(5) HD2 PRO 11 - H LYS 21 OK 12 77 - 16 - 3.0/7250=4, 3.0/7249=1 HA VAL 81 - H LYS 21 OK 11 81 - 14 - 332/4.6=3, 6159/4.6=2, 7372=1 HA ARG 36 - H MET 76 poor 9 85 - 11 - 7074/4.6=2, 7816/7349=1 HA LEU 35 - H MET 76 poor 9 65 - 14 - 1074/4.1=2, 3.8/7456=2...(4) HA2 GLY 58 - H MET 76 lone 6 71 - 9 - 7074/4.6=2, 8365/4.1=1 HA2 GLY 58 - H LYS 21 lone 3 53 - 5 - 7420/4.7=1 Peak 7058 from nnoeabs.peaks (1.97, 8.71, 120.32 ppm; 3.18 A): 4 out of 32 assignments used, quality = 0.95: * HB2 GLU 75 + H MET 76 OK 61 100 - 61 - 4.1=46, 3.0/7061=11...(4) HB2 LYS 21 + H LYS 21 OK 59 80 - 74 - 4.0=49, 1.8/455=11...(16) HG2 GLU 75 + H MET 76 OK 51 99 - 52 - 5.0=26, 1.8/7061=15...(5) HB2 LEU 20 + H LYS 21 OK 33 55 - 61 - 4.4=37, 4.0/6171=8...(10) HB2 LYS 21 - H MET 76 OK 30 98 - 31 - 443=6, 1.8/455=5...(10) HB ILE 19 - H LYS 21 OK 25 80 - 32 - 4.5/6171=7, 3.8/6152=5...(12) HB ILE 19 - H MET 76 OK 23 98 - 23 - 336/3.6=4, 4.5/6171=3...(9) HG12 ILE 19 - H LYS 21 OK 20 79 - 26 - 4.8/6152=4, 145/3.6=2...(11) HG12 ILE 19 - H MET 76 OK 19 97 - 20 - 4.8/6152=3, 2483/3.6=2...(8) HB2 GLU 75 - H LYS 21 OK 19 84 - 23 - 4.0/7049=3, 3.0/2487=3...(7) HB2 LEU 20 - H MET 76 OK 17 73 - 23 - 4.0/6171=4, 3.0/382=3...(6) HG2 GLU 75 - H LYS 21 OK 15 80 - 18 - 1.8/7061=4, 4.1/2487=2...(6) HB3 LYS 80 - H MET 76 OK 14 63 - 22 - 3.0/2520=3, ~2636=3...(9) HG3 PRO 11 - H MET 76 OK 12 73 - 17 - 2.3/7250=4, 2.3/7055=2...(6) HB2 GLU 14 - H MET 76 OK 10 85 - 12 - 3.0/7065=2, 3.0/7065=2...(5) HB2 GLU 14 - H LYS 21 poor 8 65 - 12 - 145/3.6=1, 358/4.6=1, 3.0/6179=1 HB3 ARG 63 - H LYS 21 lone 8 83 - 9 - 457/4.0=1, 430/3.0=1 HB2 ARG 63 - H LYS 21 lone 7 82 - 9 - 457/4.0=1, 430/3.0=1 HB2 GLU 13 - H MET 76 lone 6 99 - 6 - 3.0/103=1, 4.4/6066=1 HB3 ARG 63 - H MET 76 lone 5 100 - 5 - HB2 ARG 63 - H MET 76 lone 5 99 - 5 - HG2 GLU 13 - H MET 76 lone 4 100 - 4 - 4.1/103=1 HG3 PRO 11 - H LYS 21 lone 4 55 - 7 - 2.3/7250=2 HB2 GLU 13 - H LYS 21 lone 4 81 - 5 - HG2 GLU 13 - H LYS 21 lone 4 83 - 4 - HG3 PRO 43 - H MET 76 lone 2 89 - 3 - HB2 ARG 65 - H MET 76 lone 2 81 - 2 - HB2 ARG 65 - H LYS 21 lone 2 61 - 3 - 4.3/6178=1 HG3 PRO 43 - H LYS 21 lone 1 69 - 2 - HB3 LYS 80 - H LYS 21 lone 1 46 - 2 - HB3 HIS 4 - H LYS 21 lone 1 83 - 1 - HB3 HIS 4 - H MET 76 lone 1 100 - 1 - Peak 7059 from nnoeabs.peaks (2.11, 8.71, 120.32 ppm; 3.91 A): 2 out of 20 assignments used, quality = 0.95: * HB3 GLU 75 + H MET 76 OK 92 100 - 92 - 4.1=86, 3.0/7061=17...(5) HB ILE 38 + H LYS 21 OK 44 82 - 54 - 7421/4.7=8, 1295/3.0=7...(21) HB ILE 38 - H MET 76 OK 28 99 - 29 - 2484/3.6=5, 7046/4.6=4...(10) HB3 GLU 75 - H LYS 21 OK 25 84 - 29 - 4.0/7049=5, 3.0/2487=5...(9) HB2 MET 27 - H MET 76 OK 25 93 - 26 - 2.8/7066=6, 2.8/7066=6...(11) QE MET 27 - H MET 76 OK 24 89 - 28 - 3.3/7066=5, 3.3/7066=5...(10) HB2 LEU 41 - H LYS 21 OK 20 84 - 23 - 1388/3.0=4, ~1397=2...(10) HG2 ARG 16 - H MET 76 OK 19 71 - 26 - 3.0/206=4, 4.0/7052=4...(10) HB2 LEU 41 - H MET 76 OK 18 100 - 18 - 2484/3.6=3, 7046/4.6=2...(6) HB3 MET 59 - H MET 76 OK 13 63 - 20 - 4.6/7068=4, 3.0/7061=3...(6) HB3 MET 82 - H MET 76 OK 11 97 - 12 - 2484/3.6=2, 2509/5.0=2...(6) QE MET 27 - H LYS 21 poor 8 69 - 11 - 7421/4.7=2, 7566/4.6=2 HB3 GLU 13 - H MET 76 lone 7 68 - 10 - 3.0/103=2, 4.4/6066=2 HB2 MET 82 - H MET 76 lone 7 76 - 9 - 2484/3.6=1, 2761/4.1=1...(4) HB2 MET 27 - H LYS 21 lone 5 73 - 7 - HB3 MET 82 - H LYS 21 lone 3 79 - 4 - HG2 ARG 16 - H LYS 21 lone 3 53 - 5 - 4.0/7052=1 HB3 GLU 13 - H LYS 21 lone 2 50 - 5 - 7421/4.7=1 HB3 MET 59 - H LYS 21 lone 2 46 - 5 - 1915/3.6=1 HB2 MET 82 - H LYS 21 lone 2 57 - 4 - Peak 7060 from nnoeabs.peaks (1.96, 8.71, 120.32 ppm; 3.31 A): 4 out of 34 assignments used, quality = 0.95: HB2 GLU 75 + H MET 76 OK 66 99 - 67 - 4.1=52, 3.0/7061=12...(4) * HG2 GLU 75 + H MET 76 OK 56 100 - 56 - 5.0=29, 1.8/7061=16...(5) HB2 LYS 21 + H LYS 21 OK 53 69 - 78 - 4.0=55, 1.8/455=12...(16) HB2 LYS 21 + H MET 76 OK 29 89 - 33 - 443=6, 1.8/455=6...(11) HB ILE 19 - H LYS 21 OK 22 69 - 32 - 4.5/6171=8, 3.8/6152=5...(12) HB ILE 19 - H MET 76 OK 21 89 - 24 - 4.5/6171=4, 3.8/6152=4...(10) HB3 LYS 80 - H MET 76 OK 21 83 - 26 - 3.0/2520=4, 2648/3.0=3...(11) HB2 GLU 75 - H LYS 21 OK 19 80 - 23 - 4.0/7049=4, 3.0/2487=3...(7) HG12 ILE 19 - H MET 76 OK 18 87 - 21 - 4.8/6152=3, 2491/4.6=3...(8) HG3 PRO 11 - H MET 76 OK 17 90 - 19 - 2.3/7250=4, 70/3.6=3...(7) HG12 ILE 19 - H LYS 21 OK 17 67 - 26 - 4.8/6152=5, 4.0/7372=2...(11) HG2 GLU 75 - H LYS 21 OK 16 84 - 20 - 1.8/7061=4, 4.1/2487=3...(6) HB2 GLU 14 - H MET 76 poor 8 65 - 12 - 3.0/7065=2, 3.0/7065=2...(5) HB3 ARG 63 - H LYS 21 lone 7 75 - 9 - 457/4.0=1, 430/3.0=1 HB2 ARG 63 - H LYS 21 lone 7 73 - 9 - 457/4.0=1, 430/3.0=1 QE MET 59 - H MET 76 lone 6 63 - 10 - 3.4/7061=2, 3.4/7066=2 HB2 GLU 13 - H MET 76 lone 6 92 - 6 - 3.0/103=2, 4.4/6066=1 HG3 PRO 11 - H LYS 21 lone 6 70 - 8 - 2.3/7250=2 HB2 GLU 14 - H LYS 21 poor 6 48 - 12 - 3.0/6179=1, 358/4.6=1 HB3 ARG 63 - H MET 76 lone 5 95 - 5 - HG2 GLU 13 - H MET 76 lone 5 100 - 5 - 4.1/103=1 HB2 ARG 63 - H MET 76 lone 5 93 - 5 - HG2 GLU 13 - H LYS 21 lone 4 83 - 4 - 7265/3.6=1 HG3 PRO 43 - H MET 76 lone 3 98 - 3 - HB2 GLU 13 - H LYS 21 lone 3 72 - 5 - HB VAL 69 - H MET 76 lone 3 78 - 4 - HB2 ARG 65 - H MET 76 lone 3 95 - 3 - HB2 ARG 65 - H LYS 21 lone 3 75 - 3 - 4.3/6178=1 HB VAL 69 - H LYS 21 lone 2 59 - 4 - 3.0/6175=1 HB3 LYS 80 - H LYS 21 lone 2 63 - 3 - HG3 PRO 43 - H LYS 21 lone 1 80 - 2 - QE MET 59 - H LYS 21 lone 1 46 - 2 - HB3 HIS 4 - H LYS 21 lone 1 76 - 1 - HB3 HIS 4 - H MET 76 lone 1 96 - 1 - Peak 7061 from nnoeabs.peaks (2.57, 8.71, 120.32 ppm; 3.59 A): 4 out of 8 assignments used, quality = 0.78: * HG3 GLU 75 + H MET 76 OK 64 100 - 64 - 5.0=37, 2486/3.6=15...(7) HG3 MET 27 + H MET 76 OK 17 57 - 30 - 1.8/2556=5, 2556=3...(16) HG3 GLU 75 + H LYS 21 OK 16 84 - 19 - 4.1/2487=3, 5.0/7049=3...(7) HG3 MET 59 + H MET 76 OK 13 76 - 17 - 1.8/2556=3, 2486/3.6=3...(7) HB3 ASN 34 - H MET 76 lone 7 87 - 8 - 2486/3.6=2, 7048/4.6=1...(4) HG3 MET 27 - H LYS 21 lone 2 42 - 5 - HG3 MET 59 - H LYS 21 lone 2 57 - 3 - HB3 ASN 34 - H LYS 21 lone 1 67 - 2 - Peak 7062 from nnoeabs.peaks (4.07, 8.71, 120.32 ppm; 3.54 A): 1 out of 8 assignments used, quality = 1.00: * HA MET 76 + H MET 76 OK 100 100 - 100 - 3.0=100 HA LYS 80 - H MET 76 OK 33 87 - 38 - 2520=8, 7076/4.6=4...(17) HA MET 76 - H LYS 21 OK 29 84 - 35 - 2520=7, 3.6/7075=4...(11) HB3 SER 24 - H LYS 21 OK 23 76 - 30 - ~8975=11, 441/3.0=6...(6) HB3 SER 24 - H MET 76 OK 12 96 - 12 - 2532/4.0=1, 2541/4.0=1...(5) HA3 GLY 47 - H MET 76 lone 8 87 - 9 - HA3 GLY 47 - H LYS 21 lone 4 67 - 6 - 8096/4.4=1 HA LYS 80 - H LYS 21 lone 4 67 - 6 - Peak 7063 from nnoeabs.peaks (1.72, 8.71, 120.32 ppm; 3.28 A): 9 out of 20 assignments used, quality = 0.94: * HB2 MET 76 + H MET 76 OK 74 100 - 74 - 4.0=57, 3.0/2548=10...(9) HB ILE 22 + H LYS 21 OK 24 73 - 32 - 4.0/6201=9, 545/3.0=5...(12) HB2 MET 76 + H LYS 21 OK 23 84 - 27 - 2531=4, 3.0/2548=3...(12) HG2 ARG 31 + H MET 76 OK 21 98 - 22 - 3.9/7053=3, 960=2...(11) HD3 LYS 80 + H MET 76 OK 21 89 - 24 - 2692/3.0=3, ~2681=2...(11) HB ILE 22 + H MET 76 OK 14 93 - 15 - 4.0/6201=4, 543/3.6=2 HG2 ARG 31 + H LYS 21 OK 14 80 - 17 - 3.9/933=2, 960=2...(7) HB3 LEU 62 + H MET 76 OK 11 78 - 13 - 3.0/2440=4, 2542/4.0=1...(5) HB2 LEU 62 + H MET 76 OK 10 76 - 13 - 3.0/2440=4, 2542/4.0=1...(5) HB2 MET 42 - H MET 76 lone 10 100 - 10 - 3.0/7065=2, 2522/3.0=1 HB3 LEU 41 - H LYS 21 poor 6 50 - 12 - ~1388=2, 1397/3.0=2...(7) HB3 LEU 41 - H MET 76 lone 5 68 - 7 - 4.0/7054=1, 1.8/7059=1 HG3 ARG 63 - H MET 76 lone 5 83 - 6 - HB3 LEU 62 - H LYS 21 lone 5 59 - 8 - 3.0/2440=2, 6212/4.6=2 HB2 LEU 62 - H LYS 21 lone 4 57 - 8 - 3.0/2440=2, 6212/4.6=2 HG3 ARG 63 - H LYS 21 lone 4 63 - 6 - HB2 LYS 26 - H MET 76 lone 3 65 - 4 - HB2 MET 42 - H LYS 21 lone 2 83 - 3 - HD3 LYS 80 - H LYS 21 lone 2 69 - 3 - HB2 LYS 26 - H LYS 21 lone 1 48 - 1 - Peak 7064 from nnoeabs.peaks (1.63, 8.71, 120.32 ppm; 3.22 A): 4 out of 22 assignments used, quality = 0.96: * HB3 MET 76 + H MET 76 OK 74 100 - 74 - 4.0=54, 1.8/7063=10...(9) HD2 LYS 21 + H LYS 21 OK 51 84 - 61 - 6.1=15, 3.6/443=9...(21) HD3 LYS 21 + H LYS 21 OK 51 84 - 61 - 6.1=15, 3.6/443=9...(21) HG12 ILE 38 + H LYS 21 OK 34 80 - 43 - ~7458=5, ~1327=4...(22) HG LEU 20 - H LYS 21 OK 29 81 - 35 - 2.1/6184=7, 5.3/6171=5...(12) HD2 LYS 21 - H MET 76 OK 26 100 - 27 - 3.0/466=4, 3.6/455=4...(9) HD3 LYS 21 - H MET 76 OK 26 100 - 27 - 3.0/466=4, 3.6/455=4...(9) HB3 MET 76 - H LYS 21 OK 24 84 - 29 - 1.8/2531=4, 3.0/2548=3...(11) HG LEU 20 - H MET 76 OK 23 99 - 23 - 3.0/394=3, 3.0/403=3...(8) HG3 ARG 31 - H MET 76 OK 21 99 - 22 - 3.9/7053=3, 1.8/7063=3...(11) HB2 LYS 51 - H LYS 21 OK 17 81 - 22 - 1665/4.6=3, 2540=2...(11) HD3 LYS 37 - H LYS 21 OK 17 69 - 26 - 3.0/6181=3, 1254/4.4=2...(14) HG12 ILE 38 - H MET 76 OK 15 98 - 15 - 1312/4.1=2, 3.0/7059=2 HB2 LYS 51 - H MET 76 OK 14 99 - 14 - 2541/3.0=3, 2540=2...(6) HG3 ARG 31 - H LYS 21 OK 14 80 - 17 - 1.8/960=2, 3.9/933=2...(8) HG LEU 62 - H MET 76 OK 13 100 - 13 - 4.3/2440=3, 2534/4.0=1...(5) HG2 ARG 66 - H LYS 21 OK 12 84 - 14 - 462/4.0=1, 435/3.0=1...(4) HG3 ARG 66 - H LYS 21 OK 12 84 - 14 - 462/4.0=1, 435/3.0=1...(4) HG LEU 62 - H LYS 21 lone 8 83 - 9 - 4.3/2440=1, 6208/4.6=1 HG2 ARG 66 - H MET 76 lone 8 100 - 8 - HG3 ARG 66 - H MET 76 lone 8 100 - 8 - HD3 LYS 37 - H MET 76 lone 6 89 - 7 - 7078/4.6=1, 4.8/7350=1 Peak 7065 from nnoeabs.peaks (2.31, 8.71, 120.32 ppm; 4.00 A): 5 out of 8 assignments used, quality = 0.93: * HG2 MET 76 + H MET 76 OK 80 100 - 80 - 4.9=54, 2549/3.0=18...(10) HG2 MET 76 + H LYS 21 OK 29 84 - 35 - 2548=9, 3.0/2531=5...(10) HG3 GLU 14 + H MET 76 OK 20 100 - 19 - 2524/3.0=3, 2535/4.0=3...(8) HG2 GLU 14 + H MET 76 OK 20 100 - 19 - 2524/3.0=3, 2535/4.0=3...(8) HG2 MET 42 + H MET 76 OK 18 76 - 24 - 2548=5, 2535/4.0=4...(8) HG2 GLU 14 - H LYS 21 lone 7 84 - 8 - 166/3.6=2, 4.0/6179=1 HG3 GLU 14 - H LYS 21 lone 7 84 - 8 - 166/3.6=2, 4.0/6179=1 HG2 MET 42 - H LYS 21 lone 4 57 - 7 - 8035/7.4=1, 2548=1 Peak 7066 from nnoeabs.peaks (2.53, 8.71, 120.32 ppm; 3.47 A): 5 out of 10 assignments used, quality = 0.90: * HG3 MET 76 + H MET 76 OK 67 100 - 67 - 4.9=35, 1.8/2548=14...(11) HG3 MET 27 + H MET 76 OK 33 100 - 34 - 2556=6, 1.8/2556=4...(13) HG2 MET 27 + H MET 76 OK 32 100 - 32 - 2556=6, 1.8/2556=5...(13) HG3 MET 76 + H LYS 21 OK 20 84 - 24 - 1.8/2548=5, 2556=4...(6) HG2 MET 59 + H MET 76 OK 16 100 - 16 - 2556=3, 2545/4.0=2...(6) HG3 GLU 64 - H MET 76 lone 5 93 - 6 - HG3 MET 27 - H LYS 21 lone 5 83 - 6 - HG2 MET 27 - H LYS 21 lone 5 83 - 6 - HG2 MET 59 - H LYS 21 lone 3 84 - 3 - HG3 GLU 64 - H LYS 21 lone 2 73 - 3 - Peak 7067 from nnoeabs.peaks (1.79, 8.71, 120.32 ppm; 3.70 A): 3 out of 20 assignments used, quality = 0.94: HB3 LYS 21 + H LYS 21 OK 73 80 - 91 - 4.0=77, 1.8/443=17...(15) * QE MET 76 + H MET 76 OK 60 100 - 60 - 6.1=22, 3.4/2548=11...(10) HB3 LYS 21 + H MET 76 OK 44 99 - 44 - 455=8, 1.8/443=7...(15) HB2 ARG 31 - H MET 76 OK 31 100 - 32 - 3.0/7053=5, 2537/4.0=3...(11) HB3 ARG 31 - H MET 76 OK 31 100 - 32 - 3.0/7053=5, 2537/4.0=3...(11) HB2 ARG 31 - H LYS 21 OK 24 84 - 29 - 3.0/933=3, 431/3.0=3...(12) HB3 ARG 31 - H LYS 21 OK 24 84 - 29 - 3.0/933=3, 431/3.0=3...(12) HG2 PRO 11 - H MET 76 OK 24 100 - 24 - 2.3/7250=6, 2.3/7055=3...(8) QE MET 76 - H LYS 21 OK 20 84 - 23 - 3.4/2548=4, 4.2/2531=3...(7) HG3 ARG 25 - H LYS 21 OK 16 77 - 20 - 431/3.0=3, 6204/4.6=3...(8) HB2 ARG 66 - H LYS 21 OK 15 84 - 18 - 469/4.7=2, 431/3.0=2...(6) HG2 ARG 25 - H LYS 21 OK 15 73 - 20 - 431/3.0=3, 6204/4.6=3...(8) HB2 ARG 66 - H MET 76 OK 10 100 - 10 - 2546/4.0=1 HG2 PRO 11 - H LYS 21 poor 10 83 - 12 - 2.3/7250=3, 2.3/7249=1...(4) HG3 ARG 25 - H MET 76 lone 9 97 - 9 - 7081/4.6=2 HB2 LYS 84 - H LYS 21 poor 9 75 - 12 - 3.0/6175=2, ~440=1...(4) HG2 ARG 25 - H MET 76 lone 8 93 - 9 - 7081/4.6=2 HB3 GLU 49 - H MET 76 lone 7 99 - 7 - 3.0/7052=1 HB2 LYS 84 - H MET 76 lone 6 95 - 6 - HB3 GLU 49 - H LYS 21 lone 5 82 - 6 - 3.0/7052=1 Peak 7068 from nnoeabs.peaks (8.00, 8.71, 120.32 ppm; 3.37 A): 4 out of 6 assignments used, quality = 0.79: * H ALA 77 + H MET 76 OK 63 100 - 63 - 4.6=39, 7077/4.0=8...(9) H TYR 60 + H MET 76 OK 22 89 - 25 - 2547/4.0=4, 2538/4.0=3...(10) H ALA 77 + H LYS 21 OK 19 84 - 23 - 7075=9, 3.6/2520=3...(6) H GLY 44 + H MET 76 OK 12 100 - 12 - 2527/3.0=2, 2538/4.0=2...(6) H TYR 60 - H LYS 21 lone 4 69 - 6 - 6785/3.6=1 H GLY 44 - H LYS 21 lone 4 83 - 5 - 6572/3.0=1 Peak 7069 from nnoeabs.peaks (8.60, 8.71, 120.32 ppm; 3.63 A): 3 out of 4 assignments used, quality = 0.82: H GLU 75 + H MET 76 OK 57 83 - 68 - 4.6=48, 7048/5.0=10...(8) * H VAL 78 + H MET 76 OK 50 100 - 50 - 7089=14, 7084/4.6=13...(9) H GLU 75 + H LYS 21 OK 17 63 - 26 - 7049=8, 3.0/2487=4...(7) H VAL 78 - H LYS 21 poor 10 84 - 11 - 7089=3, 4.6/7075=3 Peak 7070 from nnoeabs.peaks (8.00, 8.00, 123.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 77 + H ALA 77 OK 100 100 - 100 Peak 7071 from nnoeabs.peaks (4.12, 8.00, 123.42 ppm; 4.26 A): 5 out of 5 assignments used, quality = 0.92: HA TYR 60 + H ALA 77 OK 54 87 - 63 - 5.7/8827=17, 1948=11...(14) HA LEU 62 + H ALA 77 OK 42 90 - 46 - 3.0/6824=9, 8737=9...(13) HA ARG 31 + H ALA 77 OK 34 99 - 34 - 3.6/7075=7, 2530/4.4=6...(8) HB THR 30 + H ALA 77 OK 32 100 - 32 - 3.0/2461=9, 2.1/8798=6...(8) * HA ASP 73 + H ALA 77 OK 32 100 - 32 - 8737=8, 2440/4.6=6...(9) Peak 7072 from nnoeabs.peaks (4.03, 8.00, 123.42 ppm; 3.85 A): 9 out of 10 assignments used, quality = 0.95: * HA PHE 74 + H ALA 77 OK 44 100 - 44 - 2461=13, 3.6/7073=11...(9) HA ALA 79 + H ALA 77 OK 33 100 - 34 - 3.0/7085=13, ~7104=6...(7) HA THR 30 + H ALA 77 OK 33 100 - 33 - 2461=10, 2462/2.9=5...(8) HA ALA 61 + H ALA 77 OK 29 92 - 31 - 3.0/6810=7, 3.6/6824=7...(8) HA ILE 33 + H ALA 77 OK 25 100 - 25 - 3.0/7085=4, 4.2/8799=3...(7) HA2 GLY 32 + H ALA 77 OK 24 100 - 24 - 3.0/7075=7, 1536=5...(6) HD3 PRO 11 + H ALA 77 OK 24 100 - 24 - 1.8/7074=3, 2579/2.9=3...(9) HA3 GLY 44 + H ALA 77 OK 23 87 - 26 - 1536=6, 1.8/1532=5...(8) HA ARG 63 + H ALA 77 OK 12 100 - 12 - 2579/2.9=2, 2042/4.4=1 HA ALA 48 - H ALA 77 lone 8 96 - 8 - ~8810=1, 2579/2.9=1 Peak 7073 from nnoeabs.peaks (8.62, 8.00, 123.42 ppm; 3.38 A): 2 out of 2 assignments used, quality = 0.69: H VAL 78 + H ALA 77 OK 54 83 - 65 - 4.6=39, 3.6/7083=15...(9) * H GLU 75 + H ALA 77 OK 32 100 - 32 - 4.6/7075=9, 3.6/2461=6...(8) Peak 7074 from nnoeabs.peaks (3.73, 8.00, 123.42 ppm; 4.93 A): 5 out of 8 assignments used, quality = 0.95: * HA GLU 75 + H ALA 77 OK 64 100 - 65 - 3.6/7075=24, 3.0/7073=17...(13) HA VAL 81 + H ALA 77 OK 58 99 - 59 - ~7134=8, ~8806=7...(20) HD2 PRO 11 + H ALA 77 OK 35 97 - 36 - 7088/4.6=5, 1.8/7072=5...(13) HA2 GLY 58 + H ALA 77 OK 29 71 - 41 - 4.8/8801=24, 3.0/6767=9...(5) HA ARG 36 + H ALA 77 OK 28 85 - 32 - 3.6/8826=5, 8818/2.9=3...(14) HA ILE 19 - H ALA 77 OK 23 97 - 24 - 7372/4.6=4, 7088/4.6=3...(6) HA ALA 39 - H ALA 77 poor 8 73 - 10 - 7088/4.6=2, 7931/4.4=2 HA LEU 35 - H ALA 77 poor 7 65 - 11 - 8400/8827=1, 8818/2.9=1 Peak 7075 from nnoeabs.peaks (8.71, 8.00, 123.42 ppm; 3.24 A): 3 out of 4 assignments used, quality = 0.73: * H MET 76 + H ALA 77 OK 58 100 - 58 - 4.6=35, 4.0/7077=7...(9) H GLY 32 + H ALA 77 OK 20 98 - 21 - 3.6/7071=3, 3.0/1536=3...(9) H LYS 21 + H ALA 77 OK 18 90 - 20 - 7068=7, 2520/3.6=3...(6) H ARG 16 - H ALA 77 lone 6 76 - 7 - 7089/4.6=2, 3.6/7281=1 Peak 7076 from nnoeabs.peaks (4.07, 8.00, 123.42 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 76 + H ALA 77 OK 100 100 - 100 - 3.6=100 HA LYS 80 - H ALA 77 OK 44 87 - 51 - ~2576=9, 2527=7, ~7116=7...(17) HB3 SER 24 - H ALA 77 lone 9 96 - 9 - 4.3/8826=3, 2532/4.4=1...(4) HA3 GLY 47 - H ALA 77 lone 7 87 - 7 - 7090/4.6=2 Peak 7077 from nnoeabs.peaks (1.72, 8.00, 123.42 ppm; 3.11 A): 5 out of 10 assignments used, quality = 0.77: * HB2 MET 76 + H ALA 77 OK 57 100 - 57 - 4.4=35, 1.8/7078=12...(7) HD3 LYS 80 + H ALA 77 OK 21 89 - 24 - 4.6/7076=3, 2692/3.6=3...(13) HG2 ARG 31 + H ALA 77 OK 15 98 - 15 - 1.8/7078=3, 3.9/7071=2...(7) HB3 LEU 62 + H ALA 77 OK 11 78 - 14 - 4.0/6824=4, 3.0/7071=3...(4) HB2 LEU 62 + H ALA 77 OK 10 76 - 14 - 4.0/6824=4, 3.0/7071=3 HB2 MET 42 - H ALA 77 lone 9 100 - 9 - 3.0/7079=2 HB ILE 22 - H ALA 77 lone 6 93 - 7 - HB2 LYS 26 - H ALA 77 lone 6 65 - 9 - ~2577=1 HB3 LEU 41 - H ALA 77 lone 6 68 - 8 - 3.1/8800=1 HG3 ARG 63 - H ALA 77 lone 5 83 - 6 - Peak 7078 from nnoeabs.peaks (1.63, 8.00, 123.42 ppm; 3.31 A): 5 out of 11 assignments used, quality = 0.81: * HB3 MET 76 + H ALA 77 OK 64 100 - 64 - 4.4=42, 1.8/7077=15...(7) HD3 LYS 37 + H ALA 77 OK 17 89 - 19 - 3.0/8798=4, ~8810=3...(6) HG3 ARG 31 + H ALA 77 OK 17 99 - 17 - 1.8/7077=4, 3.9/7071=3...(7) HG LEU 62 + H ALA 77 OK 15 100 - 15 - 4.3/8737=3, 5.2/6824=3...(5) HB2 LYS 51 + H ALA 77 OK 11 99 - 11 - 2541/3.6=2, 2547=2...(4) HD3 LYS 21 - H ALA 77 lone 8 100 - 8 - 2523/3.6=2, 488/4.6=1...(5) HD2 LYS 21 - H ALA 77 lone 8 100 - 8 - 2523/3.6=2, 488/4.6=1...(5) HG LEU 20 - H ALA 77 lone 6 99 - 6 - 411/4.6=1, 2523/3.6=1 HG2 ARG 66 - H ALA 77 lone 6 100 - 6 - HG3 ARG 66 - H ALA 77 lone 6 100 - 6 - HG12 ILE 38 - H ALA 77 lone 5 98 - 5 - Peak 7079 from nnoeabs.peaks (2.31, 8.00, 123.42 ppm; 5.77 A): 4 out of 4 assignments used, quality = 0.91: * HG2 MET 76 + H ALA 77 OK 80 100 - 81 - 2549/3.6=26, 4.9/7075=23...(9) HG2 MET 42 + H ALA 77 OK 31 76 - 41 - 2535/4.4=7, 2555=6...(13) HG2 GLU 14 + H ALA 77 OK 20 100 - 19 - 2524/3.6=5, 2535/4.4=4...(4) HG3 GLU 14 + H ALA 77 OK 20 100 - 19 - 2524/3.6=5, 2535/4.4=4...(4) Peak 7080 from nnoeabs.peaks (2.53, 8.00, 123.42 ppm; 6.03 A): 4 out of 5 assignments used, quality = 0.96: * HG3 MET 76 + H ALA 77 OK 78 100 - 78 - 4.9/7075=25, 1.8/7079=23...(8) HG2 MET 59 + H ALA 77 OK 44 100 - 44 - 3.7/1902=8, 5.0/6782=6...(13) HG3 MET 27 + H ALA 77 OK 42 100 - 43 - 2536/4.4=8, 7066/4.6=8...(10) HG2 MET 27 + H ALA 77 OK 42 100 - 42 - 2525/3.6=8, 2536/4.4=8...(10) HG3 GLU 64 - H ALA 77 OK 12 93 - 12 - 2536/4.4=2, 2545/4.4=2...(4) Peak 7081 from nnoeabs.peaks (1.79, 8.00, 123.42 ppm; 4.56 A): 5 out of 10 assignments used, quality = 0.95: * QE MET 76 + H ALA 77 OK 67 100 - 67 - 2565/3.6=15...(10) HG3 ARG 25 + H ALA 77 OK 38 97 - 39 - 3.9/7082=5, ~8811=5...(16) HG2 ARG 25 + H ALA 77 OK 36 93 - 39 - 3.9/7082=5, 8811/2.9=4...(15) HB3 ARG 31 + H ALA 77 OK 36 100 - 36 - 3.0/7071=6, 4.7/7075=6...(10) HB2 ARG 31 + H ALA 77 OK 36 100 - 36 - 3.0/7071=6, 4.7/7075=6...(10) HG2 PRO 11 - H ALA 77 OK 28 100 - 28 - 2.3/7074=4, 2.3/7072=4...(10) HB3 LYS 21 - H ALA 77 OK 27 99 - 27 - 455/4.6=6, 4.0/7075=6...(7) HB2 LYS 84 - H ALA 77 OK 19 95 - 19 - ~8829=3, 2862/2.9=2...(9) HB2 ARG 66 - H ALA 77 OK 14 100 - 14 - 3.0/7078=2, 3.0/7078=2...(4) HB3 GLU 49 - H ALA 77 lone 9 99 - 9 - ~8815=2 Peak 7082 from nnoeabs.peaks (4.20, 8.00, 123.42 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 77 + H ALA 77 OK 100 100 - 100 - 3.0=100 HA ARG 25 - H ALA 77 OK 21 81 - 26 - 2581/2.9=5, 2.9/8826=3...(14) HB THR 55 - H ALA 77 OK 16 98 - 17 - 2581/2.9=4, ~8295=4...(6) HA LEU 41 - H ALA 77 lone 5 60 - 9 - 3.8/8800=1, 3.0/7077=1 HA SER 86 - H ALA 77 lone 3 99 - 3 - Peak 7083 from nnoeabs.peaks (1.67, 8.00, 123.42 ppm; 2.83 A): 1 out of 10 assignments used, quality = 0.93: * QB ALA 77 + H ALA 77 OK 93 100 - 93 - 2.9=90, 3.6/7084=11...(5) HB2 LYS 37 - H ALA 77 OK 16 100 - 16 - 3.0/8798=2, 2574/3.0=2...(6) HB3 LYS 37 - H ALA 77 OK 16 100 - 16 - 3.0/8798=2, 2574/3.0=2...(6) HG12 ILE 22 - H ALA 77 lone 5 99 - 5 - HB2 LYS 26 - H ALA 77 lone 5 81 - 7 - 2574/3.0=1 HD2 LYS 26 - H ALA 77 lone 5 100 - 5 - HD3 LYS 26 - H ALA 77 lone 5 100 - 5 - HD2 LYS 84 - H ALA 77 lone 4 100 - 4 - HD3 LYS 84 - H ALA 77 lone 4 100 - 4 - HG3 ARG 63 - H ALA 77 lone 3 63 - 5 - Peak 7084 from nnoeabs.peaks (8.60, 8.00, 123.42 ppm; 3.29 A): 2 out of 2 assignments used, quality = 0.73: * H VAL 78 + H ALA 77 OK 63 100 - 64 - 4.6=36, 7093/2.9=15...(10) H GLU 75 + H ALA 77 OK 26 83 - 32 - 4.6/7075=8, 3.6/2461=6...(9) Peak 7085 from nnoeabs.peaks (7.29, 8.00, 123.42 ppm; 5.06 A): 2 out of 3 assignments used, quality = 0.86: * H ALA 79 + H ALA 77 OK 81 100 - 81 - 7103=31, 7098/4.6=25...(12) H ILE 33 + H ALA 77 OK 27 65 - 41 - 4.6/7075=7, 7098/4.6=6...(11) HE ARG 63 - H ALA 77 poor 10 85 - 11 - 7098/4.6=2, 4.0/7077=2...(4) Peak 7086 from nnoeabs.peaks (8.60, 8.60, 118.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 78 + H VAL 78 OK 100 100 - 100 Peak 7087 from nnoeabs.peaks (4.03, 8.60, 118.91 ppm; 4.58 A): 5 out of 10 assignments used, quality = 0.97: HA ALA 79 + H VAL 78 OK 68 100 - 68 - 3.0/7098=31, 3.6/7117=20...(10) * HA PHE 74 + H VAL 78 OK 47 100 - 47 - 2461/4.6=9, 2460=8...(11) HA ILE 33 + H VAL 78 OK 46 100 - 46 - 1002/4.0=9, 3.0/7098=8...(12) HD3 PRO 11 + H VAL 78 OK 44 100 - 45 - 1.8/7088=7, 3.0/7095=5...(15) HA THR 30 + H VAL 78 OK 40 100 - 40 - 2461/4.6=7, 2460=6...(12) HA2 GLY 32 - H VAL 78 OK 25 100 - 25 - 3.5/7098=7, 3.0/7089=5...(7) HA ALA 61 - H VAL 78 OK 19 92 - 20 - 3.6/7099=5, 4.8/8744=4...(4) HA3 GLY 44 - H VAL 78 OK 18 87 - 21 - 3.0/7091=7, 1536/4.6=3...(6) HA ALA 48 - H VAL 78 OK 16 96 - 17 - 2611/4.6=3, 8113/4.0=2...(7) HA ARG 63 - H VAL 78 OK 14 100 - 13 - 2579/3.6=2, 7110/4.6=2...(4) Peak 7088 from nnoeabs.peaks (3.73, 8.60, 118.91 ppm; 4.22 A): 6 out of 8 assignments used, quality = 0.95: * HA GLU 75 + H VAL 78 OK 71 100 - 71 - 2488=21, 8785/4.0=16...(13) HA VAL 81 + H VAL 78 OK 50 99 - 51 - 3.0/8845=8, ~2730=6...(15) HD2 PRO 11 + H VAL 78 OK 37 97 - 39 - 8838/4.0=6, 8836/4.0=6...(13) HA ILE 19 + H VAL 78 OK 27 97 - 27 - 4.0/8830=5, 8838/4.0=4...(9) HA ALA 39 + H VAL 78 OK 13 73 - 17 - 3.6/8845=3, 2.1/8873=3...(7) HA ARG 36 + H VAL 78 OK 12 85 - 14 - 8818/3.6=2, 7074/4.6=2...(4) HA LEU 35 - H VAL 78 lone 5 65 - 7 - HA2 GLY 58 - H VAL 78 lone 4 71 - 6 - 7074/4.6=2 Peak 7089 from nnoeabs.peaks (8.71, 8.60, 118.91 ppm; 4.49 A): 4 out of 4 assignments used, quality = 0.81: * H MET 76 + H VAL 78 OK 66 100 - 66 - 4.6/7084=21, 7069=19...(9) H ARG 16 + H VAL 78 OK 20 76 - 26 - 3.0/2404=5, 4.1/8832=5...(8) H GLY 32 + H VAL 78 OK 19 98 - 20 - 7075/4.6=6, 4.6/7098=5...(4) H LYS 21 + H VAL 78 OK 15 90 - 16 - 7075/4.6=5, 7069=4, 2487/2488=1 Peak 7090 from nnoeabs.peaks (4.07, 8.60, 118.91 ppm; 4.61 A): 3 out of 4 assignments used, quality = 0.86: * HA MET 76 + H VAL 78 OK 62 100 - 62 - 3.6/7084=28, 4.3/7093=19...(6) HA LYS 80 + H VAL 78 OK 56 87 - 65 - 2.9/7117=22, 7102/4.6=16...(10) HA3 GLY 47 + H VAL 78 OK 14 87 - 17 - 1574/4.0=3, 8095/4.0=3...(5) HB3 SER 24 - H VAL 78 lone 5 96 - 5 - 7076/4.6=2 Peak 7091 from nnoeabs.peaks (8.00, 8.60, 118.91 ppm; 3.51 A): 3 out of 3 assignments used, quality = 0.80: * H ALA 77 + H VAL 78 OK 71 100 - 71 - 4.6=43, 2.9/7093=17...(10) H GLY 44 + H VAL 78 OK 17 100 - 17 - 2580/3.6=3, 8843/4.0=3...(6) H TYR 60 + H VAL 78 OK 15 89 - 17 - 2580/3.6=5, 2572/3.6=4...(4) Peak 7092 from nnoeabs.peaks (4.20, 8.60, 118.91 ppm; 4.52 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 77 + H VAL 78 OK 100 100 - 100 - 3.6=100 HB THR 55 - H VAL 78 OK 24 98 - 24 - 2581/3.6=5, 2.1/8831=5...(8) HA LEU 41 - H VAL 78 OK 14 60 - 23 - 7968/4.0=6, 3.8/7096=5...(7) HA ARG 25 - H VAL 78 OK 13 81 - 16 - 2581/3.6=6, 7082/4.6=4...(4) HA SER 86 - H VAL 78 lone 5 99 - 5 - 7104/4.6=1 Peak 7093 from nnoeabs.peaks (1.67, 8.60, 118.91 ppm; 3.51 A): 1 out of 10 assignments used, quality = 0.97: * QB ALA 77 + H VAL 78 OK 97 100 - 97 - 3.6=95, 2.9/7084=21...(9) HB2 LYS 37 - H VAL 78 OK 16 100 - 16 - 3.0/7097=5, 2574/3.6=3...(5) HB3 LYS 37 - H VAL 78 OK 16 100 - 16 - 3.0/7097=5, 2574/3.6=3...(5) HG12 ILE 22 - H VAL 78 lone 6 99 - 6 - HD2 LYS 84 - H VAL 78 lone 4 100 - 4 - 2574/3.6=1 HD3 LYS 84 - H VAL 78 lone 4 100 - 4 - 2574/3.6=1 HG3 ARG 63 - H VAL 78 lone 4 63 - 6 - 4.0/7098=1, 8863/4.6=1 HD2 LYS 26 - H VAL 78 lone 4 100 - 4 - 2574/3.6=1 HD3 LYS 26 - H VAL 78 lone 4 100 - 4 - 2574/3.6=1 HB2 LYS 26 - H VAL 78 lone 4 81 - 5 - 2574/3.6=2 Peak 7094 from nnoeabs.peaks (3.42, 8.60, 118.91 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 78 + H VAL 78 OK 100 100 - 100 - 3.0=100 HA VAL 50 - H VAL 78 OK 44 99 - 45 - 2584=10, 2606/4.0=5...(17) HD3 PRO 43 - H VAL 78 OK 35 99 - 35 - 2600/4.0=5, 2606/4.0=4...(14) Peak 7095 from nnoeabs.peaks (2.23, 8.60, 118.91 ppm; 3.15 A): 5 out of 9 assignments used, quality = 0.91: * HB VAL 78 + H VAL 78 OK 73 100 - 73 - 4.0=50, 2.1/2605=20...(7) HB VAL 50 + H VAL 78 OK 26 99 - 27 - 3.0/7094=5, 1633/3.0=4...(10) HG2 GLN 71 + H VAL 78 OK 26 100 - 26 - 2593=6, 2601/4.0=4...(9) HB2 ARG 16 + H VAL 78 OK 23 100 - 23 - 1.8/8832=3, 3.0/8830=3...(9) HB2 PRO 11 + H VAL 78 OK 20 85 - 24 - 2593=3, 3.0/7088=3...(11) HG2 GLU 56 - H VAL 78 poor 9 73 - 12 - 8804/3.6=4, 8814/3.6=4 HB2 GLU 40 - H VAL 78 lone 3 71 - 4 - 4.0/8845=1 HG2 GLU 72 - H VAL 78 lone 3 87 - 3 - 3.9/2404=1 HG2 GLU 40 - H VAL 78 lone 3 71 - 4 - 4.9/8845=1 Peak 7096 from nnoeabs.peaks (0.91, 8.60, 118.91 ppm; 3.85 A): 1 out of 5 assignments used, quality = 0.95: * QG1 VAL 78 + H VAL 78 OK 95 100 - 95 - 4.0=87, 2.1/2605=27...(9) QD1 ILE 33 - H VAL 78 OK 35 100 - 35 - 2.1/8830=7, 2608/4.0=6...(9) QD1 LEU 41 - H VAL 78 OK 29 97 - 30 - 7974/4.0=8, 7984/4.0=7...(8) QD1 ILE 19 - H VAL 78 OK 23 85 - 27 - 2.1/8830=6, 7407/4.0=3...(10) QD1 LEU 62 - H VAL 78 poor 10 83 - 11 - 3.9/8744=3, 4.7/7099=3 Peak 7097 from nnoeabs.peaks (1.28, 8.60, 118.91 ppm; 3.11 A): 3 out of 6 assignments used, quality = 0.80: * QG2 VAL 78 + H VAL 78 OK 71 100 - 71 - 4.0=46, 2.1/2599=14...(9) HG2 LYS 37 + H VAL 78 OK 18 100 - 18 - 8809/3.6=4, 8798/4.6=2...(7) QG2 THR 30 + H VAL 78 OK 17 100 - 17 - 2603/4.0=3, 8809/3.6=2...(7) HD3 LYS 51 - H VAL 78 lone 7 78 - 9 - 2603/4.0=1, 2588/3.0=1 HD2 LYS 51 - H VAL 78 lone 7 76 - 9 - 2603/4.0=1, 2588/3.0=1 QG2 THR 70 - H VAL 78 lone 4 87 - 5 - Peak 7098 from nnoeabs.peaks (7.29, 8.60, 118.91 ppm; 3.50 A): 2 out of 3 assignments used, quality = 0.82: * H ALA 79 + H VAL 78 OK 77 100 - 77 - 4.6=43, 4.3/2605=13...(16) H ILE 33 + H VAL 78 OK 20 65 - 30 - 2604/4.0=5, 2610/4.0=4...(10) HE ARG 63 - H VAL 78 lone 7 85 - 8 - 2604/4.0=1, 2610/4.0=1 Peak 7099 from nnoeabs.peaks (7.69, 8.60, 118.91 ppm; 5.70 A): 2 out of 2 assignments used, quality = 0.94: * H LYS 80 + H VAL 78 OK 92 100 - 92 - 7117=38, 7112/4.6=36...(13) H LEU 62 + H VAL 78 OK 28 73 - 38 - 2576/3.6=9, 6824/4.6=8...(9) Peak 7100 from nnoeabs.peaks (7.29, 7.29, 119.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 79 + H ALA 79 OK 100 100 - 100 Peak 7101 from nnoeabs.peaks (3.73, 7.29, 119.63 ppm; 5.19 A): 3 out of 8 assignments used, quality = 0.96: * HA GLU 75 + H ALA 79 OK 76 100 - 76 - 8769=22, 8785/4.3=21...(16) HD2 PRO 11 + H ALA 79 OK 63 97 - 65 - 8838/4.3=8, 3.0/7107=8...(24) HA VAL 81 + H ALA 79 OK 59 99 - 59 - 3.0/7113=20, 8838/4.3=8...(14) HA ILE 19 - H ALA 79 OK 27 97 - 27 - 8838/4.3=5, 8836/4.3=4...(6) HA ALA 39 - H ALA 79 OK 20 73 - 27 - 3.6/7113=7, 8836/4.3=3...(8) HA ARG 36 - H ALA 79 OK 15 85 - 17 - 8879/4.5=3, 7088/4.6=2...(5) HA LEU 35 - H ALA 79 lone 6 65 - 9 - 8879/4.5=1 HA2 GLY 58 - H ALA 79 lone 5 71 - 7 - Peak 7102 from nnoeabs.peaks (4.07, 7.29, 119.63 ppm; 3.35 A): 2 out of 4 assignments used, quality = 0.70: HA LYS 80 + H ALA 79 OK 53 87 - 61 - 2.9/7112=23, 2618/2.9=17...(14) * HA MET 76 + H ALA 79 OK 37 100 - 37 - 2528=10, 3.6/7085=9...(6) HA3 GLY 47 - H ALA 79 poor 9 87 - 10 - 2618/2.9=2, 7115/4.5=2...(5) HB3 SER 24 - H ALA 79 lone 3 96 - 3 - Peak 7103 from nnoeabs.peaks (8.00, 7.29, 119.63 ppm; 4.94 A): 3 out of 3 assignments used, quality = 0.89: * H ALA 77 + H ALA 79 OK 80 100 - 80 - 7085=32, 4.6/7098=24...(12) H GLY 44 + H ALA 79 OK 31 100 - 31 - 8843/4.3=7, 8056/2.9=6...(7) H TYR 60 + H ALA 79 OK 18 89 - 20 - 7091/4.6=5, 6803/4.5=5...(5) Peak 7104 from nnoeabs.peaks (4.20, 7.29, 119.63 ppm; 5.17 A): 4 out of 5 assignments used, quality = 0.85: * HA ALA 77 + H ALA 79 OK 74 100 - 74 - 3.6/7098=32, 3.0/7085=24...(9) HA LEU 41 + H ALA 79 OK 22 60 - 36 - 7968/4.3=8, 3.8/7108=6...(13) HB THR 55 + H ALA 79 OK 19 98 - 19 - 7116/4.5=5, 7092/4.6=4...(5) HA ARG 25 + H ALA 79 OK 11 81 - 13 - 7116/4.5=4, 7092/4.6=2 HA SER 86 - H ALA 79 lone 7 99 - 7 - 7116/4.5=2, 7092/4.6=1 Peak 7105 from nnoeabs.peaks (8.60, 7.29, 119.63 ppm; 3.44 A): 2 out of 2 assignments used, quality = 0.83: * H VAL 78 + H ALA 79 OK 76 100 - 76 - 4.6=41, 2605/4.3=12...(15) H GLU 75 + H ALA 79 OK 31 83 - 37 - 2605/4.3=7, 3.0/8769=6...(10) Peak 7106 from nnoeabs.peaks (3.42, 7.29, 119.63 ppm; 4.44 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 78 + H ALA 79 OK 100 100 - 100 - 3.6=100 HA VAL 50 + H ALA 79 OK 53 99 - 54 - 2589=13, 2606/4.3=8...(17) HD3 PRO 43 - H ALA 79 OK 38 99 - 38 - 2600/4.3=8, 2606/4.3=7...(12) Peak 7107 from nnoeabs.peaks (2.23, 7.29, 119.63 ppm; 3.27 A): 5 out of 9 assignments used, quality = 0.87: * HB VAL 78 + H ALA 79 OK 65 100 - 65 - 4.4=40, 2.1/2604=17...(9) HB2 PRO 11 + H ALA 79 OK 28 85 - 33 - 2598=5, 3.0/7110=3...(15) HB VAL 50 + H ALA 79 OK 21 99 - 22 - 3.0/7106=5, 1633/3.6=3...(8) HB2 ARG 16 + H ALA 79 OK 21 100 - 21 - 1.8/7111=4, 8871/2.9=2...(8) HG2 GLN 71 + H ALA 79 OK 20 100 - 20 - 2598=4, 2601/4.3=4...(5) HB2 GLU 40 - H ALA 79 lone 4 71 - 6 - 4.0/7113=3 HG2 GLU 40 - H ALA 79 lone 4 71 - 5 - 4.9/7113=2 HG2 GLU 56 - H ALA 79 lone 4 73 - 5 - HG2 GLU 72 - H ALA 79 lone 2 87 - 2 - Peak 7108 from nnoeabs.peaks (0.91, 7.29, 119.63 ppm; 3.67 A): 4 out of 5 assignments used, quality = 0.93: * QG1 VAL 78 + H ALA 79 OK 82 100 - 82 - 4.3=64, 4.0/7098=16...(15) QD1 ILE 33 + H ALA 79 OK 36 100 - 36 - 2608/4.3=5, 1036=4...(13) QD1 LEU 41 + H ALA 79 OK 27 97 - 28 - 7974/4.3=7, 7984/4.4=5...(7) QD1 ILE 19 + H ALA 79 OK 16 85 - 18 - 7407/4.3=3, 7096/4.6=2...(6) QD1 LEU 62 - H ALA 79 poor 9 83 - 10 - 4.7/7112=2, 2029/4.5=1 Peak 7109 from nnoeabs.peaks (1.28, 7.29, 119.63 ppm; 4.35 A): 1 out of 6 assignments used, quality = 1.00: * QG2 VAL 78 + H ALA 79 OK 100 100 - 100 - 4.3=100 QG2 THR 30 - H ALA 79 OK 27 100 - 27 - 2603/4.3=5, 7097/4.6=4...(10) HG2 LYS 37 - H ALA 79 OK 22 100 - 22 - 7097/4.6=4, 2603/4.3=3...(8) HD3 LYS 51 - H ALA 79 OK 13 78 - 16 - ~1581=3, 2603/4.3=2...(7) HD2 LYS 51 - H ALA 79 OK 12 76 - 16 - ~1581=3, 2603/4.3=2...(7) QG2 THR 70 - H ALA 79 lone 8 87 - 9 - 7654/4.3=2, 7097/4.6=1 Peak 7110 from nnoeabs.peaks (4.03, 7.29, 119.63 ppm; 3.30 A): 1 out of 11 assignments used, quality = 1.00: * HA ALA 79 + H ALA 79 OK 100 100 - 100 - 3.0=100 HD3 PRO 11 - H ALA 79 OK 33 100 - 34 - 3.0/7107=4, 2620/2.9=3...(16) HA ILE 33 - H ALA 79 OK 29 100 - 29 - 1002/4.3=4, 4.2/7108=3...(10) HA PHE 74 - H ALA 79 OK 19 100 - 19 - 3.6/7105=6, 2460/4.6=2...(6) HA THR 30 - H ALA 79 OK 15 100 - 15 - 3.2/7109=3, 913/4.3=2...(5) HA ALA 48 - H ALA 79 OK 14 99 - 14 - 2611=4, 2613/2.9=2, 2614/4.5=2 HA ARG 63 - H ALA 79 OK 13 99 - 13 - 3.9/8993=2, 3.9/8863=2...(5) HA2 GLY 32 - H ALA 79 OK 10 97 - 11 - 991=1, 4.9/996=1 HA3 GLY 44 - H ALA 79 poor 8 76 - 11 - 3.0/7103=3, ~8056=1 HA ALA 61 - H ALA 79 lone 7 83 - 8 - 3.6/7112=2, 1977/4.5=1 HB3 SER 24 - H ALA 79 lone 1 60 - 2 - Peak 7111 from nnoeabs.peaks (1.47, 7.29, 119.63 ppm; 2.83 A): 1 out of 6 assignments used, quality = 0.93: * QB ALA 79 + H ALA 79 OK 93 100 - 93 - 2.9=90, 3.6/7112=13...(6) HG3 LYS 80 - H ALA 79 OK 23 87 - 27 - 5.0/7112=8, 3.8/7102=7...(6) HB3 ARG 16 - H ALA 79 OK 14 92 - 15 - 1.8/7107=3, 2613/3.0=2 QB ALA 45 - H ALA 79 lone 7 99 - 7 - 8063/3.6=2 QB ALA 39 - H ALA 79 poor 6 60 - 11 - 2619=2, 3.6/7113=2 HG LEU 17 - H ALA 79 lone 3 76 - 4 - Peak 7112 from nnoeabs.peaks (7.69, 7.29, 119.63 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.75: * H LYS 80 + H ALA 79 OK 75 100 - 75 - 4.5=45, 3.6/7111=17...(14) H LEU 62 - H ALA 79 poor 9 73 - 13 - 7099/4.6=2, 2622/2.9=2 Peak 7113 from nnoeabs.peaks (8.38, 7.29, 119.63 ppm; 4.91 A): 3 out of 3 assignments used, quality = 0.85: * H VAL 81 + H ALA 79 OK 71 100 - 71 - 4.6/7112=30, 3.6/7102=22...(13) H ALA 57 + H ALA 79 OK 29 83 - 35 - 8845/4.6=6, 2590/3.6=5...(10) H GLU 40 + H ALA 79 OK 28 97 - 28 - 7131/4.5=7, 2590/3.6=4...(8) Peak 7114 from nnoeabs.peaks (7.69, 7.69, 116.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + H LYS 80 OK 100 100 - 100 Peak 7115 from nnoeabs.peaks (4.07, 7.69, 116.91 ppm; 3.41 A): 3 out of 4 assignments used, quality = 0.94: HA LYS 80 + H LYS 80 OK 87 87 - 100 - 2.9=100 * HA MET 76 + H LYS 80 OK 41 100 - 41 - 2623=9, 2618/3.6=6...(16) HA3 GLY 47 + H LYS 80 OK 18 87 - 20 - 8097/4.0=3, 2636/4.0=3...(11) HB3 SER 24 - H LYS 80 lone 2 96 - 2 - Peak 7116 from nnoeabs.peaks (4.20, 7.69, 116.91 ppm; 3.86 A): 4 out of 5 assignments used, quality = 0.74: * HA ALA 77 + H LYS 80 OK 61 100 - 61 - 2576=26, 3.6/7117=14...(11) HB THR 55 + H LYS 80 OK 15 98 - 16 - 7134/4.6=3, 2634/4.0=3...(5) HA ARG 25 + H LYS 80 OK 12 81 - 15 - 2634/4.0=4, 2646/4.0=3...(6) HA LEU 41 + H LYS 80 OK 11 60 - 18 - 2634/4.0=3, 7104/4.5=2...(8) HA SER 86 - H LYS 80 lone 7 99 - 7 - 2634/4.0=1, 2646/4.0=1 Peak 7117 from nnoeabs.peaks (8.60, 7.69, 116.91 ppm; 4.99 A): 2 out of 2 assignments used, quality = 0.89: * H VAL 78 + H LYS 80 OK 84 100 - 85 - 4.6/7112=30, 3.6/2576=27...(12) H GLU 75 + H LYS 80 OK 26 83 - 32 - 7105/4.5=10, 8873/3.6=7...(7) Peak 7118 from nnoeabs.peaks (3.42, 7.69, 116.91 ppm; 5.17 A): 3 out of 3 assignments used, quality = 0.93: * HA VAL 78 + H LYS 80 OK 79 100 - 79 - 3.6/7112=39, 3.0/7117=27...(12) HA VAL 50 + H LYS 80 OK 46 99 - 46 - 8141=14, 7106/4.5=9...(13) HD3 PRO 43 + H LYS 80 OK 42 99 - 42 - 7135/4.6=9, 7106/4.5=6...(15) Peak 7119 from nnoeabs.peaks (7.29, 7.69, 116.91 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.74: * H ALA 79 + H LYS 80 OK 74 100 - 74 - 4.5=43, 7111/3.6=16...(14) HE ARG 63 - H LYS 80 lone 6 85 - 7 - 2611/3.6=2, 2619/3.6=1 H ILE 33 - H LYS 80 lone 6 65 - 9 - 2611/3.6=2, 2619/3.6=1...(4) Peak 7120 from nnoeabs.peaks (4.03, 7.69, 116.91 ppm; 3.79 A): 1 out of 11 assignments used, quality = 1.00: * HA ALA 79 + H LYS 80 OK 100 100 - 100 - 3.6=100 HA ALA 48 - H LYS 80 OK 15 99 - 15 - 2614=4, 2.1/7125=2...(6) HD3 PRO 11 - H LYS 80 OK 15 100 - 16 - 2620/3.6=3, 7110/4.5=3...(5) HA ALA 61 - H LYS 80 OK 12 83 - 15 - 2.1/7125=3, 3.0/6818=2...(5) HA ILE 33 - H LYS 80 OK 11 100 - 11 - 996/4.5=2, 3.0/7119=2 HA PHE 74 - H LYS 80 OK 11 100 - 11 - 3.6/7117=4, 7110/4.5=2 HA ARG 63 - H LYS 80 OK 11 99 - 11 - 2.9/6842=3, 3.6/6860=2...(4) HA THR 30 - H LYS 80 lone 7 100 - 7 - 7110/4.5=1 HA2 GLY 32 - H LYS 80 lone 6 97 - 6 - 3.5/7119=2, 991/4.5=1 HA3 GLY 44 - H LYS 80 lone 4 76 - 5 - 4.9/7121=1 HB3 SER 24 - H LYS 80 lone 1 60 - 1 - Peak 7121 from nnoeabs.peaks (1.47, 7.69, 116.91 ppm; 3.18 A): 3 out of 6 assignments used, quality = 0.94: * QB ALA 79 + H LYS 80 OK 84 100 - 84 - 3.6=70, 2.9/7112=21...(10) HG3 LYS 80 + H LYS 80 OK 61 87 - 70 - 5.0=26, 3.0/2635=16...(19) QB ALA 45 + H LYS 80 OK 13 99 - 13 - 2529/2.9=1, 8071/6.0=1 HB3 ARG 16 - H LYS 80 poor 10 92 - 11 - 2613/3.6=2, 7111/4.5=1 QB ALA 39 - H LYS 80 poor 10 60 - 16 - 3.6/7131=4, 2622=3...(5) HG LEU 17 - H LYS 80 lone 2 76 - 2 - Peak 7122 from nnoeabs.peaks (4.09, 7.69, 116.91 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 80 + H LYS 80 OK 100 100 - 100 - 2.9=100 HA MET 76 - H LYS 80 OK 33 87 - 39 - 2623=9, 2618/3.6=5...(16) HA3 GLY 47 - H LYS 80 OK 20 100 - 20 - 8097/4.0=4, 2636/4.0=3...(10) HA ARG 31 - H LYS 80 lone 4 65 - 5 - Peak 7123 from nnoeabs.peaks (2.05, 7.69, 116.91 ppm; 3.17 A): 6 out of 12 assignments used, quality = 0.91: * HB2 LYS 80 + H LYS 80 OK 79 100 - 79 - 4.0=49, 1.8/2647=15...(19) HB3 LYS 26 + H LYS 80 OK 24 100 - 25 - 2.9/7125=3, 2.9/7125=3...(12) HB3 ARG 65 + H LYS 80 OK 15 96 - 16 - 1.8/7124=2, 2159/4.0=2...(7) HG2 PRO 43 + H LYS 80 OK 13 92 - 15 - 2.3/7118=3, 1.8/7124=2...(5) HG3 GLU 56 + H LYS 80 OK 13 99 - 13 - 7140/4.6=2, 8320/8907=1...(5) HB3 GLU 40 + H LYS 80 OK 11 98 - 11 - 4.0/7131=4, 1359/4.6=3 HB3 ARG 25 - H LYS 80 lone 9 93 - 10 - 3.0/7116=2, 1.8/7124=1 HB3 PRO 43 - H LYS 80 poor 7 63 - 12 - 3.0/7118=3, 2.3/7124=2 HG LEU 41 - H LYS 80 lone 7 99 - 7 - 3.7/7116=2 HG3 GLU 13 - H LYS 80 lone 5 73 - 6 - 7260/3.6=1, 7260/5.0=1 HB3 MET 27 - H LYS 80 lone 3 87 - 3 - HB2 GLU 72 - H LYS 80 lone 2 100 - 2 - Peak 7124 from nnoeabs.peaks (1.94, 7.69, 116.91 ppm; 3.14 A): 3 out of 14 assignments used, quality = 0.92: * HB3 LYS 80 + H LYS 80 OK 80 100 - 80 - 4.0=48, 1.8/2635=21...(20) HB VAL 81 + H LYS 80 OK 42 97 - 44 - 3.9/7138=14, 4.5/7132=8...(9) HB VAL 69 + H LYS 80 OK 28 100 - 28 - 2647=6, 2.1/8875=4...(10) HB2 ARG 65 - H LYS 80 OK 17 99 - 17 - 1.8/7123=3, 2151/4.0=2...(8) HG3 PRO 11 - H LYS 80 OK 16 100 - 16 - 71/3.6=2, 2.3/7120=2...(5) HG3 PRO 43 - H LYS 80 OK 15 97 - 16 - 2.3/7118=3, 1.8/7123=2...(5) QE MET 82 - H LYS 80 OK 10 81 - 13 - 6.0/7132=5, 8914/3.6=2 HB2 GLU 56 - H LYS 80 poor 10 76 - 13 - 4.4/7132=2, 3.0/7123=2 HB3 ARG 36 - H LYS 80 lone 9 85 - 10 - 3.0/8879=1 HB2 ARG 25 - H LYS 80 poor 8 73 - 10 - 3.0/7116=2, 1.8/7123=2 HG2 GLU 75 - H LYS 80 lone 6 83 - 7 - 5.0/7117=2, 4.1/8879=1 HG2 GLU 13 - H LYS 80 lone 5 73 - 6 - 7261/3.6=1, 7261/5.0=1 HB2 GLU 75 - H LYS 80 lone 4 63 - 7 - 4.0/7117=2, 3.0/8879=2 QE MET 59 - H LYS 80 lone 4 99 - 4 - Peak 7125 from nnoeabs.peaks (1.40, 7.69, 116.91 ppm; 4.15 A): 3 out of 7 assignments used, quality = 0.98: * HG2 LYS 80 + H LYS 80 OK 93 100 - 93 - 5.0=57, 3.0/2635=27...(22) HG3 LYS 26 + H LYS 80 OK 48 98 - 49 - 2639/4.0=6, 2627/2.9=6...(16) HG2 LYS 26 + H LYS 80 OK 48 98 - 49 - 2639/4.0=6, 2627/2.9=6...(16) QB ALA 61 - H LYS 80 OK 27 100 - 27 - 1986=4, 7142/4.6=3...(10) QB ALA 48 - H LYS 80 OK 18 89 - 20 - 2.1/2614=4, 4.7/7122=3...(8) HG LEU 35 - H LYS 80 lone 8 78 - 10 - 4.3/8879=1, 2639/4.0=1 HB3 LEU 20 - H LYS 80 lone 5 68 - 7 - Peak 7126 from nnoeabs.peaks (1.45, 7.69, 116.91 ppm; 3.18 A): 2 out of 7 assignments used, quality = 0.92: QB ALA 79 + H LYS 80 OK 73 87 - 84 - 3.6=70, 2.9/7112=21...(9) * HG3 LYS 80 + H LYS 80 OK 70 100 - 70 - 5.0=26, 3.0/2635=16...(19) QB ALA 39 - H LYS 80 OK 16 97 - 17 - 3.6/7131=4, 2622=3...(5) HG2 LYS 84 - H LYS 80 OK 13 85 - 16 - 2670/2.9=2, 1.8/2669=2...(6) HG3 LYS 84 - H LYS 80 OK 13 85 - 16 - 2670/2.9=2, 1.8/2669=2...(6) QB ALA 45 - H LYS 80 OK 12 96 - 12 - 7143/4.6=1, 2640/4.0=1...(4) HB3 ARG 16 - H LYS 80 OK 11 100 - 11 - 2613/3.6=1, 2640/4.0=1...(4) Peak 7127 from nnoeabs.peaks (1.56, 7.69, 116.91 ppm; 6.50 A): 3 out of 6 assignments used, quality = 1.00: * HD2 LYS 80 + H LYS 80 OK 100 100 - 100 - 6.0=100 HG3 ARG 65 + H LYS 80 OK 54 100 - 54 - 2641/4.0=9, 2629/2.9=8...(15) HG2 ARG 65 + H LYS 80 OK 54 100 - 54 - 2641/4.0=9, 2629/2.9=8...(15) HG2 ARG 36 - H LYS 80 OK 31 89 - 35 - 3.9/8879=6, 2641/4.0=5...(10) HG3 ARG 36 - H LYS 80 OK 31 89 - 35 - 3.9/8879=6, 2641/4.0=5...(10) HB3 LEU 35 - H LYS 80 OK 15 71 - 20 - 3.0/8879=3, 2641/4.0=2...(8) Peak 7128 from nnoeabs.peaks (1.70, 7.69, 116.91 ppm; 5.02 A): 2 out of 6 assignments used, quality = 0.98: * HD3 LYS 80 + H LYS 80 OK 97 100 - 97 - 6.0=59, 3.5/2635=32...(20) HB2 LYS 26 + H LYS 80 OK 54 97 - 55 - 2.9/7125=8, 2.9/7125=8...(16) HB2 MET 76 - H LYS 80 OK 44 89 - 50 - 3.0/7115=13, 2532/2.9=8...(14) HB2 MET 42 - H LYS 80 OK 26 93 - 28 - 4.8/7118=6, 7145/4.6=4...(9) HG3 ARG 63 - H LYS 80 OK 25 100 - 25 - 2076/3.6=4, 4.0/7119=3...(9) HG2 ARG 31 - H LYS 80 OK 18 99 - 18 - 2642/4.0=2, 953/2.9=2...(5) Peak 7131 from nnoeabs.peaks (8.38, 7.69, 116.91 ppm; 3.34 A): 3 out of 3 assignments used, quality = 0.82: * H VAL 81 + H LYS 80 OK 72 100 - 72 - 4.6=39, 4.7/2635=11...(16) H GLU 40 + H LYS 80 OK 24 97 - 24 - 2645/4.0=4, 2633/2.9=3...(11) H ALA 57 + H LYS 80 OK 17 83 - 21 - 7113/4.5=2, 2645/4.0=2...(7) Peak 7132 from nnoeabs.peaks (8.34, 7.69, 116.91 ppm; 4.10 A): 2 out of 3 assignments used, quality = 0.72: * H MET 82 + H LYS 80 OK 66 100 - 66 - 4.7/7138=19, 7156=18...(11) H ALA 57 + H LYS 80 OK 19 76 - 25 - 7152/4.6=7, 2615/3.6=3...(9) H LEU 29 - H LYS 80 lone 8 99 - 8 - 7152/4.6=3, 2615/3.6=2 Peak 7133 from nnoeabs.peaks (8.38, 8.38, 118.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 81 + H VAL 81 OK 100 100 - 100 Peak 7134 from nnoeabs.peaks (4.20, 8.38, 118.75 ppm; 5.26 A): 5 out of 5 assignments used, quality = 0.93: * HA ALA 77 + H VAL 81 OK 76 100 - 76 - 2576/4.6=24, 2.1/8820=14...(14) HB THR 55 + H VAL 81 OK 44 98 - 45 - 2.1/8896=11, 8906/4.0=8...(11) HA LEU 41 + H VAL 81 OK 25 60 - 42 - 2.9/6537=13, 3.6/7989=10...(11) HA ARG 25 + H VAL 81 OK 23 81 - 29 - 2634/4.7=6, 2646/4.7=5...(8) HA SER 86 + H VAL 81 OK 13 99 - 12 - 7116/4.6=2, 2634/4.7=2...(4) Peak 7135 from nnoeabs.peaks (3.42, 8.38, 118.75 ppm; 4.71 A): 3 out of 3 assignments used, quality = 0.93: * HA VAL 78 + H VAL 81 OK 75 100 - 75 - 2590=19, 3.6/7113=16...(19) HD3 PRO 43 + H VAL 81 OK 53 99 - 53 - 2730/3.9=10, 7154/4.7=9...(17) HA VAL 50 + H VAL 81 OK 42 99 - 43 - 2590=10, 2730/3.9=7...(11) Peak 7138 from nnoeabs.peaks (7.69, 8.38, 118.75 ppm; 3.51 A): 2 out of 2 assignments used, quality = 0.80: * H LYS 80 + H VAL 81 OK 77 100 - 77 - 4.6=45, 2635/4.7=13...(16) H LEU 62 + H VAL 81 OK 14 73 - 19 - 2635/4.7=3, 2623/3.6=3...(7) Peak 7139 from nnoeabs.peaks (4.09, 8.38, 118.75 ppm; 4.39 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 80 + H VAL 81 OK 100 100 - 100 - 3.6=100 HA MET 76 - H VAL 81 OK 36 87 - 42 - 2633=8, 4.3/8820=8...(13) HA3 GLY 47 - H VAL 81 OK 20 100 - 20 - 8097/4.7=6, 2636/4.7=5...(5) HA ARG 31 - H VAL 81 lone 4 65 - 5 - 3.9/7145=1, 2636/4.7=1 Peak 7140 from nnoeabs.peaks (2.05, 8.38, 118.75 ppm; 3.93 A): 3 out of 12 assignments used, quality = 0.95: * HB2 LYS 80 + H VAL 81 OK 84 100 - 84 - 4.7=61, 4.0/7138=22...(12) HG3 GLU 56 + H VAL 81 OK 46 99 - 46 - 8320/4.0=12, 8320/4.0=8...(18) HB3 GLU 40 + H VAL 81 OK 43 98 - 44 - 1359=11, 1.8/1351=9...(9) HG2 PRO 43 - H VAL 81 OK 26 92 - 28 - 2.3/7135=8, 1.8/7141=3...(10) HB3 LYS 26 - H VAL 81 OK 23 100 - 23 - 2.9/7142=4, 2.9/7142=4...(7) HG LEU 41 - H VAL 81 OK 18 99 - 18 - 5.3/6537=5, 3.7/7134=2, ~7978=2 HB3 PRO 43 - H VAL 81 OK 14 63 - 23 - 3.0/7135=7, 2.3/7141=3...(8) HB3 ARG 65 - H VAL 81 OK 13 96 - 14 - 2159/4.7=3, 2625/3.6=2...(4) HB3 ARG 25 - H VAL 81 OK 13 93 - 13 - 3.0/7134=2, 2625/3.6=1...(5) HB2 GLU 72 - H VAL 81 lone 6 100 - 6 - HB3 MET 27 - H VAL 81 lone 6 87 - 7 - 4.3/7568=2 HG3 GLU 13 - H VAL 81 lone 5 73 - 7 - Peak 7141 from nnoeabs.peaks (1.94, 8.38, 118.75 ppm; 3.09 A): 4 out of 14 assignments used, quality = 0.92: HB VAL 81 + H VAL 81 OK 70 97 - 73 - 3.9=48, 2.1/7151=15...(11) * HB3 LYS 80 + H VAL 81 OK 56 100 - 56 - 4.7=29, 4.0/7138=13...(11) HB VAL 69 + H VAL 81 OK 28 100 - 28 - 2657=7, 2.1/7151=5...(10) HB2 GLU 56 + H VAL 81 OK 20 76 - 26 - 4.4/7152=4, 3.0/7140=3...(11) HG3 PRO 11 - H VAL 81 OK 16 100 - 16 - 70/3.0=3, 2.3/7148=2...(6) HG3 PRO 43 - H VAL 81 OK 15 97 - 16 - 2.3/7135=4, 1.8/7140=2 QE MET 82 - H VAL 81 OK 14 81 - 17 - 8916/4.0=4, 6.0/7158=4...(4) HB3 ARG 36 - H VAL 81 OK 12 85 - 14 - 3.0/7148=2, 4.6/7855=2...(4) HB2 ARG 65 - H VAL 81 lone 8 99 - 8 - 2151/4.7=2, 2626/3.6=1 HB2 ARG 25 - H VAL 81 lone 5 73 - 7 - 3.0/7134=1 QE MET 59 - H VAL 81 lone 5 99 - 5 - HG2 GLU 75 - H VAL 81 lone 5 83 - 6 - HB2 GLU 75 - H VAL 81 lone 3 63 - 5 - 3.0/7148=1 HG2 GLU 13 - H VAL 81 lone 3 73 - 3 - Peak 7142 from nnoeabs.peaks (1.40, 8.38, 118.75 ppm; 4.94 A): 4 out of 7 assignments used, quality = 0.96: * HG2 LYS 80 + H VAL 81 OK 78 100 - 79 - 5.0/7138=26, 3.0/2645=21...(13) HG3 LYS 26 + H VAL 81 OK 43 98 - 44 - 2639/4.7=7, 2627/3.6=6...(12) HG2 LYS 26 + H VAL 81 OK 43 98 - 44 - 2639/4.7=7, 2627/3.6=6...(12) QB ALA 61 + H VAL 81 OK 38 100 - 38 - 8899/4.0=7, 3.6/7138=6...(11) QB ALA 48 - H VAL 81 OK 16 89 - 18 - 4.7/7139=3, 8899/4.0=3...(6) HG LEU 35 - H VAL 81 OK 12 78 - 15 - 7400/3.0=2, 4.3/7148=2...(7) HB3 LEU 20 - H VAL 81 poor 8 68 - 12 - 8899/4.0=2 Peak 7143 from nnoeabs.peaks (1.45, 8.38, 118.75 ppm; 4.78 A): 3 out of 7 assignments used, quality = 0.96: * HG3 LYS 80 + H VAL 81 OK 75 100 - 75 - 5.0/7138=24, 3.0/2645=20...(13) QB ALA 79 + H VAL 81 OK 63 87 - 73 - 3.6/7138=33, 2618/3.6=21...(13) QB ALA 39 + H VAL 81 OK 56 97 - 58 - 2.9/6516=11, 1342=10...(20) QB ALA 45 - H VAL 81 OK 39 96 - 41 - 8073/4.0=12, 8073/4.0=8...(12) HB3 ARG 16 - H VAL 81 OK 28 100 - 28 - 8898/4.0=4, 2640/4.7=2...(10) HG3 LYS 84 - H VAL 81 OK 18 85 - 21 - 2670/3.6=4, 2640/4.7=4...(5) HG2 LYS 84 - H VAL 81 OK 18 85 - 21 - 2670/3.6=4, 2640/4.7=4...(5) Peak 7145 from nnoeabs.peaks (1.70, 8.38, 118.75 ppm; 6.11 A): 3 out of 6 assignments used, quality = 0.95: * HD3 LYS 80 + H VAL 81 OK 83 100 - 83 - 6.0/7138=30, 3.5/2645=25...(12) HB2 LYS 26 + H VAL 81 OK 46 97 - 48 - 2642/4.7=9, 2.9/7142=8...(9) HB2 MET 42 + H VAL 81 OK 43 93 - 46 - 3.8/7989=12, 4.8/7135=11...(15) HB2 MET 76 - H VAL 81 OK 33 89 - 38 - 3.0/7139=11, 2532/3.6=10...(6) HG3 ARG 63 - H VAL 81 OK 16 100 - 16 - 7128/4.6=3, 2642/4.7=2...(5) HG2 ARG 31 - H VAL 81 OK 15 99 - 15 - 2642/4.7=3, 7128/4.6=3...(4) Peak 7148 from nnoeabs.peaks (3.73, 8.38, 118.75 ppm; 3.68 A): 1 out of 7 assignments used, quality = 1.00: * HA VAL 81 + H VAL 81 OK 100 100 - 100 - 3.0=100 HA ALA 57 - H VAL 81 OK 30 71 - 43 - 3.0/7152=10, 2.1/1879=6...(16) HA ARG 36 - H VAL 81 OK 24 96 - 25 - 3.6/7855=4, 2732/3.9=2...(10) HD2 PRO 11 - H VAL 81 OK 21 87 - 25 - 2732/3.9=3, 2738/4.0=3...(11) HA ILE 19 - H VAL 81 OK 20 100 - 20 - 2724=4, 2738/4.0=2...(8) HA GLU 75 - H VAL 81 OK 15 99 - 16 - 8879/4.6=2, 8769/7113=2...(6) HA LEU 35 - H VAL 81 poor 10 83 - 12 - 1073/6501=2 Peak 7149 from nnoeabs.peaks (1.93, 8.38, 118.75 ppm; 2.99 A): 4 out of 13 assignments used, quality = 0.92: * HB VAL 81 + H VAL 81 OK 69 100 - 69 - 3.9=44, 2.1/7151=14...(11) HB3 LYS 80 + H VAL 81 OK 51 97 - 52 - 4.7=27, 4.0/7138=12...(11) HB VAL 69 + H VAL 81 OK 26 98 - 26 - 2657=6, 2.1/7151=5...(9) HB2 GLU 56 + H VAL 81 OK 25 96 - 26 - 4.4/7152=4, 8323/4.0=3...(11) QE MET 82 - H VAL 81 OK 18 97 - 18 - 8916/4.0=5, 2791/4.7=4...(4) QE MET 42 - H VAL 81 OK 15 73 - 21 - 8021/4.0=5, 8021/4.0=4...(6) HB3 ARG 36 - H VAL 81 OK 14 99 - 14 - 3.0/7148=2, 4.6/7855=2...(4) HG3 PRO 11 - H VAL 81 OK 13 92 - 15 - 70/3.0=2, 2.3/7148=2...(6) HG3 PRO 43 - H VAL 81 OK 11 78 - 14 - 2.3/7135=4, 1.8/7140=2 HB2 PRO 43 - H VAL 81 OK 10 76 - 13 - 3.0/7135=4, 2.3/7140=2 HB2 ARG 25 - H VAL 81 lone 7 95 - 7 - 3.0/7134=1 HB2 ARG 65 - H VAL 81 lone 6 87 - 7 - 2638/4.7=1, 2626/3.6=1 QE MET 59 - H VAL 81 lone 5 100 - 5 - Peak 7150 from nnoeabs.peaks (0.96, 8.38, 118.75 ppm; 3.31 A): 2 out of 5 assignments used, quality = 0.94: * QG1 VAL 81 + H VAL 81 OK 84 100 - 84 - 4.0=56, 2.1/2731=19...(14) QG2 VAL 81 + H VAL 81 OK 64 78 - 82 - 4.0=56, 2.1/2731=19...(13) QG1 VAL 69 - H VAL 81 OK 30 99 - 30 - 2.1/2657=6, 2743=4...(11) QG2 VAL 69 - H VAL 81 OK 26 95 - 28 - 2.1/2657=6, 2.1/2743=4...(10) HG13 ILE 38 - H VAL 81 poor 7 60 - 11 - 4.6/6501=3, 3.8/7873=2 Peak 7151 from nnoeabs.peaks (0.94, 8.38, 118.75 ppm; 3.11 A): 3 out of 3 assignments used, quality = 0.93: * QG2 VAL 81 + H VAL 81 OK 77 100 - 77 - 4.0=46, 2.1/2731=17...(13) QG1 VAL 81 + H VAL 81 OK 61 78 - 78 - 4.0=46, 2.1/2731=17...(13) QG1 VAL 69 + H VAL 81 OK 26 92 - 28 - 2.1/2657=5, 2743=5...(10) Peak 7152 from nnoeabs.peaks (8.34, 8.38, 118.75 ppm; 3.13 A): 2 out of 3 assignments used, quality = 0.67: * H MET 82 + H VAL 81 OK 55 100 - 55 - 7158=31, 2736/3.9=9...(7) H ALA 57 + H VAL 81 OK 26 76 - 35 - 2736/3.9=4, 2729/3.0=4...(15) H LEU 29 - H VAL 81 lone 9 99 - 9 - 2736/3.9=2, 2742/4.0=2...(4) Peak 7153 from nnoeabs.peaks (8.34, 8.34, 114.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 82 + H MET 82 OK 100 100 - 100 Peak 7154 from nnoeabs.peaks (3.42, 8.34, 114.84 ppm; 4.75 A): 3 out of 3 assignments used, quality = 0.89: * HA VAL 78 + H MET 82 OK 58 100 - 58 - 2730/4.5=12, 7135/4.7=11...(11) HD3 PRO 43 + H MET 82 OK 58 99 - 58 - 2730/4.5=9, 8891/4.1=8...(18) HA VAL 50 + H MET 82 OK 38 99 - 38 - 2730/4.5=7, 8891/4.1=7...(9) Peak 7155 from nnoeabs.peaks (4.03, 8.34, 114.84 ppm; 4.58 A): 7 out of 11 assignments used, quality = 0.89: * HA ALA 79 + H MET 82 OK 60 100 - 61 - 2615=25, 3.6/7132=23...(7) HA ILE 33 + H MET 82 OK 22 100 - 22 - 4.2/7703=5, 2766/4.0=3...(5) HA ALA 48 + H MET 82 OK 20 99 - 20 - 2615=8, 2766/4.0=3...(6) HD3 PRO 11 + H MET 82 OK 20 100 - 21 - 30/3.6=5, 1.8/7159=4...(5) HA PHE 74 + H MET 82 OK 20 100 - 20 - 7648/4.1=3, 8768/3.6=3...(7) HA THR 30 + H MET 82 OK 19 100 - 19 - 3.0/6353=6, 7648/4.1=2...(5) HA ALA 61 + H MET 82 OK 10 83 - 12 - 3.6/7156=4, 8445/4.1=2 HA3 GLY 44 - H MET 82 poor 8 76 - 11 - 4.9/8909=6, 8054/6.0=1 HA ARG 63 - H MET 82 lone 5 99 - 5 - HA2 GLY 32 - H MET 82 lone 4 97 - 4 - HB3 SER 24 - H MET 82 lone 3 60 - 5 - Peak 7156 from nnoeabs.peaks (7.69, 8.34, 114.84 ppm; 5.41 A): 2 out of 2 assignments used, quality = 0.88: * H LYS 80 + H MET 82 OK 86 100 - 86 - 7132=35, 7138/4.7=32...(14) H LEU 62 + H MET 82 OK 16 73 - 22 - 7138/4.7=6, 8907/4.1=5...(5) Peak 7158 from nnoeabs.peaks (8.38, 8.34, 114.84 ppm; 2.60 A): 2 out of 3 assignments used, quality = 0.46: * H VAL 81 + H MET 82 OK 37 100 - 37 - 4.7=17, 3.9/2736=6...(6) H ALA 57 + H MET 82 OK 14 83 - 17 - 2737/4.1=3, 2743/4.1=2...(6) H GLU 40 - H MET 82 lone 9 97 - 9 - 6519/3.6=2, 2737/4.1=2...(5) Peak 7159 from nnoeabs.peaks (3.73, 8.34, 114.84 ppm; 4.25 A): 1 out of 7 assignments used, quality = 1.00: * HA VAL 81 + H MET 82 OK 100 100 - 100 - 3.6=100 HA ALA 57 - H MET 82 OK 27 71 - 39 - 3.0/7158=11, 2738/4.1=5...(11) HD2 PRO 11 - H MET 82 OK 19 87 - 22 - 2738/4.1=4, 2732/4.5=4...(6) HA GLU 75 - H MET 82 OK 19 99 - 19 - 3.0/7165=2, 2484/4.0=2...(10) HA ARG 36 - H MET 82 OK 19 96 - 20 - 2732/4.5=3, 2738/4.1=3...(6) HA ILE 19 - H MET 82 OK 18 100 - 18 - 2729=4, 8928/4.6=2...(6) HA LEU 35 - H MET 82 poor 10 83 - 11 - 8928/4.6=1, 7792/4.1=1 Peak 7160 from nnoeabs.peaks (1.93, 8.34, 114.84 ppm; 3.47 A): 3 out of 13 assignments used, quality = 0.94: * HB VAL 81 + H MET 82 OK 76 100 - 76 - 4.5=47, 3.9/7158=15...(13) QE MET 82 + H MET 82 OK 65 97 - 67 - 6.0=19, 2792/3.0=15...(11) HB3 LYS 80 + H MET 82 OK 32 97 - 34 - 4.0/7132=12, 4.7/7158=11...(6) HB2 GLU 56 - H MET 82 OK 27 96 - 28 - 4.4/7158=5, 8323/4.1=4...(11) QE MET 42 - H MET 82 OK 24 73 - 33 - 8021/4.1=7, 7997=5...(9) HB2 PRO 43 - H MET 82 OK 22 76 - 29 - 3.0/7154=6, 1.8/7164=5...(11) HB VAL 69 - H MET 82 OK 20 98 - 20 - 2.1/7162=4, 2.1/7161=3...(7) HG3 PRO 43 - H MET 82 OK 18 78 - 24 - 2.3/7154=7, 2.3/7164=4...(8) HG3 PRO 11 - H MET 82 OK 14 92 - 15 - 70/3.6=3, 2.3/7155=2...(5) HB3 ARG 36 - H MET 82 OK 12 99 - 12 - 8323/4.1=2, 3.0/7159=2 QE MET 59 - H MET 82 lone 10 100 - 10 - HB2 ARG 25 - H MET 82 lone 5 95 - 5 - HB2 ARG 65 - H MET 82 lone 4 87 - 5 - Peak 7161 from nnoeabs.peaks (0.96, 8.34, 114.84 ppm; 3.79 A): 2 out of 5 assignments used, quality = 0.98: * QG1 VAL 81 + H MET 82 OK 94 100 - 94 - 4.1=77, 2.1/2736=20...(16) QG2 VAL 81 + H MET 82 OK 71 78 - 91 - 4.1=77, 2.1/2736=20...(13) QG1 VAL 69 - H MET 82 OK 25 99 - 25 - 2748=3, 2727/3.6=3...(10) QG2 VAL 69 - H MET 82 OK 23 95 - 25 - 2727/3.6=3, 2.1/2748=3...(8) HG13 ILE 38 - H MET 82 lone 6 60 - 10 - 3.0/7165=2 Peak 7162 from nnoeabs.peaks (0.94, 8.34, 114.84 ppm; 3.62 A): 2 out of 3 assignments used, quality = 0.96: * QG2 VAL 81 + H MET 82 OK 88 100 - 88 - 4.1=68, 2.1/2736=19...(15) QG1 VAL 81 + H MET 82 OK 70 78 - 90 - 4.1=68, 2.1/2736=19...(15) QG1 VAL 69 - H MET 82 OK 22 92 - 24 - 2748=4, 2728/3.6=3...(9) Peak 7163 from nnoeabs.peaks (4.58, 8.34, 114.84 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 82 + H MET 82 OK 100 100 - 100 - 3.0=100 HA ARG 66 - H MET 82 OK 22 99 - 22 - 7172/4.6=4, 2768/4.0=3...(10) HA ASN 12 - H MET 82 OK 18 100 - 18 - 2768/4.0=3, 2784/4.9=2...(10) Peak 7164 from nnoeabs.peaks (2.09, 8.34, 114.84 ppm; 3.38 A): 7 out of 10 assignments used, quality = 0.93: * HB2 MET 82 + H MET 82 OK 78 100 - 78 - 4.0=60, 2.9/7167=15...(8) HB3 PRO 43 + H MET 82 OK 26 93 - 28 - 3.0/7154=6, 2751/3.0=3...(12) QE MET 27 + H MET 82 OK 19 99 - 19 - 835/4.0=2, 7568=2...(7) HB3 GLU 13 + H MET 82 OK 19 100 - 19 - 2758=4, 2759/3.0=4...(6) HG2 PRO 43 + H MET 82 OK 15 65 - 23 - 2.3/7154=6, 2.3/7168=2...(10) HB2 LEU 41 + H MET 82 OK 11 78 - 14 - 7173/4.6=3, 4.0/7169=2...(4) HG3 GLU 13 + H MET 82 OK 11 87 - 12 - 3.0/2758=3, 2751/3.0=2...(5) HB ILE 38 - H MET 82 poor 10 89 - 11 - 1293/3.6=1, 8895/4.1=1 HB3 GLU 75 - H MET 82 lone 8 76 - 10 - 3.0/7159=2, 2769/4.0=1 HB3 ARG 65 - H MET 82 lone 2 57 - 3 - Peak 7165 from nnoeabs.peaks (2.12, 8.34, 114.84 ppm; 3.37 A): 6 out of 10 assignments used, quality = 0.90: * HB3 MET 82 + H MET 82 OK 79 100 - 79 - 4.0=60, 2.9/7167=15...(8) HB2 LEU 41 + H MET 82 OK 16 97 - 17 - 1389/4.6=3, 2752/3.0=3...(7) HB2 MET 27 + H MET 82 OK 15 100 - 15 - 807/4.0=3, 2752/3.0=2...(7) HB3 GLN 83 + H MET 82 OK 14 76 - 19 - 4.0/7171=14, 2752/3.0=1 HB2 GLN 83 + H MET 82 OK 14 73 - 19 - 4.0/7171=14, 2752/3.0=1 HB3 GLU 75 + H MET 82 OK 12 97 - 12 - 3.0/7159=2, 2752/3.0=2...(5) HB ILE 38 - H MET 82 poor 10 90 - 11 - 1293/3.6=1, 2752/3.0=1 HB3 MET 59 - H MET 82 lone 9 87 - 10 - 2752/3.0=1, 3.8/6771=1 QE MET 27 - H MET 82 poor 9 65 - 13 - 835/4.0=1, 7568=1, 7581/4.1=1 HG2 ARG 16 - H MET 82 lone 7 92 - 8 - 3.0/8909=2, 2752/3.0=1 Peak 7166 from nnoeabs.peaks (2.48, 8.34, 114.84 ppm; 3.47 A): 4 out of 4 assignments used, quality = 0.87: * HG2 MET 82 + H MET 82 OK 72 100 - 72 - 4.9=34, 1.8/7167=20...(11) HB VAL 53 + H MET 82 OK 29 92 - 31 - 2.1/8908=7, 8893/4.1=5...(11) HB2 GLU 49 + H MET 82 OK 24 100 - 24 - 8126/4.1=5, 8126/4.1=5...(8) HG3 GLN 71 + H MET 82 OK 15 96 - 15 - 2753/3.0=2, 8893/4.1=2...(6) Peak 7167 from nnoeabs.peaks (2.71, 8.34, 114.84 ppm; 3.96 A): 3 out of 4 assignments used, quality = 0.88: * HG3 MET 82 + H MET 82 OK 83 100 - 83 - 4.9=51, 1.8/2775=25...(13) HE3 LYS 51 + H MET 82 OK 16 99 - 17 - 2754/3.0=4, 2772/4.0=3...(6) HE2 LYS 51 + H MET 82 OK 16 99 - 16 - 2754/3.0=4, 2772/4.0=3...(6) HB3 ASP 85 - H MET 82 lone 7 100 - 7 - 2754/3.0=2, 2772/4.0=1 Peak 7168 from nnoeabs.peaks (1.92, 8.34, 114.84 ppm; 3.47 A): 3 out of 15 assignments used, quality = 0.95: HB VAL 81 + H MET 82 OK 74 97 - 76 - 4.5=47, 3.9/7158=15...(12) * QE MET 82 + H MET 82 OK 67 100 - 67 - 6.0=19, 2792/3.0=16...(11) QE MET 42 + H MET 82 OK 36 93 - 39 - 8021/4.1=8, 7997=7...(9) HB2 GLU 56 - H MET 82 OK 29 100 - 29 - 4.4/7158=5, 8323/4.1=4...(12) HB2 PRO 43 - H MET 82 OK 28 95 - 29 - 3.0/7154=6, 1.8/7164=5...(11) HB3 LYS 80 - H MET 82 OK 27 81 - 33 - 4.0/7132=12, 4.7/7158=11...(6) HB VAL 69 - H MET 82 OK 16 85 - 19 - 2.1/7162=4, 2.1/7161=3...(6) HB VAL 67 - H MET 82 OK 15 76 - 20 - 8569/3.0=4, ~8571=3...(7) HB3 ARG 36 - H MET 82 OK 12 100 - 12 - 8323/4.1=2, 3.0/7159=2...(4) HB ILE 33 - H MET 82 poor 10 81 - 12 - 3.2/7703=3, 3.0/7155=2 HG3 PRO 11 - H MET 82 poor 10 71 - 14 - 70/3.6=2, 2.3/7155=2...(5) QE MET 59 - H MET 82 lone 9 95 - 10 - HB2 MET 59 - H MET 82 poor 9 81 - 11 - 1.8/7165=2, 3.8/6771=1 HB2 ARG 25 - H MET 82 lone 5 100 - 5 - HB2 ARG 65 - H MET 82 lone 3 63 - 4 - Peak 7169 from nnoeabs.peaks (7.50, 8.34, 114.84 ppm; 3.45 A): 3 out of 4 assignments used, quality = 0.76: * H GLN 83 + H MET 82 OK 66 100 - 66 - 4.6=41, 7173/4.0=7...(13) H HIS 68 + H MET 82 OK 20 99 - 20 - 8581/3.0=7, 8885/4.7=2...(6) H LEU 41 + H MET 82 OK 13 76 - 17 - 6537/4.7=3, 4.6/7158=3...(7) H PHE 74 - H MET 82 poor 6 60 - 10 - 3.0/7155=2, 8746/4.1=2...(4) Peak 7170 from nnoeabs.peaks (7.50, 7.50, 119.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 83 + H GLN 83 OK 100 100 - 100 Peak 7171 from nnoeabs.peaks (8.34, 7.50, 119.07 ppm; 3.33 A): 2 out of 3 assignments used, quality = 0.67: * H MET 82 + H GLN 83 OK 62 100 - 62 - 4.6=37, 4.0/7173=7...(13) H LEU 29 + H GLN 83 OK 12 99 - 12 - 2749/3.6=3, 2767/4.7=2...(4) H ALA 57 - H GLN 83 poor 10 76 - 13 - 2749/3.6=3, 2767/4.7=2...(4) Peak 7172 from nnoeabs.peaks (4.58, 7.50, 119.07 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 82 + H GLN 83 OK 100 100 - 100 - 3.6=100 HA ARG 66 - H GLN 83 OK 36 99 - 36 - 3.6/6921=7, 3.0/7185=6...(11) HA ASN 12 - H GLN 83 OK 12 100 - 12 - 2768/4.7=2, 7163/4.6=2 Peak 7173 from nnoeabs.peaks (2.09, 7.50, 119.07 ppm; 3.65 A): 6 out of 10 assignments used, quality = 0.86: * HB2 MET 82 + H GLN 83 OK 65 100 - 65 - 4.7=48, 4.0/7171=17...(5) HB2 LEU 41 + H GLN 83 OK 32 78 - 42 - 1389=6, 1390/3.0=5...(15) QE MET 27 + H GLN 83 OK 13 99 - 13 - 835/4.7=2, 7568/4.6=2 HB3 PRO 43 + H GLN 83 OK 13 93 - 14 - 2751/3.6=3, 2769/4.7=2...(4) HB ILE 38 + H GLN 83 OK 11 89 - 12 - 3.0/1290=2, 3.2/7869=1...(5) HB3 GLU 13 + H GLN 83 OK 11 100 - 11 - 2759/3.6=4, 2758/4.6=2 HG2 PRO 43 - H GLN 83 poor 7 65 - 10 - 2751/3.6=2, 2769/4.7=1...(5) HB3 GLU 75 - H GLN 83 lone 6 76 - 8 - 3.0/8928=2, 2769/4.7=1 HG3 GLU 13 - H GLN 83 lone 5 87 - 6 - 2751/3.6=2, 2769/4.7=1 HB3 ARG 65 - H GLN 83 lone 4 57 - 7 - 4.3/7185=4 Peak 7174 from nnoeabs.peaks (2.12, 7.50, 119.07 ppm; 3.11 A): 5 out of 10 assignments used, quality = 0.94: HB3 GLN 83 + H GLN 83 OK 57 76 - 75 - 4.0=45, 1.8/2817=12...(12) HB2 GLN 83 + H GLN 83 OK 55 73 - 75 - 4.0=45, 1.8/2817=12...(12) * HB3 MET 82 + H GLN 83 OK 46 100 - 46 - 4.7=30, 4.0/7171=12...(5) HB2 LEU 41 + H GLN 83 OK 32 97 - 33 - 1389=5, 1390/3.0=5...(15) HB3 MET 59 + H GLN 83 OK 15 87 - 17 - 1917/3.0=4, 3.0/7178=3...(5) HB2 MET 27 - H GLN 83 lone 8 100 - 8 - 807/4.7=2, 2752/3.6=2 HB ILE 38 - H GLN 83 lone 8 90 - 9 - 3.0/1290=1 HG2 ARG 16 - H GLN 83 lone 7 92 - 8 - 3.0/8935=2, ~8937=2 HB3 GLU 75 - H GLN 83 lone 7 97 - 7 - 2752/3.6=1, 3.0/8928=1 QE MET 27 - H GLN 83 lone 4 65 - 7 - Peak 7175 from nnoeabs.peaks (2.48, 7.50, 119.07 ppm; 5.72 A): 4 out of 4 assignments used, quality = 0.89: * HG2 MET 82 + H GLN 83 OK 67 100 - 67 - 4.9/7171=29, 2.9/7173=19...(11) HB VAL 53 + H GLN 83 OK 32 92 - 35 - 7166/4.6=8, 2753/3.6=8...(6) HB2 GLU 49 + H GLN 83 OK 32 100 - 32 - 7166/4.6=7, 2753/3.6=6...(6) HG3 GLN 71 + H GLN 83 OK 28 96 - 29 - 2753/3.6=5, 7166/4.6=4...(9) Peak 7177 from nnoeabs.peaks (1.92, 7.50, 119.07 ppm; 4.62 A): 4 out of 15 assignments used, quality = 0.94: * QE MET 82 + H GLN 83 OK 65 100 - 65 - 2792/3.6=23, 6.0/7171=15...(10) HB VAL 81 + H GLN 83 OK 63 97 - 65 - 4.5/7171=23, 2.1/8936=15...(8) HB VAL 67 + H GLN 83 OK 33 76 - 44 - 4.0/6921=9, 2.1/2288=8...(9) HB2 MET 59 + H GLN 83 OK 33 81 - 41 - ~1917=7, 1908/3.0=6...(14) HB3 LYS 80 - H GLN 83 OK 29 81 - 36 - 3.0/8927=16, 4.7/8885=10...(5) QE MET 59 - H GLN 83 OK 29 95 - 30 - 1941/3.0=7, ~1933=4...(9) QE MET 42 - H GLN 83 OK 29 93 - 31 - 7997/4.6=10, 2773/4.7=3...(9) HB2 PRO 43 - H GLN 83 OK 23 95 - 24 - 2773/4.7=4, 1.8/7173=4...(8) HB VAL 69 - H GLN 83 OK 19 85 - 22 - 2.1/8936=5, 4.0/6935=4...(5) HB2 GLU 56 - H GLN 83 OK 18 100 - 18 - 4.4/7171=4, 1848/4.6=3...(5) HB3 ARG 36 - H GLN 83 OK 11 100 - 11 - 3.0/8928=2, 7168/4.6=1 HB2 ARG 65 - H GLN 83 poor 8 63 - 14 - 4.3/7185=6, 2156/4.6=2 HB ILE 33 - H GLN 83 lone 7 81 - 9 - 2773/4.7=1, 2755/3.6=1 HG3 PRO 11 - H GLN 83 lone 7 71 - 10 - 2.3/8928=2, 7160/4.6=1 HB2 ARG 25 - H GLN 83 lone 5 100 - 5 - Peak 7178 from nnoeabs.peaks (4.25, 7.50, 119.07 ppm; 3.06 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 83 + H GLN 83 OK 100 100 - 100 - 3.0=100 HA LEU 41 - H GLN 83 OK 22 87 - 25 - 3.0/7173=4, 1380=3...(11) HA MET 59 - H GLN 83 OK 16 96 - 17 - 3.0/7179=2, 1898/4.0=2...(8) HA ALA 15 - H GLN 83 lone 2 93 - 2 - Peak 7179 from nnoeabs.peaks (2.15, 7.50, 119.07 ppm; 2.91 A): 4 out of 7 assignments used, quality = 0.94: HB3 GLN 83 + H GLN 83 OK 68 100 - 68 - 4.0=37, 1.8/2817=10...(12) * HB2 GLN 83 + H GLN 83 OK 68 100 - 68 - 4.0=37, 1.8/2817=10...(12) HB3 MET 82 + H GLN 83 OK 28 73 - 39 - 4.7=24, 4.0/7171=10...(5) HB3 MET 59 + H GLN 83 OK 15 99 - 16 - 1917/3.0=4, 3.0/7178=3...(5) HG2 ARG 16 - H GLN 83 lone 7 98 - 7 - 3.0/8935=1, ~8937=1, 2802/3.0=1 HB2 MET 27 - H GLN 83 lone 5 83 - 6 - 807/4.7=1 HB3 LEU 17 - H GLN 83 lone 2 81 - 2 - Peak 7180 from nnoeabs.peaks (2.15, 7.50, 119.07 ppm; 2.91 A): 4 out of 7 assignments used, quality = 0.94: * HB3 GLN 83 + H GLN 83 OK 68 100 - 68 - 4.0=37, 1.8/2817=10...(12) HB2 GLN 83 + H GLN 83 OK 68 100 - 68 - 4.0=37, 1.8/2817=10...(12) HB3 MET 82 + H GLN 83 OK 29 76 - 39 - 4.7=24, 4.0/7171=10...(5) HB3 MET 59 + H GLN 83 OK 16 100 - 16 - 1917/3.0=4, 3.0/7178=3...(5) HG2 ARG 16 - H GLN 83 lone 7 99 - 7 - 3.0/8935=1, ~8937=1, 2802/3.0=1 HB2 MET 27 - H GLN 83 lone 5 85 - 6 - 807/4.7=1 HB3 LEU 17 - H GLN 83 lone 2 78 - 2 - Peak 7181 from nnoeabs.peaks (2.38, 7.50, 119.07 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.94: HG3 GLN 83 + H GLN 83 OK 75 100 - 75 - 5.0=35, 2803/3.0=14...(12) * HG2 GLN 83 + H GLN 83 OK 75 100 - 75 - 5.0=35, 2803/3.0=14...(12) HB2 GLU 64 - H GLN 83 lone 7 97 - 7 - 7207/4.6=3, 2803/3.0=1 HG3 GLU 72 - H GLN 83 lone 4 100 - 4 - Peak 7182 from nnoeabs.peaks (2.38, 7.50, 119.07 ppm; 3.55 A): 2 out of 5 assignments used, quality = 0.94: * HG3 GLN 83 + H GLN 83 OK 75 100 - 75 - 5.0=35, 2803/3.0=14...(12) HG2 GLN 83 + H GLN 83 OK 75 100 - 75 - 5.0=35, 2803/3.0=14...(12) HB2 GLU 64 - H GLN 83 lone 7 96 - 7 - 7207/4.6=3, 2803/3.0=1 HB3 GLN 71 - H GLN 83 lone 4 57 - 7 - 3.0/7175=2, 4.6/7185=1 HG3 GLU 72 - H GLN 83 lone 4 100 - 4 - Peak 7185 from nnoeabs.peaks (8.20, 7.50, 119.07 ppm; 3.83 A): 4 out of 7 assignments used, quality = 0.89: * H LYS 84 + H GLN 83 OK 80 100 - 80 - 4.6=57, 7204/3.0=29...(10) H ARG 66 + H GLN 83 OK 33 98 - 33 - 3.0/7172=7, 4.6/6921=5...(8) H THR 30 + H GLN 83 OK 11 90 - 12 - 4.5/7171=3, 6353/4.6=3 HE22 GLN 71 + H GLN 83 OK 11 83 - 13 - 3.5/7175=2, 2807/3.0=2...(4) H LEU 20 - H GLN 83 lone 9 92 - 9 - 3.6/8928=2, 2807/3.0=2 H GLY 52 - H GLN 83 lone 8 100 - 8 - H VAL 53 - H GLN 83 lone 4 63 - 7 - 4.0/7175=3 Peak 7186 from nnoeabs.peaks (6.81, 6.81, 112.35 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 83 + HE21 GLN 83 OK 100 100 - 100 HD21 ASN 28 - HD21 ASN 28 OK 31 31 - 100 Peak 7191 from nnoeabs.peaks (2.38, 6.81, 112.35 ppm; 4.38 A): 2 out of 8 assignments used, quality = 1.00: * HG2 GLN 83 + HE21 GLN 83 OK 100 100 - 100 - 3.5=100 HG3 GLN 83 + HE21 GLN 83 OK 100 100 - 100 - 3.5=100 HB2 GLU 64 - HE21 GLN 83 lone 4 97 - 4 - HG3 GLU 72 - HE21 GLN 83 lone 3 100 - 3 - HG2 GLN 83 - HD21 ASN 28 lone 2 59 - 3 - HG3 GLN 83 - HD21 ASN 28 lone 2 59 - 3 - HB2 GLU 64 - HD21 ASN 28 lone 2 53 - 3 - ~7601=1 HG3 GLU 72 - HD21 ASN 28 lone 1 59 - 1 - Peak 7192 from nnoeabs.peaks (2.38, 6.81, 112.35 ppm; 4.38 A): 2 out of 10 assignments used, quality = 1.00: * HG3 GLN 83 + HE21 GLN 83 OK 100 100 - 100 - 3.5=100 HG2 GLN 83 + HE21 GLN 83 OK 100 100 - 100 - 3.5=100 HB2 GLU 64 - HE21 GLN 83 lone 4 96 - 4 - HG3 GLU 72 - HE21 GLN 83 lone 3 100 - 3 - HB3 GLN 71 - HE21 GLN 83 lone 3 57 - 5 - 4.6/8669=2 HG3 GLN 83 - HD21 ASN 28 lone 2 59 - 3 - HG2 GLN 83 - HD21 ASN 28 lone 2 59 - 3 - HB2 GLU 64 - HD21 ASN 28 lone 2 52 - 3 - ~7601=1 HB3 GLN 71 - HD21 ASN 28 lone 1 27 - 4 - ~2359=1 HG3 GLU 72 - HD21 ASN 28 lone 1 59 - 1 - Peak 7193 from nnoeabs.peaks (7.60, 6.81, 112.35 ppm; 2.40 A): 1 out of 8 assignments used, quality = 1.00: * HE22 GLN 83 + HE21 GLN 83 OK 100 100 - 100 - 1.7=100 HD22 ASN 12 - HE21 GLN 83 lone 5 95 - 5 - 6036=2 HD22 ASN 12 - HD21 ASN 28 lone 5 51 - 9 - 6036=2, 6035/3.5=2, ~6029=1 H MET 59 - HE21 GLN 83 lone 4 97 - 5 - HE22 GLN 83 - HD21 ASN 28 lone 2 59 - 3 - H MET 27 - HE21 GLN 83 lone 1 73 - 1 - H MET 27 - HD21 ASN 28 lone 1 36 - 1 - H MET 59 - HD21 ASN 28 lone 0 53 - 1 - Peak 7194 from nnoeabs.peaks (7.60, 7.60, 112.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 83 + HE22 GLN 83 OK 100 100 - 100 Peak 7199 from nnoeabs.peaks (2.38, 7.60, 112.35 ppm; 4.24 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLN 83 + HE22 GLN 83 OK 100 100 - 100 - 3.5=100 HG3 GLN 83 + HE22 GLN 83 OK 100 100 - 100 - 3.5=100 HB2 GLU 64 - HE22 GLN 83 lone 4 97 - 4 - HG3 GLU 72 - HE22 GLN 83 lone 3 100 - 3 - Peak 7200 from nnoeabs.peaks (2.38, 7.60, 112.35 ppm; 4.24 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLN 83 + HE22 GLN 83 OK 100 100 - 100 - 3.5=100 HG2 GLN 83 + HE22 GLN 83 OK 100 100 - 100 - 3.5=100 HB2 GLU 64 - HE22 GLN 83 lone 4 96 - 4 - HG3 GLU 72 - HE22 GLN 83 lone 3 100 - 3 - HB3 GLN 71 - HE22 GLN 83 lone 1 57 - 2 - Peak 7201 from nnoeabs.peaks (6.81, 7.60, 112.35 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HE21 GLN 83 + HE22 GLN 83 OK 100 100 - 100 - 1.7=100 HD21 ASN 12 - HE22 GLN 83 lone 5 100 - 5 - 6030=2 HD21 ASN 28 - HE22 GLN 83 lone 2 65 - 3 - HD2 HIS 68 - HE22 GLN 83 lone 0 100 - 0 - Peak 7202 from nnoeabs.peaks (8.20, 8.20, 122.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 84 + H LYS 84 OK 100 100 - 100 Peak 7203 from nnoeabs.peaks (7.50, 8.20, 122.12 ppm; 4.06 A): 3 out of 4 assignments used, quality = 0.90: * H GLN 83 + H LYS 84 OK 86 100 - 86 - 4.6=67, 3.0/7204=31...(11) H HIS 68 + H LYS 84 OK 21 99 - 21 - 4.6/6909=4, 4.7/8633=2...(10) H LEU 41 + H LYS 84 OK 12 76 - 15 - 2799/3.6=5, 2.9/7204=2...(4) H PHE 74 - H LYS 84 lone 4 60 - 6 - Peak 7204 from nnoeabs.peaks (4.25, 8.20, 122.12 ppm; 3.17 A): 1 out of 4 assignments used, quality = 0.80: * HA GLN 83 + H LYS 84 OK 80 100 - 80 - 3.6=71, 3.0/7203=13...(8) HA MET 59 - H LYS 84 lone 9 96 - 9 - 1898/4.1=2, 1898/4.1=2...(4) HA LEU 41 - H LYS 84 lone 6 87 - 6 - 7178/4.6=2, 2.9/7203=2 HA ALA 15 - H LYS 84 lone 2 93 - 2 - Peak 7205 from nnoeabs.peaks (2.15, 8.20, 122.12 ppm; 4.23 A): 2 out of 7 assignments used, quality = 1.00: * HB2 GLN 83 + H LYS 84 OK 100 100 - 100 - 4.1=100 HB3 GLN 83 + H LYS 84 OK 100 100 - 100 - 4.1=100 HG2 ARG 16 - H LYS 84 OK 18 98 - 18 - 3.0/7215=2, 7296/5.7=2...(9) HB3 MET 59 - H LYS 84 OK 17 99 - 17 - 1917/3.6=8, 3.0/7204=4...(4) HB3 MET 82 - H LYS 84 OK 14 73 - 19 - 4.7/7203=15, 2802/3.6=2 HB3 LEU 17 - H LYS 84 poor 10 81 - 12 - 4.1/6135=2, 3.0/259=2...(4) HB2 MET 27 - H LYS 84 lone 7 83 - 8 - 4.3/7567=1 Peak 7206 from nnoeabs.peaks (2.15, 8.20, 122.12 ppm; 4.23 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLN 83 + H LYS 84 OK 100 100 - 100 - 4.1=100 HB2 GLN 83 + H LYS 84 OK 100 100 - 100 - 4.1=100 HG2 ARG 16 - H LYS 84 OK 18 99 - 18 - 3.0/7214=2, 7296/5.7=2...(9) HB3 MET 59 - H LYS 84 OK 17 100 - 17 - 1917/3.6=8, 3.0/7204=4...(4) HB3 MET 82 - H LYS 84 OK 14 76 - 19 - 4.7/7203=15, 2802/3.6=2 HB3 LEU 17 - H LYS 84 poor 10 78 - 12 - 4.1/6135=2, 3.0/259=2...(4) HB2 MET 27 - H LYS 84 lone 7 85 - 8 - 4.3/7567=1 Peak 7207 from nnoeabs.peaks (2.38, 8.20, 122.12 ppm; 5.16 A): 3 out of 4 assignments used, quality = 0.95: HG3 GLN 83 + H LYS 84 OK 68 100 - 68 - 4.2/7204=34, 5.0/7203=21...(7) * HG2 GLN 83 + H LYS 84 OK 68 100 - 68 - 4.2/7204=34, 5.0/7203=21...(7) HB2 GLU 64 + H LYS 84 OK 49 97 - 51 - 1.8/8507=9, 8506=9...(16) HG3 GLU 72 - H LYS 84 OK 13 100 - 13 - 3.9/7316=2, 3.0/7213=2 Peak 7208 from nnoeabs.peaks (2.38, 8.20, 122.12 ppm; 5.16 A): 3 out of 5 assignments used, quality = 0.95: * HG3 GLN 83 + H LYS 84 OK 68 100 - 68 - 4.2/7204=34, 5.0/7203=21...(7) HG2 GLN 83 + H LYS 84 OK 68 100 - 68 - 4.2/7204=34, 5.0/7203=21...(7) HB2 GLU 64 + H LYS 84 OK 49 96 - 51 - 1.8/8507=9, 8506=9...(16) HG3 GLU 72 - H LYS 84 OK 13 100 - 13 - 3.9/7316=2, 3.0/7213=2 HB3 GLN 71 - H LYS 84 poor 6 57 - 11 - 1.8/7213=2, 3.0/2356=1 Peak 7211 from nnoeabs.peaks (4.35, 8.20, 122.12 ppm; 3.72 A): 1 out of 7 assignments used, quality = 1.00: * HA LYS 84 + H LYS 84 OK 100 100 - 100 - 3.0=100 HA ASP 18 - H LYS 84 OK 20 97 - 20 - 7352=4, 3.6/6151=3...(6) HA GLU 64 - H LYS 84 OK 19 65 - 29 - 3.0/8508=5, 3.6/6890=5...(10) HB3 SER 46 - H LYS 84 lone 9 100 - 9 - 7223/4.6=3, ~1556=2...(5) HA VAL 69 - H LYS 84 lone 8 85 - 9 - 3.0/8633=3 HB2 SER 24 - H LYS 84 lone 5 100 - 5 - HA MET 27 - H LYS 84 lone 4 63 - 7 - Peak 7212 from nnoeabs.peaks (1.77, 8.20, 122.12 ppm; 3.63 A): 5 out of 10 assignments used, quality = 0.93: * HB2 LYS 84 + H LYS 84 OK 85 100 - 85 - 4.0=72, 1.8/2866=10...(10) HB2 ARG 66 + H LYS 84 OK 35 92 - 38 - 2211=6, 1.8/7213=5...(12) HB3 LYS 21 + H LYS 84 OK 12 81 - 14 - 454/3.0=2, ~442=2...(6) HG2 PRO 11 + H LYS 84 OK 11 98 - 11 - 2846/3.0=2, 2.3/7213=1...(4) HB3 GLU 49 + H LYS 84 OK 10 99 - 10 - 3.0/1593=2, 2846/3.0=1 HB3 ARG 31 - H LYS 84 lone 8 95 - 8 - 4.0/7220=2, 2846/3.0=1 HB2 ARG 31 - H LYS 84 lone 8 95 - 8 - 4.0/7220=2, 2846/3.0=1 QE MET 76 - H LYS 84 lone 3 95 - 3 - HG3 ARG 25 - H LYS 84 lone 3 73 - 3 - HG2 ARG 25 - H LYS 84 lone 2 65 - 3 - Peak 7213 from nnoeabs.peaks (1.87, 8.20, 122.12 ppm; 4.07 A): 2 out of 12 assignments used, quality = 1.00: * HB3 LYS 84 + H LYS 84 OK 100 100 - 100 - 4.0=100 HB3 ARG 66 + H LYS 84 OK 45 99 - 46 - 1.8/7212=8, 2220=7...(14) HB3 GLU 64 - H LYS 84 OK 30 89 - 34 - 1.8/7207=6, 8507=5...(11) HB3 PRO 11 - H LYS 84 OK 13 89 - 14 - 2.3/7212=2, 2847/3.0=2...(5) HB2 LEU 29 - H LYS 84 OK 11 71 - 15 - 1.8/885=2, 3.1/909=2...(7) HG LEU 29 - H LYS 84 OK 10 65 - 15 - 2.1/909=2, 2.1/901=2...(8) HB VAL 67 - H LYS 84 poor 9 68 - 13 - 4.0/6909=5, 4.5/7203=4 HB3 GLU 72 - H LYS 84 lone 9 100 - 9 - 3.0/7207=1, 2.9/7316=1 HB2 MET 59 - H LYS 84 poor 9 63 - 14 - 3.0/7204=4, 1908/3.6=3...(5) HB2 GLN 71 - H LYS 84 lone 8 99 - 8 - HB ILE 33 - H LYS 84 lone 5 63 - 7 - HB2 HIS 4 - H LYS 84 lone 2 100 - 2 - Peak 7214 from nnoeabs.peaks (1.43, 8.20, 122.12 ppm; 3.89 A): 2 out of 8 assignments used, quality = 0.95: HG3 LYS 84 + H LYS 84 OK 78 100 - 78 - 4.9=49, 2.9/7212=15...(16) * HG2 LYS 84 + H LYS 84 OK 78 100 - 78 - 4.9=49, 2.9/7212=15...(16) HG3 LYS 26 - H LYS 84 OK 16 68 - 23 - 2849/3.0=3, 2860/4.0=2...(11) HG2 LYS 26 - H LYS 84 OK 16 68 - 23 - 2849/3.0=3, 2860/4.0=2...(11) HB3 ARG 16 - H LYS 84 OK 16 78 - 20 - 8937/3.6=4, 210/4.1=2...(7) QB ALA 39 - H LYS 84 OK 11 99 - 11 - 7921/4.6=2, 8937/3.6=2...(4) HG LEU 35 - H LYS 84 lone 8 95 - 9 - ~7801=2 HG3 LYS 80 - H LYS 84 lone 8 85 - 10 - 8935/4.6=2, 2859/4.0=1 Peak 7215 from nnoeabs.peaks (1.43, 8.20, 122.12 ppm; 3.89 A): 2 out of 8 assignments used, quality = 0.95: * HG3 LYS 84 + H LYS 84 OK 78 100 - 78 - 4.9=49, 2.9/7212=15...(16) HG2 LYS 84 + H LYS 84 OK 78 100 - 78 - 4.9=49, 2.9/7212=15...(16) HG3 LYS 26 - H LYS 84 OK 16 68 - 23 - 2849/3.0=3, 2860/4.0=2...(11) HG2 LYS 26 - H LYS 84 OK 16 68 - 23 - 2849/3.0=3, 2860/4.0=2...(11) HB3 ARG 16 - H LYS 84 OK 16 78 - 20 - 8937/3.6=4, 210/4.1=2...(7) QB ALA 39 - H LYS 84 OK 11 99 - 11 - 7921/4.6=2, 8937/3.6=2...(4) HG LEU 35 - H LYS 84 lone 8 95 - 9 - ~7801=2 HG3 LYS 80 - H LYS 84 lone 8 85 - 10 - 8935/4.6=2, 2859/4.0=1 Peak 7220 from nnoeabs.peaks (8.45, 8.20, 122.12 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.94: * H ASP 85 + H LYS 84 OK 94 100 - 95 - 4.6=87, 2854/3.0=29...(9) H ARG 31 - H LYS 84 OK 15 76 - 19 - 2854/3.0=3, 6365=3...(9) H ARG 63 - H LYS 84 OK 12 68 - 18 - 4.6/8508=4, 6838/3.6=3...(7) H GLU 56 - H LYS 84 OK 11 68 - 16 - 7222=2, 2854/3.0=2...(6) Peak 7221 from nnoeabs.peaks (8.45, 8.45, 121.76 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * H ASP 85 + H ASP 85 OK 100 100 - 100 H GLU 56 - H GLU 56 OK 37 37 - 100 Peak 7222 from nnoeabs.peaks (8.20, 8.45, 121.76 ppm; 4.31 A): 2 out of 14 assignments used, quality = 0.94: * H LYS 84 + H ASP 85 OK 92 100 - 92 - 4.6=81, 3.0/2854=28...(9) H GLY 52 + H GLU 56 OK 24 65 - 37 - 6676/3.6=10, 8284/4.0=8...(8) H ARG 66 - H ASP 85 OK 19 98 - 20 - 2844/3.6=5, 6902/4.6=4...(6) H VAL 53 - H GLU 56 OK 16 34 - 48 - 3.0/1772=13, 6692/4.6=8...(12) H THR 30 - H GLU 56 OK 13 53 - 24 - 6363=5, 6353/4.6=4...(8) H LYS 84 - H GLU 56 OK 11 65 - 16 - 7220=4, 3.0/2854=2...(5) H ARG 66 - H GLU 56 poor 9 61 - 15 - 4.7/8510=3, 6893/3.6=1...(4) H THR 30 - H ASP 85 lone 9 90 - 9 - 2844/3.6=1, 6363=1 H GLY 52 - H ASP 85 lone 7 100 - 7 - HE22 GLN 71 - H ASP 85 lone 6 83 - 7 - 2844/3.6=1, 2855/4.6=1 H LEU 20 - H ASP 85 lone 6 92 - 6 - 6157/3.6=2 H LEU 20 - H GLU 56 lone 5 55 - 10 - 8260/4.6=3, 6165/3.0=2 H VAL 53 - H ASP 85 lone 5 63 - 8 - 3.0/1772=2, 8203/8821=1 HE22 GLN 71 - H GLU 56 lone 4 47 - 9 - 8284/4.0=2 Peak 7223 from nnoeabs.peaks (4.35, 8.45, 121.76 ppm; 2.97 A): 2 out of 14 assignments used, quality = 0.75: * HA LYS 84 + H ASP 85 OK 71 100 - 71 - 3.6=57, 3.0/7220=9...(7) HB3 SER 46 + H ASP 85 OK 14 100 - 14 - 8939/3.0=7, 3.0/7232=3, ~1554=2 HA ASP 18 - H ASP 85 lone 4 97 - 4 - 7352/4.6=1 HA GLU 64 - H ASP 85 lone 4 65 - 7 - 7211/4.6=1 HA LYS 84 - H GLU 56 lone 4 65 - 6 - 2854=2, 3.0/7220=1 HA GLU 64 - H GLU 56 poor 4 35 - 10 - 3.0/6862=3, 3.6/8510=1...(4) HB2 SER 24 - H ASP 85 lone 2 100 - 2 - HA VAL 69 - H ASP 85 lone 2 85 - 2 - HA VAL 69 - H GLU 56 lone 1 49 - 3 - HA MET 27 - H GLU 56 lone 1 34 - 4 - ~1838=1 HB3 SER 46 - H GLU 56 lone 1 64 - 1 - HA MET 27 - H ASP 85 lone 1 63 - 1 - HA ASP 18 - H GLU 56 lone 1 60 - 1 - HB2 SER 24 - H GLU 56 lone 0 65 - 1 - Peak 7224 from nnoeabs.peaks (1.77, 8.45, 121.76 ppm; 4.50 A): 1 out of 20 assignments used, quality = 0.98: * HB2 LYS 84 + H ASP 85 OK 98 100 - 98 - 4.6=93, 3.0/2854=30...(9) HG2 PRO 11 - H ASP 85 OK 21 98 - 21 - ~7246=6, ~7247=5...(6) HB2 ARG 66 - H ASP 85 OK 21 92 - 23 - 2846/3.6=5, 7212/4.6=5...(6) HB2 LYS 84 - H GLU 56 poor 10 65 - 15 - 2865=2, 4.0/7220=2...(6) HB2 ARG 31 - H ASP 85 lone 9 95 - 9 - 2846/3.6=1, 7212/4.6=1 HB3 ARG 31 - H ASP 85 lone 9 95 - 9 - 2846/3.6=1, 7212/4.6=1 HB3 GLU 49 - H ASP 85 lone 9 99 - 9 - 7212/4.6=2, 2846/3.6=2 HG2 PRO 11 - H GLU 56 poor 7 61 - 12 - ~1835=2, 2.3/6737=2...(4) HB3 LYS 21 - H ASP 85 lone 7 81 - 8 - 454/3.6=3, 7212/4.6=2 HB3 ARG 31 - H GLU 56 lone 6 57 - 10 - 2.9/952=2, 3.0/925=1, 1.8/934=1 HB2 ARG 31 - H GLU 56 lone 6 57 - 10 - 2.9/952=2, 3.0/925=1, 1.8/934=1 HB3 GLU 49 - H GLU 56 lone 5 63 - 8 - 3.0/6729=1 HG3 ARG 25 - H GLU 56 poor 5 41 - 11 - 3.9/6732=2, 2.9/6738=1, ~1836=1 HB2 ARG 66 - H GLU 56 lone 4 55 - 7 - 4.0/7222=1 HG2 ARG 25 - H GLU 56 poor 4 35 - 11 - 3.9/6732=2, 2.9/6738=1, ~1836=1 QE MET 76 - H GLU 56 lone 3 57 - 5 - 8797/5.1=2 HG3 ARG 25 - H ASP 85 lone 3 73 - 4 - QE MET 76 - H ASP 85 lone 3 95 - 3 - HG2 ARG 25 - H ASP 85 lone 3 65 - 4 - HB3 LYS 21 - H GLU 56 lone 2 46 - 4 - 465/4.6=1, 4.6/6730=1 Peak 7225 from nnoeabs.peaks (1.87, 8.45, 121.76 ppm; 3.82 A): 4 out of 24 assignments used, quality = 0.88: * HB3 LYS 84 + H ASP 85 OK 80 100 - 80 - 4.6=57, 3.0/2854=23...(9) HB3 ARG 66 + H ASP 85 OK 16 99 - 16 - 2847/3.6=4, 7213/4.6=3...(6) HB2 MET 59 + H GLU 56 OK 16 34 - 47 - 3.8/8370=9, ~1915=7...(12) HB3 PRO 11 + H ASP 85 OK 13 89 - 14 - ~7246=4, ~7247=3...(5) HB3 GLU 64 - H ASP 85 poor 10 89 - 11 - 8507/4.6=3, 2119/3.6=2...(5) HB3 GLU 64 - H GLU 56 poor 7 52 - 14 - 4.0/6862=4, 4.4/8510=2...(5) HB3 LYS 84 - H GLU 56 poor 7 65 - 11 - 3.0/2854=2, 4.0/7220=2...(6) HB3 PRO 11 - H GLU 56 lone 5 52 - 9 - ~1835=2, 1.8/6737=2, 50/5.1=1 HB2 MET 59 - H ASP 85 lone 5 63 - 7 - 3.8/8370=2, 3.0/7233=2 HB2 GLN 71 - H GLU 56 lone 4 63 - 7 - 2362/3.6=3 HB2 LEU 29 - H GLU 56 poor 4 39 - 10 - 870/4.6=3, 4.6/6363=2 HB3 GLU 72 - H ASP 85 lone 4 100 - 3 - HB2 GLN 71 - H ASP 85 lone 3 99 - 3 - HB3 ARG 66 - H GLU 56 lone 3 63 - 5 - HG LEU 29 - H GLU 56 lone 3 35 - 8 - 886/4.6=3 HB VAL 67 - H GLU 56 lone 3 37 - 8 - 2272/3.0=2, ~2278=2, ~2284=2 HB2 LEU 29 - H ASP 85 lone 3 71 - 4 - HB3 GLU 72 - H GLU 56 lone 2 65 - 4 - HG LEU 29 - H ASP 85 lone 2 65 - 3 - HB VAL 67 - H ASP 85 lone 1 68 - 2 - HB ILE 33 - H ASP 85 lone 1 63 - 2 - HB2 HIS 4 - H ASP 85 lone 1 100 - 1 - HB ILE 33 - H GLU 56 lone 1 34 - 2 - HB2 HIS 4 - H GLU 56 lone 1 65 - 1 - Peak 7226 from nnoeabs.peaks (1.43, 8.45, 121.76 ppm; 4.75 A): 6 out of 16 assignments used, quality = 0.93: * HG2 LYS 84 + H ASP 85 OK 66 100 - 66 - 4.0/2854=26, 4.9/7220=17...(8) HG3 LYS 84 + H ASP 85 OK 66 100 - 66 - 4.0/2854=26, 4.9/7220=17...(8) HG2 LYS 84 + H GLU 56 OK 11 65 - 17 - 2.9/2865=2, 2.9/2876=2...(7) HG3 LYS 84 + H GLU 56 OK 11 65 - 17 - 2.9/2865=2, 2.9/2876=2...(7) HG3 LYS 26 + H ASP 85 OK 11 68 - 16 - 2849/3.6=3, 2860/4.6=3...(6) HG2 LYS 26 + H ASP 85 OK 11 68 - 16 - 2849/3.6=3, 2860/4.6=3...(6) QB ALA 39 - H GLU 56 poor 8 62 - 13 - 4.5/1831=3, 7941/4.0=2...(4) HG3 LYS 80 - H GLU 56 poor 7 49 - 14 - 8881/4.2=2, 3.0/6738=2...(5) HG3 LYS 80 - H ASP 85 lone 7 85 - 8 - 2860/4.6=1, 2870/4.6=1...(4) HG LEU 35 - H ASP 85 lone 5 95 - 6 - 2849/3.6=1, 7214/4.6=1 HB3 ARG 16 - H ASP 85 lone 5 78 - 7 - 7215/4.6=2, 2848/3.6=1 HB3 ARG 16 - H GLU 56 poor 5 44 - 12 - 205/1772=2, 211/4.0=2...(4) QB ALA 39 - H ASP 85 lone 5 99 - 5 - 7215/4.6=1 HG2 LYS 26 - H GLU 56 lone 3 37 - 9 - ~8312=1 HG3 LYS 26 - H GLU 56 lone 3 37 - 9 - ~8312=1 HG LEU 35 - H GLU 56 lone 1 57 - 2 - Peak 7227 from nnoeabs.peaks (1.43, 8.45, 121.76 ppm; 4.75 A): 6 out of 16 assignments used, quality = 0.93: HG2 LYS 84 + H ASP 85 OK 66 100 - 66 - 4.0/2854=26, 4.9/7220=17...(8) * HG3 LYS 84 + H ASP 85 OK 66 100 - 66 - 4.0/2854=26, 4.9/7220=17...(8) HG2 LYS 84 + H GLU 56 OK 11 65 - 17 - 2.9/2865=2, 2.9/2876=2...(7) HG3 LYS 84 + H GLU 56 OK 11 65 - 17 - 2.9/2865=2, 2.9/2876=2...(7) HG3 LYS 26 + H ASP 85 OK 11 68 - 16 - 2849/3.6=3, 2860/4.6=3...(6) HG2 LYS 26 + H ASP 85 OK 11 68 - 16 - 2849/3.6=3, 2860/4.6=3...(6) QB ALA 39 - H GLU 56 poor 8 62 - 13 - 4.5/1831=3, 7941/4.0=2...(4) HG3 LYS 80 - H GLU 56 poor 7 49 - 14 - 8881/4.2=2, 3.0/6738=2...(5) HG3 LYS 80 - H ASP 85 lone 7 85 - 8 - 2860/4.6=1, 2870/4.6=1...(4) HG LEU 35 - H ASP 85 lone 5 95 - 6 - 2849/3.6=1, 7214/4.6=1 HB3 ARG 16 - H ASP 85 lone 5 78 - 7 - 7215/4.6=2, 2848/3.6=1 HB3 ARG 16 - H GLU 56 poor 5 44 - 12 - 205/1772=2, 211/4.0=2...(4) QB ALA 39 - H ASP 85 lone 5 99 - 5 - 7215/4.6=1 HG2 LYS 26 - H GLU 56 lone 3 37 - 9 - ~8312=1 HG3 LYS 26 - H GLU 56 lone 3 37 - 9 - ~8312=1 HG LEU 35 - H GLU 56 lone 1 57 - 2 - Peak 7228 from nnoeabs.peaks (1.66, 8.45, 121.76 ppm; 6.15 A): 4 out of 20 assignments used, quality = 0.99: * HD2 LYS 84 + H ASP 85 OK 74 100 - 74 - 5.4/2854=29, 5.7/7220=23...(6) HD3 LYS 84 + H ASP 85 OK 74 100 - 74 - 5.4/2854=29, 5.7/7220=23...(6) QB ALA 77 + H ASP 85 OK 58 100 - 58 - 8821=49, 2850/3.6=4...(6) QB ALA 77 + H GLU 56 OK 50 64 - 78 - 8820/4.6=19, 8819/3.0=19...(14) HD3 LYS 26 - H ASP 85 OK 25 100 - 25 - 2851/3.6=6, 2862/4.6=6...(6) HD2 LYS 26 - H ASP 85 OK 25 100 - 25 - 2851/3.6=6, 2862/4.6=6...(6) HD2 LYS 84 - H GLU 56 OK 20 65 - 31 - 3.7/2865=3, 8312/3.0=3...(14) HD3 LYS 84 - H GLU 56 OK 20 65 - 31 - 3.7/2865=3, 8312/3.0=3...(14) HB2 LYS 37 - H GLU 56 OK 20 64 - 31 - 8327/4.6=5, 8312/3.0=4...(11) HB3 LYS 37 - H GLU 56 OK 19 65 - 30 - 8327/4.6=5, 8312/3.0=4...(11) HD3 LYS 26 - H GLU 56 OK 15 65 - 24 - 8312/3.0=3, 8316/5.1=3...(9) HD2 LYS 26 - H GLU 56 OK 15 64 - 24 - 8312/3.0=3, 8316/5.1=3...(9) HG12 ILE 22 - H GLU 56 OK 12 65 - 18 - 8295/4.0=2, 8327/4.6=2...(7) HB2 LYS 26 - H ASP 85 OK 11 71 - 15 - 2850/3.6=3, 2861/4.6=2...(5) HB2 LYS 26 - H GLU 56 poor 10 39 - 24 - 8295/4.0=4, 8316/5.1=3...(9) HB3 LYS 37 - H ASP 85 lone 7 100 - 7 - HB2 LYS 37 - H ASP 85 lone 7 100 - 7 - HG12 ILE 22 - H ASP 85 lone 7 100 - 7 - HB2 LYS 51 - H ASP 85 lone 6 63 - 9 - 4.9/7234=1, 4.9/7234=1 HB2 LYS 51 - H GLU 56 lone 3 34 - 10 - 4.4/7222=4 Peak 7229 from nnoeabs.peaks (1.66, 8.45, 121.76 ppm; 6.15 A): 4 out of 20 assignments used, quality = 0.99: * HD3 LYS 84 + H ASP 85 OK 74 100 - 74 - 5.4/2854=29, 5.7/7220=23...(6) HD2 LYS 84 + H ASP 85 OK 74 100 - 74 - 5.4/2854=29, 5.7/7220=23...(6) QB ALA 77 + H ASP 85 OK 57 100 - 57 - 8821=49, 2851/3.6=4...(6) QB ALA 77 + H GLU 56 OK 50 64 - 78 - 8820/4.6=19, 8819/3.0=19...(14) HD3 LYS 26 - H ASP 85 OK 25 100 - 25 - 2851/3.6=6, 2862/4.6=6...(6) HD2 LYS 26 - H ASP 85 OK 25 100 - 25 - 2851/3.6=6, 2862/4.6=6...(6) HD2 LYS 84 - H GLU 56 OK 20 65 - 31 - 3.7/2865=3, 8312/3.0=3...(14) HD3 LYS 84 - H GLU 56 OK 20 65 - 31 - 3.7/2865=3, 8312/3.0=3...(14) HB3 LYS 37 - H GLU 56 OK 19 65 - 30 - 8327/4.6=5, 8312/3.0=4...(11) HB2 LYS 37 - H GLU 56 OK 19 64 - 30 - 8327/4.6=5, 8312/3.0=4...(11) HD3 LYS 26 - H GLU 56 OK 15 64 - 24 - 8312/3.0=3, 8316/5.1=3...(9) HD2 LYS 26 - H GLU 56 OK 15 64 - 24 - 8312/3.0=3, 8316/5.1=3...(9) HG12 ILE 22 - H GLU 56 OK 12 65 - 18 - 8295/4.0=2, 8327/4.6=2...(7) HB2 LYS 26 - H ASP 85 OK 10 68 - 15 - 2850/3.6=3, 2861/4.6=2...(5) HB2 LYS 26 - H GLU 56 poor 9 37 - 24 - 8295/4.0=4, 8316/5.1=3...(9) HB3 LYS 37 - H ASP 85 lone 7 100 - 7 - HB2 LYS 37 - H ASP 85 lone 7 100 - 7 - HG12 ILE 22 - H ASP 85 lone 7 100 - 7 - HB2 LYS 51 - H ASP 85 lone 6 65 - 9 - 4.9/7234=1, 4.9/7234=1 HB2 LYS 51 - H GLU 56 lone 3 35 - 10 - 4.4/7222=4 Peak 7232 from nnoeabs.peaks (4.66, 8.45, 121.76 ppm; 3.43 A): 1 out of 6 assignments used, quality = 1.00: * HA ASP 85 + H ASP 85 OK 100 100 - 100 - 3.0=100 HA SER 46 - H ASP 85 OK 24 100 - 24 - ~8939=4, 3.0/7223=4...(9) HA ASP 85 - H GLU 56 poor 7 65 - 11 - 2943=3, 3.6/7237=2...(4) HA HIS 3 - H ASP 85 lone 2 89 - 2 - HA SER 46 - H GLU 56 lone 1 64 - 2 - HA HIS 3 - H GLU 56 lone 0 52 - 1 - Peak 7233 from nnoeabs.peaks (2.61, 8.45, 121.76 ppm; 3.45 A): 2 out of 6 assignments used, quality = 0.77: * HB2 ASP 85 + H ASP 85 OK 70 100 - 70 - 4.0=66, 4.4/7237=12 HG3 MET 59 + H GLU 56 OK 22 56 - 39 - 8992/3.0=8, 5.0/8370=5...(13) HB2 ASP 85 - H GLU 56 lone 7 65 - 10 - 2948=2, 4.4/7237=2...(5) HG3 MET 59 - H ASP 85 lone 5 93 - 5 - 2945/3.0=1, 5.0/8370=1 HB3 ASN 34 - H ASP 85 lone 2 85 - 2 - HB3 ASN 34 - H GLU 56 lone 2 49 - 4 - 8992/3.0=1 Peak 7234 from nnoeabs.peaks (2.72, 8.45, 121.76 ppm; 4.00 A): 1 out of 8 assignments used, quality = 1.00: * HB3 ASP 85 + H ASP 85 OK 100 100 - 100 - 4.0=100 HB3 ASP 85 - H GLU 56 poor 9 65 - 13 - 1.8/2948=3, 2953=3...(5) HG3 MET 82 - H GLU 56 lone 6 64 - 9 - 2783/4.6=3, 2789/3.9=1 HG3 MET 82 - H ASP 85 lone 5 100 - 5 - 2946/3.0=2 HE3 LYS 51 - H ASP 85 lone 4 97 - 4 - 2946/3.0=1 HE2 LYS 51 - H ASP 85 lone 4 96 - 4 - 2946/3.0=1 HE3 LYS 51 - H GLU 56 lone 1 59 - 1 - HE2 LYS 51 - H GLU 56 lone 1 58 - 1 - Peak 7235 from nnoeabs.peaks (7.86, 8.45, 121.76 ppm; 4.31 A): 2 out of 6 assignments used, quality = 0.91: * H SER 86 + H ASP 85 OK 89 100 - 89 - 4.6=81, 7238/3.0=30, 4.4/7233=18 H SER 86 + H GLU 56 OK 14 65 - 21 - 7237=6, 7241/4.2=3...(8) H GLU 49 - H ASP 85 lone 5 60 - 8 - 7237=1 H ASP 73 - H ASP 85 lone 2 60 - 4 - H GLU 49 - H GLU 56 lone 2 32 - 7 - 2.9/6729=1 H ASP 73 - H GLU 56 lone 2 32 - 5 - Peak 7236 from nnoeabs.peaks (7.86, 7.86, 120.95 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * H SER 86 + H SER 86 OK 100 100 - 100 H GLU 49 - H GLU 49 OK 17 17 - 100 Peak 7237 from nnoeabs.peaks (8.45, 7.86, 120.95 ppm; 4.05 A): 2 out of 8 assignments used, quality = 0.83: * H ASP 85 + H SER 86 OK 81 100 - 81 - 4.6=67, 3.0/7238=28...(4) H GLU 56 + H SER 86 OK 13 68 - 19 - 7235=5, 4.2/7241=2...(7) H ASP 85 - H GLU 49 lone 3 38 - 7 - 7235=2 H ARG 31 - H SER 86 lone 2 76 - 3 - H ARG 63 - H SER 86 lone 2 68 - 2 - H ARG 31 - H GLU 49 lone 1 23 - 6 - 4.3/8648=1, 4.0/1601=1 H GLU 56 - H GLU 49 lone 1 20 - 6 - 6729/2.9=2 H ARG 63 - H GLU 49 lone 1 20 - 4 - 8490/3.7=1 Peak 7238 from nnoeabs.peaks (4.66, 7.86, 120.95 ppm; 3.45 A): 2 out of 6 assignments used, quality = 0.93: * HA ASP 85 + H SER 86 OK 92 100 - 92 - 3.6=91, 3.0/7237=17 HA SER 46 + H SER 86 OK 13 100 - 13 - 2949/4.4=3, 2954/4.4=3...(5) HA SER 46 - H GLU 49 poor 9 37 - 24 - 8109/4.6=10, 3.0/8082=8...(4) HA ASP 85 - H GLU 49 lone 3 38 - 7 - 8109/4.6=3 HA HIS 3 - H SER 86 lone 2 89 - 2 - HA HIS 3 - H GLU 49 lone 1 29 - 2 - 8109/4.6=1 Peak 7240 from nnoeabs.peaks (2.72, 7.86, 120.95 ppm; 4.69 A): 1 out of 8 assignments used, quality = 1.00: * HB3 ASP 85 + H SER 86 OK 100 100 - 100 - 4.4=100 HG3 MET 82 - H SER 86 lone 6 100 - 6 - 2946/3.6=3, 7234/4.6=1 HG3 MET 82 - H GLU 49 poor 6 37 - 16 - 2787/3.7=5, 8918/5.2=4...(4) HE3 LYS 51 - H SER 86 lone 4 97 - 4 - 2946/3.6=1 HE2 LYS 51 - H SER 86 lone 4 96 - 4 - 2946/3.6=1 HE3 LYS 51 - H GLU 49 poor 3 34 - 10 - 8112/3.6=5, 7.4/6642=4 HE2 LYS 51 - H GLU 49 poor 3 33 - 10 - 8112/3.6=5, 7.4/6642=4 HB3 ASP 85 - H GLU 49 lone 3 38 - 8 - 2957=2, 4.0/7235=1...(4) Peak 7241 from nnoeabs.peaks (4.21, 7.86, 120.95 ppm; 3.62 A): 1 out of 10 assignments used, quality = 1.00: * HA SER 86 + H SER 86 OK 100 100 - 100 - 2.9=100 HB THR 55 - H SER 86 OK 11 92 - 12 - 4.2/7237=2, 1820/4.0=2...(7) HA ALA 77 - H SER 86 lone 2 99 - 2 - HA LEU 41 - H SER 86 lone 2 76 - 2 - HB THR 55 - H GLU 49 lone 1 31 - 3 - ~8123=2 HA ARG 25 - H SER 86 lone 1 65 - 1 - HA SER 86 - H GLU 49 lone 1 38 - 2 - HA ARG 25 - H GLU 49 lone 1 19 - 3 - 635/4.6=2 HA ALA 77 - H GLU 49 lone 0 37 - 1 - HA LEU 41 - H GLU 49 lone 0 23 - 2 - Peak 7242 from nnoeabs.peaks (3.82, 7.86, 120.95 ppm; 3.90 A): 2 out of 14 assignments used, quality = 0.99: * HB2 SER 86 + H SER 86 OK 90 100 - 90 - 4.0=90 HB3 SER 86 + H SER 86 OK 90 100 - 90 - 4.0=90 HA THR 55 - H SER 86 OK 13 100 - 13 - 1815/2.9=3, 3.6/7237=3...(5) HA GLN 71 - H GLU 49 poor 9 37 - 23 - 3.6/7000=7, 8664=5...(5) HA3 GLY 52 - H SER 86 lone 6 93 - 6 - 1765/2.9=2, ~1759=2 HA GLN 71 - H SER 86 lone 3 99 - 3 - HA3 GLY 52 - H GLU 49 lone 3 32 - 9 - ~1593=3, ~6662=3 HA THR 55 - H GLU 49 lone 2 37 - 5 - ~6716=2, ~8123=1 HA3 GLY 58 - H GLU 49 lone 2 29 - 6 - 1894/3.7=2, ~6757=1 HA3 GLY 58 - H SER 86 lone 2 89 - 2 - HA ARG 65 - H SER 86 lone 1 78 - 1 - HB3 SER 86 - H GLU 49 lone 1 38 - 2 - HB2 SER 86 - H GLU 49 lone 1 38 - 2 - HA ARG 65 - H GLU 49 lone 1 24 - 3 - Peak 7243 from nnoeabs.peaks (3.82, 7.86, 120.95 ppm; 3.90 A): 2 out of 14 assignments used, quality = 0.99: * HB3 SER 86 + H SER 86 OK 90 100 - 90 - 4.0=90 HB2 SER 86 + H SER 86 OK 90 100 - 90 - 4.0=90 HA THR 55 - H SER 86 OK 13 100 - 13 - 1815/2.9=3, 3.6/7237=3...(5) HA GLN 71 - H GLU 49 poor 9 37 - 23 - 3.6/7000=7, 8664=5...(5) HA3 GLY 52 - H SER 86 lone 6 92 - 6 - 1765/2.9=2, ~1759=2 HA GLN 71 - H SER 86 lone 3 100 - 3 - HA3 GLY 52 - H GLU 49 lone 3 31 - 9 - ~1593=3, ~6662=3 HA THR 55 - H GLU 49 lone 2 37 - 5 - ~6716=2, ~8123=1 HA3 GLY 58 - H GLU 49 lone 2 30 - 6 - 1894/3.7=2, ~6757=1 HA3 GLY 58 - H SER 86 lone 2 90 - 2 - HA ARG 65 - H SER 86 lone 1 81 - 1 - HB3 SER 86 - H GLU 49 lone 1 38 - 2 - HB2 SER 86 - H GLU 49 lone 1 38 - 2 - HA ARG 65 - H GLU 49 lone 1 25 - 3 - Peak 7251 from nnoeabs.peaks (1.51, 8.55, 121.77 ppm; 3.48 A): 3 out of 3 assignments used, quality = 0.83: QB ALA 15 + H ASN 12 OK 67 100 - 67 - 7270=28, 8963/3.5=19...(8) HG13 ILE 33 + H ASN 12 OK 41 100 - 41 - 8565/4.3=8, 8959/3.5=8...(12) HG LEU 17 + H ASN 12 OK 10 90 - 11 - 2.1/7348=2, 81/3.0=2...(4) Peak 7255 from nnoeabs.peaks (2.00, 6.80, 110.69 ppm; 5.49 A): 0 out of 11 assignments used, low quality = 0.37: HB2 GLU 14 - HD21 ASN 12 OK 16 98 - 16 - 7256/1.7=5, ~7256=4...(4) HB2 GLU 13 - HD21 ASN 12 OK 14 81 - 17 - 7252/4.4=6, 7253/3.5=5...(4) HB3 GLU 14 - HD21 ASN 12 OK 13 99 - 14 - 7256/1.7=4, ~7256=4...(4) HB2 ARG 63 - HD21 ASN 12 lone 8 78 - 10 - 7256/1.7=2, 7252/4.4=2...(4) HB3 ARG 63 - HD21 ASN 12 lone 7 76 - 10 - 7256/1.7=2, 7252/4.4=2...(4) HG12 ILE 19 - HD21 ASN 12 lone 7 87 - 8 - 7256/1.7=2, ~7256=1, 7252/4.4=1 HB ILE 19 - HD21 ASN 12 lone 7 85 - 8 - 7256/1.7=2, ~7256=2, 7252/4.4=1 HB2 LEU 20 - HD21 ASN 12 lone 6 100 - 6 - 7256/1.7=2 HB2 LYS 21 - HD21 ASN 12 lone 4 85 - 5 - 7256/1.7=1 HB3 HIS 4 - HD21 ASN 12 lone 3 73 - 4 - HB2 GLU 75 - HD21 ASN 12 lone 3 63 - 4 - Peak 7256 from nnoeabs.peaks (2.00, 7.61, 110.69 ppm; 6.50 A): 6 out of 12 assignments used, quality = 0.66: HB2 GLU 14 + HD22 ASN 12 OK 23 93 - 25 - 7255/1.7=9, ~7255=6...(5) HB3 GLU 14 + HD22 ASN 12 OK 22 100 - 22 - ~7255=7, 7255/1.7=7...(5) HB3 MET 27 + HD22 ASN 12 OK 18 68 - 25 - 4.2/6313=6, 4.3/833=5...(7) HB2 GLU 13 + HD22 ASN 12 OK 16 68 - 24 - 7255/1.7=8, 7252/4.4=7...(4) HG12 ILE 19 + HD22 ASN 12 OK 10 76 - 14 - 7255/1.7=4, ~7255=3...(4) HB ILE 19 + HD22 ASN 12 OK 10 73 - 14 - 7255/1.7=4, ~7255=3...(4) HB2 ARG 63 - HD22 ASN 12 poor 10 65 - 15 - 7255/1.7=4, ~7255=4...(4) HB2 LEU 20 - HD22 ASN 12 lone 10 98 - 10 - 7255/1.7=3 HB3 ARG 63 - HD22 ASN 12 poor 10 63 - 15 - 7255/1.7=4, ~7255=4...(4) HB3 ARG 25 - HD22 ASN 12 poor 9 57 - 15 - 3.0/7531=4, 4.4/6293=4 HB2 LYS 21 - HD22 ASN 12 lone 6 73 - 8 - 7255/1.7=2 HB3 HIS 4 - HD22 ASN 12 lone 4 60 - 7 - 7255/1.7=2 Peak 7257 from nnoeabs.peaks (1.50, 7.61, 110.69 ppm; 6.50 A): 3 out of 4 assignments used, quality = 0.68: QB ALA 15 + HD22 ASN 12 OK 50 97 - 51 - 7270/5.7=30, 81/4.4=26 HG13 ILE 33 + HD22 ASN 12 OK 28 97 - 28 - 81/4.4=13, 7251/5.7=13 HG LEU 17 + HD22 ASN 12 OK 11 100 - 11 - 81/4.4=4, 7251/5.7=3 QB ALA 79 - HD22 ASN 12 lone 2 63 - 4 - Peak 7259 from nnoeabs.peaks (8.14, 8.55, 121.77 ppm; 5.16 A): 2 out of 5 assignments used, quality = 0.77: H ALA 15 + H ASN 12 OK 73 97 - 75 - 2.9/7270=35, 6069/4.5=31...(6) H ALA 39 + H ASN 12 OK 15 83 - 18 - 6050/4.5=6, 80/3.0=5...(4) H HIS 23 - H ASN 12 lone 8 99 - 8 - 80/3.0=3, 6050/4.5=2 H SER 24 - H ASN 12 lone 8 83 - 9 - 7524/1107=1, 80/3.0=1 H VAL 53 - H ASN 12 lone 5 78 - 6 - Peak 7278 from nnoeabs.peaks (2.21, 8.13, 122.18 ppm; 5.09 A): 4 out of 8 assignments used, quality = 0.74: HB2 ARG 16 + H ALA 15 OK 48 93 - 52 - 4.1/6079=34, 4.3/6080=21 HB2 GLU 40 + H ALA 15 OK 23 99 - 23 - 4.0/6523=6, 2.9/6072=5...(5) HG2 GLU 40 + H ALA 15 OK 20 99 - 20 - 4.9/6523=5, 4.1/6072=4...(5) HB VAL 50 + H ALA 15 OK 17 96 - 17 - 196/4.5=5, 3.9/6080=5 HB VAL 78 - H ALA 15 poor 9 85 - 10 - 2.1/8842=2, 6090/4.5=2, ~7277=2 HG2 GLN 71 - H ALA 15 lone 8 76 - 10 - ~7276=3, 6090/4.5=2, 8686/2.9=1 HG2 GLU 72 - H ALA 15 lone 7 100 - 7 - 6090/4.5=3, ~7276=1 HG2 GLU 49 - H ALA 15 lone 7 97 - 7 - ~7274=2, 6090/4.5=1 Peak 7289 from nnoeabs.peaks (1.99, 8.73, 118.02 ppm; 4.97 A): 6 out of 13 assignments used, quality = 1.00: HB ILE 19 + H ARG 16 OK 67 99 - 68 - 334/3.0=14, 7388/4.1=9...(20) HB2 GLU 14 + H ARG 16 OK 64 100 - 64 - 4.7/6079=29, 4.0/6066=20...(8) HG12 ILE 19 + H ARG 16 OK 63 100 - 64 - 1.8/6093=9, ~334=8...(19) HB2 GLU 13 + H ARG 16 OK 55 99 - 56 - 3.0/103=28, 4.4/6066=19...(9) HB2 GLU 75 + H ARG 16 OK 55 92 - 60 - 1.8/215=8, ~8771=7...(20) HB3 GLU 14 + H ARG 16 OK 54 85 - 64 - 4.7/6079=29, 4.0/6066=20...(10) HG2 GLU 75 - H ARG 16 OK 43 76 - 58 - 8771/3.0=10, ~8715=9...(18) HB2 LEU 20 - H ARG 16 OK 36 98 - 37 - 3.0/6085=8, 386/3.0=6...(10) HG2 GLU 13 - H ARG 16 OK 36 85 - 43 - 4.1/103=23, 7261/4.1=6...(12) HB2 ARG 63 - H ARG 16 OK 10 98 - 10 - 107/103=2, 7280/3.6=1 HB3 ARG 63 - H ARG 16 poor 10 97 - 10 - 107/103=2 HB2 LYS 21 - H ARG 16 lone 9 99 - 9 - 7317/4.6=1, 7275/3.6=1 HB3 HIS 4 - H ARG 16 lone 3 97 - 3 - Peak 7290 from nnoeabs.peaks (1.90, 8.73, 118.02 ppm; 4.65 A): 8 out of 14 assignments used, quality = 0.90: QE MET 42 + H ARG 16 OK 38 99 - 39 - 8017/4.1=9, 7995/4.6=8...(11) HB ILE 33 + H ARG 16 OK 36 100 - 36 - 1009/3.6=9, 3.0/6088=7...(12) HB2 MET 59 + H ARG 16 OK 30 100 - 30 - 1.8/6092=6, 3.0/6087=6...(9) HB3 PRO 11 + H ARG 16 OK 29 97 - 30 - 8565/3.6=16, 1.8/7249=4...(7) HB3 GLU 72 + H ARG 16 OK 25 73 - 35 - 2.9/184=7, 2415/3.0=5...(11) HB2 GLN 71 + H ARG 16 OK 13 83 - 16 - 7276/3.6=4, 3.0/6090=2...(5) HB2 GLU 56 + H ARG 16 OK 11 83 - 13 - 3.0/6085=3, 1841/103=2 QE MET 82 + H ARG 16 OK 10 78 - 13 - 8914/4.1=4, 2794/5.0=1...(6) HB2 PRO 43 - H ARG 16 lone 7 98 - 7 - HB VAL 67 - H ARG 16 lone 6 100 - 6 - 3.0/6085=1, 7276/3.6=1 HB2 ARG 25 - H ARG 16 lone 6 85 - 7 - 645/4.6=2, 4.4/6096=1 HB3 LYS 84 - H ARG 16 lone 5 65 - 8 - 2.9/6091=2, 2.9/6091=2 HB3 ARG 36 - H ARG 16 lone 3 73 - 4 - HB2 HIS 4 - H ARG 16 lone 1 57 - 2 - Peak 7305 from nnoeabs.peaks (7.23, 7.23, 80.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 16 + HE ARG 16 OK 100 100 - 100 Peak 7307 from nnoeabs.peaks (3.67, 7.23, 80.31 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 16 + HE ARG 16 OK 100 100 - 100 - 2.9=100 HA2 GLY 47 - HE ARG 16 OK 15 65 - 22 - 240/2.9=5, 213/4.8=4...(7) Peak 7308 from nnoeabs.peaks (2.96, 7.23, 80.31 ppm; 4.52 A): 1 out of 6 assignments used, quality = 1.00: * HD2 ARG 16 + HE ARG 16 OK 100 100 - 100 - 2.9=100 HE3 LYS 84 - HE ARG 16 OK 23 89 - 26 - 248/2.9=6, ~248=3...(8) HE2 LYS 84 - HE ARG 16 OK 21 83 - 25 - 248/2.9=5, ~248=4...(8) HB2 ASN 34 - HE ARG 16 poor 9 78 - 12 - 248/2.9=2, 212/4.8=1...(4) HE2 LYS 26 - HE ARG 16 lone 6 71 - 9 - 248/2.9=2, 212/4.8=1, 221/3.9=1 HE3 LYS 26 - HE ARG 16 lone 5 60 - 8 - 248/2.9=1, ~248=1 Peak 7309 from nnoeabs.peaks (2.23, 7.23, 80.31 ppm; 5.20 A): 2 out of 10 assignments used, quality = 1.00: HB2 ARG 16 + HE ARG 16 OK 100 100 - 100 - 4.8=100 HB VAL 50 + HE ARG 16 OK 60 100 - 60 - ~8155=18, ~8152=10...(11) HG2 GLU 40 - HE ARG 16 OK 18 81 - 23 - 7954/4.8=5, 7950/6.3=4...(10) HB2 GLU 40 - HE ARG 16 OK 17 81 - 22 - 1350/6.3=4, 235/2.9=3...(10) HB VAL 78 - HE ARG 16 OK 17 100 - 17 - 235/2.9=3, 208/4.8=3...(5) HG2 GLN 71 - HE ARG 16 OK 16 99 - 16 - 235/2.9=3, 244/2.9=3...(6) HG2 GLU 72 - HE ARG 16 OK 15 93 - 16 - 2422/6.3=3, 208/4.8=3...(7) HB2 PRO 11 - HE ARG 16 poor 10 76 - 12 - 235/2.9=2, 7249/7.5=2...(6) HG2 GLU 49 - HE ARG 16 poor 10 68 - 14 - 9024/4.8=3, 235/2.9=2...(5) HG2 GLU 56 - HE ARG 16 lone 4 63 - 7 - ~7288=1 Peak 7310 from nnoeabs.peaks (2.14, 7.23, 80.31 ppm; 5.81 A): 1 out of 9 assignments used, quality = 1.00: HG2 ARG 16 + HE ARG 16 OK 100 100 - 100 - 3.9=100 HB3 GLN 83 - HE ARG 16 OK 35 99 - 35 - 237/2.9=6, 246/2.9=6...(9) HB2 GLN 83 - HE ARG 16 OK 35 99 - 35 - 237/2.9=6, 246/2.9=6...(9) HB3 MET 59 - HE ARG 16 OK 34 100 - 34 - 237/2.9=6, 246/2.9=5...(10) HB3 GLU 75 - HE ARG 16 OK 22 68 - 32 - 222/2.9=8, 237/2.9=5...(7) HB2 MET 27 - HE ARG 16 OK 21 96 - 21 - 4.3/7564=6, 246/2.9=2...(8) HB3 MET 82 - HE ARG 16 OK 14 90 - 16 - 237/2.9=3, 210/4.8=3...(6) HB3 LEU 17 - HE ARG 16 OK 14 60 - 23 - 8966/4.8=5, ~234=5...(5) HB2 LEU 41 - HE ARG 16 OK 12 65 - 19 - ~7302=3, 1.8/7311=3...(8) Peak 7311 from nnoeabs.peaks (1.72, 7.23, 80.31 ppm; 5.56 A): 3 out of 10 assignments used, quality = 0.75: HB2 MET 42 + HE ARG 16 OK 66 100 - 66 - 8036/2.9=23, ~8040=19...(10) HD3 LYS 80 + HE ARG 16 OK 18 85 - 21 - 7302/2.9=4, 3.0/7312=3...(6) HB3 LEU 62 + HE ARG 16 OK 10 83 - 12 - 7302/2.9=2, 1.8/8457=2...(6) HB2 LEU 62 - HE ARG 16 poor 10 81 - 12 - 7302/2.9=2, 1.8/8457=2...(6) HB ILE 22 - HE ARG 16 lone 9 96 - 9 - 7302/2.9=4, 7931/7918=1 HB3 LEU 41 - HE ARG 16 poor 9 73 - 12 - 7302/2.9=4, 1.8/7310=2...(4) HB2 MET 76 - HE ARG 16 lone 8 100 - 8 - 7302/2.9=3 HG3 ARG 63 - HE ARG 16 lone 4 78 - 5 - 4.7/6840=1 HB2 LYS 26 - HE ARG 16 lone 4 60 - 7 - 5.0/7308=1 HG2 ARG 31 - HE ARG 16 lone 4 97 - 4 - Peak 7312 from nnoeabs.peaks (1.45, 7.23, 80.31 ppm; 4.46 A): 3 out of 7 assignments used, quality = 0.95: HB3 ARG 16 + HE ARG 16 OK 82 100 - 82 - 4.8=80, 6091/7.5=5 QB ALA 39 + HE ARG 16 OK 55 98 - 56 - 7922=24, 2.1/7918=12...(9) QB ALA 45 + HE ARG 16 OK 44 93 - 48 - 8062/2.9=20, 8064/2.9=15...(9) HG2 LYS 84 - HE ARG 16 OK 22 89 - 25 - 3.6/7308=4, 3.6/7308=3...(9) HG3 LYS 84 - HE ARG 16 OK 22 89 - 25 - 3.6/7308=4, 3.6/7308=3...(9) HG3 LYS 80 - HE ARG 16 OK 19 100 - 19 - 3.0/7311=3, 236/2.9=3...(8) QB ALA 79 - HE ARG 16 OK 15 83 - 18 - 7922=5, 236/2.9=3...(6) Peak 7317 from nnoeabs.peaks (1.99, 8.05, 120.16 ppm; 4.48 A): 4 out of 13 assignments used, quality = 0.97: HB2 LEU 20 + H LEU 17 OK 67 99 - 67 - 393/4.5=11, 386/3.0=10...(19) HB ILE 19 + H LEU 17 OK 64 98 - 65 - 2.1/7375=12, 334/3.6=11...(20) HG12 ILE 19 + H LEU 17 OK 55 99 - 56 - 3.1/7375=10, 1.8/6108=10...(15) HB2 GLU 14 + H LEU 17 OK 48 100 - 48 - 4.7/6080=16, 3.0/141=16...(12) HB3 GLU 14 - H LEU 17 OK 43 90 - 48 - 4.7/6080=16, 3.0/141=16...(12) HB2 GLU 75 - H LEU 17 OK 29 87 - 33 - 4.1/6103=5, 1.8/6107=5...(11) HB2 GLU 13 - H LEU 17 OK 27 97 - 28 - 3.0/6099=10, 194/3.6=3...(7) HB2 LYS 21 - H LEU 17 OK 21 98 - 21 - 7323/4.5=4, 7357/4.5=2...(6) HG2 GLU 75 - H LEU 17 OK 21 68 - 30 - 8771/3.6=6, 3.0/6107=4...(9) HG2 GLU 13 - H LEU 17 OK 19 78 - 24 - 4.1/6099=9, 7261/4.3=4...(6) HB2 ARG 63 - H LEU 17 lone 9 96 - 9 - HB3 ARG 63 - H LEU 17 lone 9 95 - 9 - HB3 HIS 4 - H LEU 17 lone 2 93 - 2 - Peak 7357 from nnoeabs.peaks (1.99, 8.07, 119.38 ppm; 4.39 A): 5 out of 26 assignments used, quality = 0.97: HB ILE 19 + H ASP 18 OK 56 97 - 58 - 335/4.6=21, 4.5/6156=7...(13) HB2 LEU 20 + H ASP 18 OK 53 100 - 53 - 386/3.6=9, 4.0/6156=8...(17) HG12 ILE 19 + H ASP 18 OK 50 98 - 51 - 4.8/6134=16, 8775/4.0=8...(12) HB2 GLU 14 + H ASP 18 OK 48 100 - 48 - 3.0/134=9, 4.7/6071=9...(16) HB2 LYS 21 + H ASP 18 OK 46 97 - 47 - 442/3.0=9, ~311=8...(19) HB3 GLU 14 - H ASP 18 OK 42 92 - 46 - 3.0/134=9, 4.7/6071=9...(16) HB ILE 19 - H VAL 50 OK 34 73 - 46 - 2.1/7375=8, 3.8/6134=8...(11) HB2 GLU 13 - H ASP 18 OK 32 96 - 33 - 3.0/102=6, 3.0/133=4...(9) HB2 LEU 20 - H VAL 50 OK 28 77 - 36 - 8156/3.9=8, 8162/3.9=6...(10) HG12 ILE 19 - H VAL 50 OK 27 74 - 37 - 3.1/7375=7, 2.1/7374=7...(8) HG2 GLU 13 - H ASP 18 OK 20 76 - 27 - 1.8/133=5, 4.1/102=5...(8) HB2 GLU 75 - H ASP 18 OK 20 85 - 24 - 351/4.6=5, 8775/4.0=3...(8) HB2 LYS 21 - H VAL 50 OK 17 73 - 23 - 453/4.6=5, 8156/3.9=3...(7) HB2 ARG 63 - H ASP 18 OK 14 95 - 15 - 112=2, 4.7/6875=2...(5) HB3 ARG 63 - H ASP 18 OK 14 93 - 15 - 112=2, 4.7/6875=2...(5) HG2 GLU 75 - H ASP 18 OK 11 65 - 17 - 8771/3.6=3, 5.0/6122=3...(9) HB2 GLU 14 - H VAL 50 poor 8 78 - 10 - 4.7/6080=2, 3.0/141=2 HB3 GLU 14 - H VAL 50 lone 6 66 - 9 - 4.7/6080=2, 3.0/141=2 HB2 GLU 75 - H VAL 50 lone 6 60 - 9 - 4.1/6122=1, 8162/3.9=1 HG2 GLU 75 - H VAL 50 poor 5 44 - 11 - 9007/4.2=3, 8771/3.6=2...(4) HB2 GLU 13 - H VAL 50 lone 3 71 - 5 - HB3 HIS 4 - H ASP 18 lone 2 92 - 3 - HB2 ARG 63 - H VAL 50 lone 2 69 - 3 - HB3 ARG 63 - H VAL 50 lone 2 68 - 3 - HG2 GLU 13 - H VAL 50 lone 2 52 - 3 - HB3 HIS 4 - H VAL 50 lone 1 66 - 2 - Peak 7367 from nnoeabs.peaks (0.76, 7.77, 119.15 ppm; 4.55 A): 6 out of 6 assignments used, quality = 1.00: QD1 ILE 22 + H ILE 19 OK 88 100 - 88 - 7478=27, 7487/4.5=23...(21) QD2 LEU 20 + H ILE 19 OK 64 99 - 65 - 4.7/6158=24, 4.7/6176=12...(18) QG2 ILE 38 + H ILE 19 OK 54 98 - 55 - 7890/4.9=7, 7889/3.0=7...(19) HG3 LYS 51 + H ILE 19 OK 49 99 - 49 - 3.7/8181=6, 3.7/8181=6...(19) QD1 LEU 17 + H ILE 19 OK 48 83 - 58 - 4.5/6139=9, 2.1/7370=9...(17) HG2 LYS 51 + H ILE 19 OK 48 99 - 48 - 3.7/8181=6, 3.7/8181=6...(17) Peak 7368 from nnoeabs.peaks (1.62, 8.07, 119.38 ppm; 5.05 A): 6 out of 24 assignments used, quality = 0.94: HG LEU 20 + H ASP 18 OK 49 100 - 49 - 5.3/6156=8, 3.7/6120=7...(12) HD3 LYS 21 + H ASP 18 OK 42 100 - 43 - 7362/3.0=8, ~7362=6...(13) HD2 LYS 21 + H ASP 18 OK 42 100 - 43 - 7362/3.0=8, ~7362=6...(13) HG LEU 20 + H VAL 50 OK 31 78 - 40 - 8164/3.9=10, 5.3/6156=5...(12) HB2 LYS 51 + H VAL 50 OK 28 71 - 40 - 4.0/6644=17, 8164/3.9=8...(8) HD3 LYS 37 + H ASP 18 OK 24 96 - 25 - 3.0/6133=4, 7362/3.0=3...(8) HB2 LYS 51 - H ASP 18 OK 23 96 - 24 - 4.0/6644=5, 4.4/6135=4...(8) HG12 ILE 38 - H VAL 50 OK 22 77 - 28 - 8164/3.9=8, 6650/4.6=3...(8) HG2 ARG 66 - H ASP 18 OK 19 100 - 19 - 4.9/6135=3, 7362/3.0=2...(6) HG3 ARG 66 - H ASP 18 OK 19 99 - 19 - 4.9/6135=3, 7362/3.0=2...(6) HG12 ILE 38 - H ASP 18 OK 19 100 - 19 - 7371/4.6=4, 7362/3.0=2...(5) HB3 MET 76 - H ASP 18 OK 17 100 - 16 - 4.0/6122=4, 7362/3.0=2...(4) HG LEU 62 - H ASP 18 OK 16 99 - 16 - 2.1/6130=5, 7371/4.6=2...(5) HB3 MET 76 - H VAL 50 OK 15 77 - 19 - 1665/4.6=4, 8164/3.9=3...(6) HD2 LYS 21 - H VAL 50 OK 12 77 - 15 - 8164/3.9=2, 6650/4.6=2...(5) HD3 LYS 21 - H VAL 50 OK 12 77 - 15 - 8164/3.9=2, 6650/4.6=2...(5) HG3 ARG 31 - H ASP 18 OK 11 100 - 11 - 7362/3.0=2, ~311=2 HD3 LYS 37 - H VAL 50 poor 10 71 - 14 - 8164/3.9=2, 1250/3.6=2...(5) HG3 ARG 31 - H VAL 50 lone 8 78 - 10 - 2.9/1607=2, 2.9/1607=2 HG LEU 62 - H VAL 50 lone 7 75 - 10 - 2.1/6130=1, 2.1/8172=1 HG2 ARG 66 - H VAL 50 lone 7 77 - 9 - 8164/3.9=1, 4.9/6135=1 HG3 ARG 66 - H VAL 50 lone 7 76 - 9 - 8164/3.9=1, 4.9/6135=1 HB3 LEU 29 - H VAL 50 poor 5 40 - 12 - 883/3.9=2, 884/3.9=2...(4) HB3 LEU 29 - H ASP 18 lone 5 60 - 8 - ~7623=1 Peak 7370 from nnoeabs.peaks (1.50, 7.77, 119.15 ppm; 5.19 A): 3 out of 3 assignments used, quality = 0.97: QB ALA 15 + H ILE 19 OK 80 99 - 80 - 7272/4.5=26, 2.1/6137=26...(12) HG13 ILE 33 + H ILE 19 OK 65 99 - 65 - 1.8/359=14, 1032/4.8=10...(15) HG LEU 17 + H ILE 19 OK 62 98 - 63 - 7342/3.6=15, 3.7/6140=11...(15) Peak 7371 from nnoeabs.peaks (1.63, 7.77, 119.15 ppm; 5.03 A): 5 out of 11 assignments used, quality = 0.96: HG LEU 20 + H ILE 19 OK 62 99 - 63 - 5.3/6158=25, 2.1/7367=8...(17) HG12 ILE 38 + H ILE 19 OK 56 99 - 57 - 1.8/6147=7, ~7892=7...(20) HB2 LYS 51 + H ILE 19 OK 48 99 - 49 - 4.4/6151=6, 7402/4.0=5...(16) HD2 LYS 21 + H ILE 19 OK 35 100 - 35 - 6.1/6176=11, 7362/3.6=7...(9) HD3 LYS 21 + H ILE 19 OK 35 100 - 35 - 6.1/6176=11, 7362/3.6=7...(9) HD3 LYS 37 - H ILE 19 OK 25 90 - 27 - 3.0/6144=6, 4.8/6138=4...(9) HB3 MET 76 - H ILE 19 OK 25 100 - 24 - 4.0/6176=10, 7402/4.0=2...(7) HG LEU 62 - H ILE 19 OK 24 100 - 24 - 2.1/6150=4, 7402/4.0=3...(11) HG2 ARG 66 - H ILE 19 OK 16 100 - 16 - 4.9/6151=4, 2229/4.6=2...(5) HG3 ARG 66 - H ILE 19 OK 16 100 - 16 - 4.9/6151=4, 2229/4.6=2...(5) HG3 ARG 31 - H ILE 19 lone 10 99 - 10 - 7362/3.6=2 Peak 7455 from nnoeabs.peaks (1.00, 8.69, 120.47 ppm; 4.77 A): 4 out of 12 assignments used, quality = 0.99: HG13 ILE 38 + H LYS 21 OK 81 99 - 81 - ~7458=11, 7429/3.6=10...(29) QG2 ILE 19 + H LYS 21 OK 72 100 - 72 - 4.1/6171=20, 4.0/6176=15...(17) HG13 ILE 22 + H LYS 21 OK 61 96 - 64 - 4.6/6201=17, 569/3.0=9...(18) QG1 VAL 50 + H LYS 21 OK 56 100 - 56 - 8143/4.6=9, 1649/4.6=8...(14) QG2 ILE 19 - H MET 76 OK 43 84 - 51 - 4.1/6171=9, 4.0/6176=9...(13) QD1 LEU 29 - H LYS 21 OK 33 100 - 32 - 7429/3.6=4, 7441/4.7=4...(11) HG13 ILE 38 - H MET 76 OK 28 82 - 35 - 1320/4.1=7, 2.1/7456=5...(8) QG1 VAL 50 - H MET 76 OK 24 83 - 29 - ~8154=4, 8144/6152=3...(8) HG13 ILE 22 - H MET 76 OK 22 76 - 29 - 4.6/6201=8, 7485/3.6=4...(8) QG2 VAL 69 - H LYS 21 OK 13 78 - 16 - 3.2/6175=3, ~440=2...(5) QD1 LEU 29 - H MET 76 OK 11 84 - 13 - 7624/3.0=2, 7639/7456=1 QG2 VAL 69 - H MET 76 poor 8 59 - 13 - 8608/4.1=1, 8618/3.6=1, ~8876=1 Peak 7456 from nnoeabs.peaks (0.60, 8.69, 120.47 ppm; 4.61 A): 4 out of 6 assignments used, quality = 0.95: QD1 LEU 35 + H LYS 21 OK 79 100 - 79 - 7458/3.0=18, ~7459=17...(19) QD1 ILE 38 + H LYS 21 OK 50 65 - 77 - 7458/3.0=16, 7463/4.7=10...(28) QG1 VAL 67 + H LYS 21 OK 33 97 - 34 - 2278/3.6=6, 7431/4.4=4...(12) QD1 ILE 38 + H MET 76 OK 28 48 - 57 - 8779/3.6=14, 7871/4.6=14...(13) QD1 LEU 35 - H MET 76 OK 24 83 - 30 - 8779/3.6=4, 8777/4.6=3...(11) QG1 VAL 67 - H MET 76 OK 13 79 - 16 - 8779/3.6=3, 8777/4.6=3...(4) Peak 7512 from nnoeabs.peaks (5.27, 8.16, 113.76 ppm; 3.29 A): 1 out of 1 assignment used, quality = 0.59: * HG SER 24 + H SER 24 OK 59 100 - 59 - 5.0=28, 2.8/6251=17...(7) Peak 7515 from nnoeabs.peaks (5.27, 7.16, 122.44 ppm; 4.39 A): 1 out of 1 assignment used, quality = 0.49: HG SER 24 + H ARG 25 OK 49 100 - 49 - 7512/4.6=28, 2.8/626=21...(6) Peak 7516 from nnoeabs.peaks (4.19, 8.16, 113.76 ppm; 4.28 A): 1 out of 5 assignments used, quality = 0.48: HA ARG 25 + H SER 24 OK 48 99 - 49 - 2.9/6247=22, 3.6/6274=13...(6) HB THR 55 - H SER 24 lone 10 100 - 10 - 3.9/6241=2, 6263/4.6=1 HA ALA 77 - H SER 24 lone 8 93 - 9 - 8824/4.6=3 HA PRO 43 - H SER 24 lone 7 78 - 9 - 6263/4.6=4, 2.3/7520=1 HA SER 86 - H SER 24 lone 2 83 - 2 - Peak 7517 from nnoeabs.peaks (2.03, 8.16, 113.76 ppm; 5.10 A): 5 out of 9 assignments used, quality = 0.92: HB3 ARG 25 + H SER 24 OK 68 99 - 68 - 3.0/7516=26, 4.0/6247=22...(9) HB3 MET 27 + H SER 24 OK 52 100 - 52 - 8977/3.0=18, ~8976=13...(12) HB3 LYS 26 + H SER 24 OK 31 78 - 40 - 4.0/6274=17, 3.0/6244=10...(5) HG3 GLU 56 + H SER 24 OK 18 95 - 19 - 3.9/6239=5, 6265/4.6=3...(5) HB2 LYS 80 + H SER 24 OK 11 83 - 13 - 6265/4.6=3, 2634/7516=2...(5) HB3 GLU 40 - H SER 24 lone 10 97 - 10 - 2.9/6239=3, 593/3.6=2 HG LEU 41 - H SER 24 lone 9 95 - 9 - 8988/6240=1, 542/6242=1...(4) HB3 GLU 14 - H SER 24 poor 8 76 - 10 - 3.0/6239=5, 157/4.6=1 HB2 GLU 72 - H SER 24 lone 3 78 - 4 - Peak 7520 from nnoeabs.peaks (1.91, 8.16, 113.76 ppm; 5.88 A): 4 out of 12 assignments used, quality = 0.92: HB2 ARG 25 + H SER 24 OK 76 99 - 77 - 3.0/7516=30, 4.0/6247=25...(9) HB ILE 33 + H SER 24 OK 41 97 - 42 - 2.1/7695=7, 7693=6...(14) QE MET 42 + H SER 24 OK 26 100 - 26 - 7993/4.6=6, 7996=5...(4) HB2 GLU 56 + H SER 24 OK 23 98 - 24 - 3.0/6239=7, 3.0/7517=4...(4) HB2 PRO 43 - H SER 24 OK 20 100 - 20 - 6264/4.6=5, 2.3/7516=5 HB VAL 67 - H SER 24 OK 18 96 - 19 - 2.1/7524=6, 3.0/6239=5...(4) QE MET 82 - H SER 24 OK 12 97 - 12 - 8924/3.6=2, 6264/4.6=1 HB3 PRO 11 - H SER 24 OK 12 81 - 15 - 4.3/7259=2, 2.3/7521=2 HB3 ARG 36 - H SER 24 OK 12 95 - 12 - 4.6/7836=2, 6264/4.6=1 HB VAL 81 - H SER 24 OK 11 81 - 14 - 2.1/8886=2, 2.1/8887=2 HB2 MET 59 - H SER 24 poor 10 97 - 10 - 6264/4.6=2 QE MET 59 - H SER 24 lone 6 73 - 9 - 6264/4.6=1 Peak 7521 from nnoeabs.peaks (1.80, 8.16, 113.76 ppm; 5.07 A): 4 out of 12 assignments used, quality = 0.89: HG2 ARG 25 + H SER 24 OK 53 100 - 53 - 3.9/7516=22, 4.8/6247=19...(7) HG3 ARG 25 + H SER 24 OK 52 100 - 53 - 3.9/7516=22, 4.8/6247=19...(7) HB3 LYS 21 + H SER 24 OK 43 99 - 43 - 3.0/6242=16, 4.6/6241=13...(7) QE MET 76 + H SER 24 OK 19 90 - 21 - 8792/4.6=8, 2565/4.1=4...(4) HG2 PRO 11 - H SER 24 poor 8 83 - 10 - 6267/4.6=2, 2.3/7520=1 HB2 ARG 66 - H SER 24 lone 7 93 - 7 - HB2 ARG 31 - H SER 24 lone 6 90 - 7 - 4.0/6365=1 HB3 ARG 31 - H SER 24 lone 6 90 - 7 - 4.0/6365=1 HB2 LYS 84 - H SER 24 lone 5 60 - 8 - 3.0/6250=2 HB3 GLU 49 - H SER 24 lone 5 78 - 6 - 6267/4.6=1 HG2 ARG 63 - H SER 24 lone 5 90 - 5 - HB2 ARG 36 - H SER 24 lone 4 60 - 6 - 4.6/7836=1, 1.8/7520=1 Peak 7522 from nnoeabs.peaks (1.01, 8.16, 113.76 ppm; 4.95 A): 4 out of 6 assignments used, quality = 0.99: QD1 LEU 29 + H SER 24 OK 81 95 - 86 - 7621/5.0=21, 895/3.0=14...(23) HG13 ILE 22 + H SER 24 OK 71 100 - 71 - 3.2/7525=27, 3.8/6242=13...(16) QG2 ILE 19 + H SER 24 OK 52 95 - 55 - 7386/4.7=11, 7386/4.7=11...(16) QD2 LEU 29 + H SER 24 OK 46 63 - 73 - 903/3.0=10, 2.1/901=10...(17) HG13 ILE 38 - H SER 24 OK 44 83 - 53 - 2.1/7870=10, 3.8/6240=8...(16) QG1 VAL 50 - H SER 24 OK 32 87 - 37 - 8145/4.6=8, 4.4/6241=5...(12) Peak 7523 from nnoeabs.peaks (0.76, 8.16, 113.76 ppm; 5.71 A): 3 out of 6 assignments used, quality = 0.94: QD1 ILE 22 + H SER 24 OK 77 99 - 77 - 3.0/7525=35, 4.9/6241=15...(14) QG2 ILE 38 + H SER 24 OK 56 100 - 56 - 3.2/7524=11, 1309/4.6=11...(14) QD2 LEU 20 + H SER 24 OK 41 100 - 41 - 3.8/6239=15, 7411/4.6=7...(11) HG3 LYS 51 - H SER 24 OK 29 100 - 29 - 5.0/6241=7, 6230/4.6=5...(9) HG2 LYS 51 - H SER 24 OK 29 100 - 29 - 5.0/6241=7, 6230/4.6=5...(9) QD1 LEU 17 - H SER 24 OK 14 63 - 23 - 7328/7524=3, 7343/4.1=3...(6) Peak 7524 from nnoeabs.peaks (0.60, 8.16, 113.76 ppm; 5.65 A): 3 out of 3 assignments used, quality = 0.89: QD1 LEU 35 + H SER 24 OK 75 100 - 75 - 7802/5.0=32, 7807=16...(14) QD1 ILE 38 + H SER 24 OK 46 73 - 63 - 7529/4.1=14, 7527/4.1=14...(13) QG1 VAL 67 + H SER 24 OK 19 99 - 19 - 3.2/6239=5, 2.1/7520=3...(5) Peak 7525 from nnoeabs.peaks (0.41, 8.16, 113.76 ppm; 5.19 A): 2 out of 2 assignments used, quality = 0.86: QG2 ILE 22 + H SER 24 OK 84 97 - 87 - 7508/3.6=38, 6227/4.6=31...(16) QB ALA 57 + H SER 24 OK 12 78 - 15 - 7536/4.6=6, 7582/7567=2 Peak 7530 from nnoeabs.peaks (7.63, 7.16, 122.44 ppm; 4.98 A): 3 out of 3 assignments used, quality = 0.82: H MET 27 + H ARG 25 OK 73 98 - 75 - 6295/4.6=23, 7531/2.9=23...(15) H MET 59 + H ARG 25 OK 24 78 - 31 - 7531/2.9=8, 6293/4.6=6...(8) HD22 ASN 12 + H ARG 25 OK 10 83 - 12 - 7531/2.9=3, 6293/4.6=3 Peak 7533 from nnoeabs.peaks (1.68, 7.16, 122.44 ppm; 5.20 A): 5 out of 11 assignments used, quality = 0.98: HB2 LYS 26 + H ARG 25 OK 64 96 - 67 - 4.0/6276=24, 4.3/7530=20...(9) HG12 ILE 22 + H ARG 25 OK 58 90 - 64 - 3.2/7536=23, 3.8/6256=16...(10) QB ALA 77 + H ARG 25 OK 57 98 - 58 - 8823=9, 2.1/8824=8...(16) HD2 LYS 26 + H ARG 25 OK 49 98 - 50 - 6.0/6276=16, 4.7/6258=14...(7) HD3 LYS 26 + H ARG 25 OK 48 97 - 50 - 6.0/6276=16, 4.7/6258=14...(7) HD3 LYS 80 - H ARG 25 OK 24 78 - 30 - 3.0/7534=5, ~2634=4...(10) HD2 LYS 84 - H ARG 25 OK 19 95 - 20 - 6289/4.6=3, 3.0/7534=2...(6) HD3 LYS 84 - H ARG 25 OK 19 93 - 20 - 6289/4.6=3, 3.0/7534=2...(6) HG3 ARG 63 - H ARG 25 OK 14 85 - 16 - 3.0/8488=4, 3.0/8489=4 HB3 LYS 37 - H ARG 25 poor 10 96 - 10 - HB2 LYS 37 - H ARG 25 lone 10 98 - 10 - 8987/7868=1 Peak 7534 from nnoeabs.peaks (1.41, 7.16, 122.44 ppm; 5.37 A): 4 out of 8 assignments used, quality = 0.94: HG3 LYS 26 + H ARG 25 OK 61 100 - 61 - 4.7/6276=22, 4.0/6258=16...(14) HG2 LYS 26 + H ARG 25 OK 61 100 - 61 - 4.7/6276=22, 4.0/6258=16...(14) HG2 LYS 80 + H ARG 25 OK 40 97 - 42 - 7539/4.0=5, ~2634=5...(16) HG LEU 35 + H ARG 25 OK 34 97 - 35 - 2.1/7808=11, 2.1/7805=9...(11) QB ALA 61 - H ARG 25 OK 22 92 - 24 - 2.9/6814=3, 8425/4.6=2...(8) HG2 LYS 84 - H ARG 25 OK 15 73 - 21 - 6287/4.6=3, 4.0/6261=2...(6) HG3 LYS 84 - H ARG 25 OK 15 73 - 21 - 6287/4.6=3, 4.0/6261=2...(6) QB ALA 48 - H ARG 25 poor 9 63 - 14 - 3.7/8735=2, 2.1/6262=2 Peak 7535 from nnoeabs.peaks (1.01, 7.16, 122.44 ppm; 5.36 A): 5 out of 5 assignments used, quality = 0.99: QD1 LEU 29 + H ARG 25 OK 76 97 - 79 - 2.1/7613=16, 7615=15...(18) HG13 ILE 22 + H ARG 25 OK 73 100 - 73 - 3.2/7536=24, 3.8/6256=16...(16) QG2 ILE 19 + H ARG 25 OK 54 97 - 56 - 7379=12, 3.2/7378=6...(21) QG1 VAL 50 + H ARG 25 OK 53 90 - 59 - 8145=16, 2.1/8142=10...(16) HG13 ILE 38 + H ARG 25 OK 49 87 - 56 - 2.1/7868=11, 3.8/6255=9...(17) Peak 7536 from nnoeabs.peaks (0.40, 7.16, 122.44 ppm; 5.44 A): 2 out of 2 assignments used, quality = 0.90: QG2 ILE 22 + H ARG 25 OK 86 99 - 87 - 7525/4.6=25, 7546/4.0=24...(18) QB ALA 57 + H ARG 25 OK 29 71 - 41 - 7582/7565=5, 2.9/8348=5...(13) Peak 7550 from nnoeabs.peaks (2.55, 8.06, 115.31 ppm; 5.39 A): 4 out of 6 assignments used, quality = 0.81: HG3 MET 27 + H LYS 26 OK 47 99 - 48 - 4.9/6295=26, 4.1/7551=9...(9) HG2 MET 27 + H LYS 26 OK 46 97 - 48 - 4.9/6295=26, 4.1/7551=9...(9) HG2 MET 59 + H LYS 26 OK 21 92 - 23 - 6309/4.6=6, 5.0/6293=6...(5) HG3 MET 76 + H LYS 26 OK 16 95 - 17 - 3.4/6281=4, 6309/4.6=2...(4) HG3 GLU 64 - H LYS 26 lone 6 65 - 10 - 6308/4.6=4, 4.1/7551=2 HG3 GLU 75 - H LYS 26 lone 3 78 - 4 - Peak 7551 from nnoeabs.peaks (4.33, 8.06, 115.31 ppm; 5.90 A): 6 out of 6 assignments used, quality = 0.90: HA MET 27 + H LYS 26 OK 62 100 - 62 - 2.9/6293=36, 4.1/7550=11...(8) HB2 SER 24 + H LYS 26 OK 42 63 - 67 - 3.0/6275=36, 4.3/6276=27...(4) HA VAL 69 + H LYS 26 OK 20 99 - 21 - 6305/4.6=5, 8607/4.7=3...(6) HA LYS 84 + H LYS 26 OK 20 65 - 31 - 3.0/6281=5, 4.0/6287=3...(11) HA ASP 18 + H LYS 26 OK 16 89 - 18 - ~692=3, 3.6/6139=2...(7) HA GLU 64 + H LYS 26 OK 15 100 - 15 - 6305/4.6=7, 4.1/7550=2 Peak 7554 from nnoeabs.peaks (4.20, 7.62, 119.04 ppm; 4.24 A): 3 out of 5 assignments used, quality = 0.63: HA ARG 25 + H MET 27 OK 49 83 - 60 - 7531=24, 3.6/6295=24...(8) HA ALA 77 + H MET 27 OK 16 100 - 16 - 2.1/6301=4, 2577/4.3=2...(5) HB THR 55 + H MET 27 OK 13 99 - 13 - 2.1/8282=8 HA LEU 41 - H MET 27 poor 10 57 - 17 - 3.0/6310=5, 3.7/6307=3...(6) HA SER 86 - H MET 27 lone 2 99 - 2 - Peak 7555 from nnoeabs.peaks (4.08, 7.62, 119.04 ppm; 6.50 A): 4 out of 4 assignments used, quality = 0.81: HB3 SER 24 + H MET 27 OK 47 87 - 55 - 4.3/7530=27, 7519/5.5=9...(9) HA MET 76 + H MET 27 OK 37 99 - 37 - 2525/4.9=7, 2525/4.9=7...(11) HA LYS 80 + H MET 27 OK 33 96 - 34 - 3.8/6300=6, 2630/4.3=6...(9) HA3 GLY 47 + H MET 27 OK 15 96 - 15 - 1573/4.6=4, 4.7/8423=2 Peak 7574 from nnoeabs.peaks (1.02, 7.62, 119.04 ppm; 4.34 A): 3 out of 5 assignments used, quality = 0.78: QD2 LEU 29 + H MET 27 OK 59 87 - 68 - 7610=18, 7608/4.7=15...(13) QD1 LEU 29 + H MET 27 OK 39 76 - 52 - 2.1/7610=19, 7579/4.0=9...(11) HG13 ILE 22 + H MET 27 OK 12 96 - 13 - 7579/4.0=2, 1.8/6301=2...(6) QG2 ILE 19 - H MET 27 poor 9 76 - 12 - 7375/4.6=2, 7579/4.0=2...(5) QG1 VAL 50 - H MET 27 poor 9 63 - 14 - 3.9/6295=3, 1644/4.6=2...(6) Peak 7575 from nnoeabs.peaks (-0.10, 7.62, 119.04 ppm; 6.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 7584 from nnoeabs.peaks (0.98, 8.93, 120.99 ppm; 4.02 A): 4 out of 7 assignments used, quality = 0.92: QD1 LEU 29 + H ASN 28 OK 73 96 - 77 - 2.1/7585=22, 7620/2.9=17...(16) QG2 VAL 69 + H ASN 28 OK 54 97 - 57 - 8644=18, 8631/7603=7...(13) HG13 ILE 38 + H ASN 28 OK 31 100 - 31 - 7586/2.9=6, 7894/3.9=5...(12) QG1 VAL 50 + H ASN 28 OK 11 99 - 10 - 2.1/7585=2, 7586/2.9=2 QG2 ILE 19 - H ASN 28 lone 10 96 - 10 - 6349/4.6=2, 7586/2.9=2 QG1 VAL 81 - H ASN 28 poor 9 73 - 12 - 4.1/6325=3, 2742/4.6=2...(4) HG13 ILE 22 - H ASN 28 lone 5 76 - 7 - 7579/4.2=1, 7576/3.6=1 Peak 7585 from nnoeabs.peaks (1.06, 8.93, 120.99 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.80: QD2 LEU 29 + H ASN 28 OK 80 87 - 92 - 7608=34, 7622/2.9=24...(17) HB2 LEU 35 - H ASN 28 lone 8 100 - 8 - 6350/4.6=5, 900/7584=2 QG2 VAL 50 - H ASN 28 lone 8 97 - 8 - 2.1/7584=3, ~7586=1 Peak 7591 from nnoeabs.peaks (1.91, 6.83, 112.50 ppm; 5.14 A): 1 out of 26 assignments used, quality = 0.95: HB VAL 67 + HD21 ASN 28 OK 95 98 - 97 - 2.1/7592=42, ~7595=36...(15) HB ILE 33 - HD21 ASN 28 OK 25 99 - 25 - 7594/1.7=7, ~1012=4...(7) HB2 MET 59 - HE21 GLN 83 OK 20 56 - 35 - 1907/1.7=6, ~1916=6...(11) HB VAL 67 - HE21 GLN 83 OK 11 55 - 19 - 2276/6.4=4, 9032=4...(6) HB2 MET 59 - HD21 ASN 28 lone 7 99 - 7 - 2285/7592=2, 7594/1.7=2 QE MET 59 - HE21 GLN 83 poor 7 31 - 22 - ~1932=5, 1940/1.7=4...(7) QE MET 42 - HD21 ASN 28 lone 6 100 - 6 - 7594/1.7=2 HB VAL 81 - HD21 ASN 28 lone 6 73 - 8 - ~7590=2, 7594/1.7=1, ~7587=1 HB3 PRO 11 - HD21 ASN 28 lone 6 87 - 6 - 7594/1.7=2 HB2 GLU 56 - HD21 ASN 28 lone 5 96 - 6 - 7594/1.7=1, 2285/7592=1 HB3 ARG 36 - HD21 ASN 28 lone 5 90 - 5 - 7594/1.7=1 HB2 GLN 71 - HD21 ASN 28 lone 5 63 - 7 - ~2359=2, 7594/1.7=1 QE MET 82 - HD21 ASN 28 lone 4 93 - 5 - 7594/1.7=1 HB2 PRO 43 - HD21 ASN 28 lone 4 100 - 4 - 7594/1.7=1 QE MET 82 - HE21 GLN 83 lone 4 50 - 7 - 7177/6.4=3, 2794/4.6=1 HB2 ARG 25 - HD21 ASN 28 lone 3 97 - 3 - HB2 PRO 43 - HE21 GLN 83 lone 3 59 - 5 - HB2 GLU 56 - HE21 GLN 83 lone 2 52 - 5 - ~1838=2 QE MET 42 - HE21 GLN 83 lone 2 59 - 4 - 7177/6.4=1 HB ILE 33 - HE21 GLN 83 lone 2 56 - 3 - QE MET 59 - HD21 ASN 28 lone 2 65 - 3 - HB VAL 81 - HE21 GLN 83 lone 2 36 - 5 - 7177/6.4=3 HB2 ARG 25 - HE21 GLN 83 lone 2 53 - 3 - HB3 ARG 36 - HE21 GLN 83 lone 1 48 - 3 - HB2 GLN 71 - HE21 GLN 83 lone 1 30 - 4 - 2364/3.5=1 HB3 PRO 11 - HE21 GLN 83 lone 1 45 - 2 - Peak 7592 from nnoeabs.peaks (0.80, 6.83, 112.50 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.91: QG2 VAL 67 + HD21 ASN 28 OK 91 100 - 91 - 7595/1.7=40, 2.1/7593=28...(15) QG2 VAL 67 - HE21 GLN 83 poor 8 58 - 14 - 9036=3, 2.1/9034=3...(5) Peak 7593 from nnoeabs.peaks (0.59, 6.83, 112.50 ppm; 3.67 A): 3 out of 6 assignments used, quality = 0.89: QG1 VAL 67 + HD21 ASN 28 OK 83 100 - 83 - 7596/1.7=25, 2.1/7592=24...(13) QD1 ILE 38 + HD21 ASN 28 OK 25 93 - 27 - 7596/1.7=7, 7589/3.5=6...(10) QD1 LEU 35 + HD21 ASN 28 OK 13 99 - 13 - 7596/1.7=5, 7589/3.5=3...(4) QG1 VAL 67 - HE21 GLN 83 poor 6 58 - 11 - 9034=3, 2.1/7592=2...(5) QD1 ILE 38 - HE21 GLN 83 lone 1 50 - 2 - QD1 LEU 35 - HE21 GLN 83 lone 1 56 - 1 - Peak 7594 from nnoeabs.peaks (1.91, 7.26, 112.50 ppm; 4.94 A): 1 out of 13 assignments used, quality = 0.94: HB VAL 67 + HD22 ASN 28 OK 94 98 - 96 - 2.1/7595=45, 2.1/7596=33...(14) HB ILE 33 - HD22 ASN 28 OK 32 99 - 32 - 2.1/1012=5, 1004=5...(8) QE MET 42 - HD22 ASN 28 lone 9 100 - 9 - 7591/1.7=1 HB2 MET 59 - HD22 ASN 28 lone 8 99 - 8 - 2285/7595=2, 2279/7596=1 HB3 PRO 11 - HD22 ASN 28 lone 7 87 - 8 - HB2 GLU 56 - HD22 ASN 28 lone 7 96 - 7 - 2285/7595=1 HB VAL 81 - HD22 ASN 28 lone 7 73 - 9 - ~7590=2, ~7587=1, 2.1/8641=1 QE MET 82 - HD22 ASN 28 lone 6 93 - 6 - HB2 GLN 71 - HD22 ASN 28 lone 6 63 - 9 - ~2359=2 HB3 ARG 36 - HD22 ASN 28 lone 5 90 - 6 - HB2 PRO 43 - HD22 ASN 28 lone 5 100 - 4 - HB2 ARG 25 - HD22 ASN 28 lone 4 97 - 4 - QE MET 59 - HD22 ASN 28 lone 2 65 - 3 - Peak 7595 from nnoeabs.peaks (0.81, 7.26, 112.50 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.88: QG2 VAL 67 + HD22 ASN 28 OK 88 99 - 89 - 7592/1.7=33, 2.1/7596=29...(14) Peak 7596 from nnoeabs.peaks (0.59, 7.26, 112.50 ppm; 3.59 A): 3 out of 3 assignments used, quality = 0.89: QG1 VAL 67 + HD22 ASN 28 OK 82 100 - 82 - 2.1/7595=27, 9033=26...(12) QD1 ILE 38 + HD22 ASN 28 OK 24 87 - 27 - 7593/1.7=7, 7589/3.5=5...(10) QD1 LEU 35 + HD22 ASN 28 OK 16 100 - 16 - 7593/1.7=4, 7589/3.5=3...(5) Peak 7599 from nnoeabs.peaks (5.08, 6.83, 112.50 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.88: HA HIS 68 + HD21 ASN 28 OK 88 99 - 89 - 7600/1.7=44, 7598/3.5=40...(14) HA HIS 68 - HE21 GLN 83 poor 9 57 - 16 - 3.0/6931=3, 2293=2...(6) Peak 7600 from nnoeabs.peaks (5.08, 7.26, 112.50 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.82: HA HIS 68 + HD22 ASN 28 OK 82 97 - 84 - 7598/3.5=35, 7599/1.7=32...(17) Peak 7603 from nnoeabs.peaks (5.07, 8.93, 120.99 ppm; 5.58 A): 1 out of 1 assignment used, quality = 0.75: HA HIS 68 + H ASN 28 OK 75 98 - 77 - 7598/3.9=41, 7597/3.9=27...(6) Peak 7646 from nnoeabs.peaks (0.91, 8.18, 116.29 ppm; 3.56 A): 4 out of 6 assignments used, quality = 0.82: QD1 ILE 33 + H THR 30 OK 62 100 - 62 - 7702=10, 7731/3.9=8...(21) QG1 VAL 78 + H THR 30 OK 31 100 - 31 - 2.1/6362=6, 7653/3.9=4...(10) QD1 ILE 19 + H THR 30 OK 22 78 - 29 - 7635/4.6=4, 7382/3.6=4...(10) QD1 LEU 41 + H THR 30 OK 11 93 - 12 - 7974/4.0=3, 7653/3.9=2 QG2 VAL 81 - H THR 30 poor 10 60 - 16 - 2.1/8886=3, 4.1/6353=3...(6) QD1 LEU 62 - H THR 30 poor 8 76 - 11 - 3.9/6361=2, 7653/3.9=2 Peak 7661 from nnoeabs.peaks (1.93, 8.18, 116.29 ppm; 4.21 A): 9 out of 16 assignments used, quality = 0.88: HB ILE 33 + H THR 30 OK 44 68 - 64 - 3.2/7646=15, 2.1/7695=7...(19) HB VAL 69 + H THR 30 OK 28 93 - 30 - 4.0/7675=10, 9000/3.6=8...(6) HB VAL 81 + H THR 30 OK 23 100 - 22 - 2.1/8886=5, 4.5/6353=4...(5) HB2 GLU 56 + H THR 30 OK 22 99 - 22 - 4.4/6353=5, 3.9/6363=4...(7) QE MET 42 + H THR 30 OK 16 85 - 19 - 7996=4, 8018/4.0=3, 7997/4.5=2 QE MET 82 + H THR 30 OK 14 100 - 14 - 2791/4.5=4, 6.0/6353=3 HG3 PRO 11 + H THR 30 OK 11 83 - 14 - 2.3/6360=2, 71/3.0=2...(5) HB3 ARG 36 + H THR 30 OK 11 100 - 11 - 1.8/6355=2, 4.6/7836=1 HB2 ARG 25 + H THR 30 OK 10 99 - 11 - 4.0/6259=4, 4.4/6274=3 HB3 LYS 80 - H THR 30 lone 8 90 - 8 - 9000/3.6=1 HB2 ARG 65 - H THR 30 lone 5 76 - 7 - 4.0/6890=2, 3.0/2147=1 QE MET 59 - H THR 30 lone 4 99 - 4 - HB2 PRO 43 - H THR 30 lone 3 87 - 4 - HB VAL 67 - H THR 30 lone 3 63 - 5 - HB2 MET 59 - H THR 30 lone 2 68 - 3 - HG3 PRO 43 - H THR 30 lone 2 65 - 3 - Peak 7669 from nnoeabs.peaks (2.90, 8.18, 116.29 ppm; 4.18 A): 4 out of 8 assignments used, quality = 0.78: HB2 HIS 68 + H THR 30 OK 41 95 - 44 - 8590=9, 1.8/8590=9...(9) HB3 HIS 68 + H THR 30 OK 41 93 - 44 - 8590=9, 1.8/8590=9...(9) HB3 ASP 73 + H THR 30 OK 24 97 - 25 - 7667/3.9=5, 3.0/6361=4...(8) HE3 LYS 37 + H THR 30 OK 18 100 - 18 - 3.0/6356=4, 3.9/6362=3...(6) HE2 LYS 21 - H THR 30 lone 9 98 - 9 - 3.6/6356=2, 6.3/439=1 HB2 CYS 54 - H THR 30 lone 9 99 - 9 - 3.9/6699=2, 4.3/6713=2 HE2 LYS 80 - H THR 30 lone 6 100 - 5 - HE3 LYS 80 - H THR 30 lone 4 93 - 5 - Peak 7675 from nnoeabs.peaks (8.57, 8.18, 116.29 ppm; 4.48 A): 3 out of 3 assignments used, quality = 0.84: H LEU 35 + H THR 30 OK 58 99 - 58 - 3.6/9013=19, 3.8/6359=8...(15) H VAL 69 + H THR 30 OK 56 100 - 57 - 8633=18, 9001/3.6=13...(13) H ASN 12 + H THR 30 OK 14 95 - 15 - 7676/4.0=3, 7607/6359=1...(4) Peak 7682 from nnoeabs.peaks (7.27, 7.27, 84.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 63 + HE ARG 63 OK 100 100 - 100 Peak 7684 from nnoeabs.peaks (3.19, 7.27, 84.43 ppm; 4.82 A): 3 out of 7 assignments used, quality = 1.00: HD3 ARG 63 + HE ARG 63 OK 100 100 - 100 - 2.9=100 HD2 ARG 31 + HE ARG 63 OK 54 100 - 54 - 2091/2.9=7, 7683=7...(19) HD3 ARG 31 + HE ARG 63 OK 54 100 - 54 - 2091/2.9=7, 7683=7...(19) HD3 ARG 36 - HE ARG 63 OK 35 81 - 44 - ~8954=7, 1177/2.9=7...(14) HB2 HIS 3 - HE ARG 63 OK 30 96 - 31 - 1.8/7685=6, 9/2.9=5...(9) HD3 ARG 65 - HE ARG 63 OK 20 100 - 19 - 2082/4.0=2, 2073/4.0=2...(8) HD2 ARG 66 - HE ARG 63 OK 11 100 - 10 - 2044/6.4=1, 2082/4.0=1 Peak 7685 from nnoeabs.peaks (3.09, 7.27, 84.43 ppm; 4.78 A): 2 out of 4 assignments used, quality = 1.00: HD2 ARG 63 + HE ARG 63 OK 100 100 - 100 - 2.9=100 HB3 TYR 60 + HE ARG 63 OK 58 97 - 60 - ~8488=11, 2081/4.0=9...(14) HD2 ARG 36 - HE ARG 63 OK 31 68 - 46 - ~8954=7, 2072/4.0=6...(14) HB3 HIS 3 - HE ARG 63 OK 30 93 - 32 - 13/2.9=5, ~9=4...(12) Peak 7691 from nnoeabs.peaks (7.95, 7.26, 121.91 ppm; 4.99 A): 0 out of 2 assignments used, low quality = 0.13: H THR 55 - H ILE 33 OK 13 99 - 13 - 3.6/8255=5, ~7717=2, 6712/3.5=1 H ILE 22 - H ILE 33 poor 8 63 - 12 - 4.6/6390=5, 6201/4.6=3 Peak 7713 from nnoeabs.peaks (4.11, 7.26, 121.91 ppm; 3.85 A): 3 out of 5 assignments used, quality = 0.65: HB THR 30 + H ILE 33 OK 46 90 - 51 - 2.1/7670=11, 7656/4.6=11...(11) HA ARG 31 + H ILE 33 OK 25 97 - 26 - 3.6/6388=16, 7714/4.0=3...(5) HA ASP 73 + H ILE 33 OK 14 90 - 15 - 2440/4.6=3, 8722/3.5=2...(6) HA LYS 80 - H ILE 33 lone 7 89 - 8 - 2.9/7119=1 HA3 GLY 47 - H ILE 33 lone 5 89 - 5 - 7714/4.0=1, 8095/5.0=1 Peak 7733 from nnoeabs.peaks (1.29, 7.26, 121.91 ppm; 4.19 A): 6 out of 6 assignments used, quality = 0.91: QG2 THR 30 + H ILE 33 OK 62 97 - 64 - 2.1/7713=19, 7670=16...(11) QG2 VAL 78 + H ILE 33 OK 56 97 - 59 - 2.1/6398=10, 2610=7...(18) HG2 LYS 37 + H ILE 33 OK 16 95 - 16 - 7736/4.0=3, 7735/4.0=3...(6) QG2 THR 70 + H ILE 33 OK 15 60 - 25 - 7670=5, 7665/4.6=5...(8) HD3 LYS 51 + H ILE 33 OK 12 97 - 13 - 7734/3.0=2, 7736/4.0=2...(6) HD2 LYS 51 + H ILE 33 OK 12 96 - 12 - 7734/3.0=2, 7736/4.0=2...(6) Peak 7753 from nnoeabs.peaks (8.17, 9.21, 126.92 ppm; 4.96 A): 2 out of 6 assignments used, quality = 0.96: HE22 GLN 71 + H ASN 34 OK 90 100 - 90 - 1.7/7756=48, 8666=46...(10) H THR 30 + H ASN 34 OK 63 98 - 64 - 9013/3.0=23, 7675/4.6=12...(12) H VAL 53 - H ASN 34 OK 24 100 - 24 - 4.0/6405=4, 7695/4.4=4...(9) H SER 24 - H ASN 34 OK 18 100 - 18 - 7695/4.4=4, 7520/4.4=3...(6) H GLY 52 - H ASN 34 OK 12 71 - 18 - 6661/3.6=4, 7693/4.4=3...(6) H LYS 84 - H ASN 34 OK 12 71 - 17 - 5.7/7766=2, 5.7/7766=2...(9) Peak 7756 from nnoeabs.peaks (6.52, 9.21, 126.92 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.74: HE21 GLN 71 + H ASN 34 OK 74 92 - 81 - 8665=38, 1.7/8666=29...(6) Peak 7761 from nnoeabs.peaks (7.19, 7.73, 111.77 ppm; 6.50 A): 2 out of 3 assignments used, quality = 0.94: H LYS 37 + HD21 ASN 34 OK 87 100 - 88 - 7858/3.5=31, 5.0/7775=29...(8) H ALA 61 + HD21 ASN 34 OK 53 83 - 63 - 7759/3.5=15, 7762/1.7=15...(13) QD TYR 60 - HD21 ASN 34 OK 28 89 - 31 - 4.5/6818=8, 4.5/6803=6...(6) Peak 7762 from nnoeabs.peaks (7.20, 7.00, 111.77 ppm; 4.92 A): 2 out of 4 assignments used, quality = 0.83: H LYS 37 + HD22 ASN 34 OK 70 97 - 72 - 5.0/7773=20, 7858/3.5=19...(10) H ALA 61 + HD22 ASN 34 OK 43 99 - 44 - 6818/1.7=10, 7759/3.5=10...(11) QD TYR 60 - HD22 ASN 34 poor 9 60 - 16 - 7759/3.5=3, 7761/1.7=3...(5) HE ARG 16 - HD22 ASN 34 poor 7 63 - 11 - 2.9/6423=2, 7308/3.5=1...(5) Peak 7765 from nnoeabs.peaks (2.36, 9.21, 126.92 ppm; 5.56 A): 1 out of 4 assignments used, quality = 0.91: HB3 GLN 71 + H ASN 34 OK 91 98 - 93 - 9041=43, 7721/3.6=38...(9) HG3 GLN 83 - H ASN 34 lone 5 81 - 6 - 6982/8666=2, 6974/8665=1 HG3 GLU 72 - H ASN 34 lone 4 76 - 6 - 2431/9042=2 HG2 GLN 83 - H ASN 34 lone 3 78 - 3 - Peak 7766 from nnoeabs.peaks (1.66, 9.21, 126.92 ppm; 5.20 A): 7 out of 11 assignments used, quality = 0.90: HB3 LYS 37 + H ASN 34 OK 39 100 - 39 - 7767/4.0=9, 7848/5.6=9...(6) HB2 LYS 37 + H ASN 34 OK 38 99 - 39 - 7835/4.0=9, 7848/5.6=9...(6) HD3 LYS 84 + H ASN 34 OK 27 100 - 27 - 3.0/6409=5, 3.0/6409=5...(11) HD2 LYS 84 + H ASN 34 OK 27 100 - 27 - 3.0/6409=5, 3.0/6409=5...(11) HD3 LYS 26 + H ASN 34 OK 22 99 - 22 - 3.0/6409=4, 3.0/6409=4...(9) HD2 LYS 26 + H ASN 34 OK 22 99 - 22 - 3.0/6409=4, 3.0/6409=4...(9) QB ALA 77 + H ASN 34 OK 16 99 - 16 - 2579/3.6=4, 8689/8666=2...(5) HG LEU 62 - H ASN 34 poor 9 60 - 14 - 5.2/6411=4, 2.1/6407=3...(6) HB2 LYS 51 - H ASN 34 poor 7 71 - 10 - 7847/8665=2, 4.4/7753=2...(4) HG12 ILE 22 - H ASN 34 lone 6 100 - 6 - HB2 LYS 26 - H ASN 34 lone 5 63 - 8 - 5.0/6409=3, 5.0/6409=3 Peak 7769 from nnoeabs.peaks (1.64, 7.73, 111.77 ppm; 4.16 A): 7 out of 18 assignments used, quality = 0.94: HB3 LYS 37 + HD21 ASN 34 OK 59 76 - 78 - 3.0/7775=18, ~7773=15...(18) HB2 LYS 37 + HD21 ASN 34 OK 53 68 - 78 - 3.0/7775=18, ~7773=15...(18) HD3 LYS 84 + HD21 ASN 34 OK 23 81 - 28 - 3.0/6417=4, 3.0/6417=4...(11) HD2 LYS 84 + HD21 ASN 34 OK 22 78 - 28 - 3.0/6417=4, 3.0/6417=4...(11) HG LEU 62 + HD21 ASN 34 OK 20 97 - 20 - 2013=4, 2.1/2021=2...(10) HD3 LYS 26 + HD21 ASN 34 OK 18 71 - 25 - 3.0/6417=4, 3.0/6417=4...(10) HD2 LYS 26 + HD21 ASN 34 OK 17 68 - 25 - 3.0/6417=4, 3.0/6417=4...(10) HG LEU 20 - HD21 ASN 34 lone 7 83 - 9 - 3.0/7775=3, ~7773=2 QB ALA 77 - HD21 ASN 34 lone 5 68 - 7 - 8810/7775=2, 7771/1.7=1 HB2 LYS 51 - HD21 ASN 34 lone 4 99 - 4 - HG12 ILE 38 - HD21 ASN 34 lone 4 78 - 5 - ~7902=2 HB3 MET 76 - HD21 ASN 34 lone 4 95 - 4 - HD3 LYS 21 - HD21 ASN 34 lone 3 93 - 3 - HD2 LYS 21 - HD21 ASN 34 lone 3 93 - 3 - HG3 ARG 66 - HD21 ASN 34 lone 3 96 - 3 - HG2 ARG 66 - HD21 ASN 34 lone 3 93 - 3 - HG12 ILE 22 - HD21 ASN 34 lone 3 85 - 3 - HG3 ARG 31 - HD21 ASN 34 lone 2 81 - 3 - Peak 7770 from nnoeabs.peaks (1.93, 7.00, 111.77 ppm; 5.45 A): 9 out of 15 assignments used, quality = 0.91: QE MET 42 + HD22 ASN 34 OK 43 81 - 53 - 3.3/1458=13, 4.3/1437=12...(10) HB ILE 33 + HD22 ASN 34 OK 26 63 - 42 - ~7719=14, ~7718=14...(5) QE MET 59 + HD22 ASN 34 OK 24 99 - 24 - 3.4/6424=7, 1945/3.5=6...(5) HB2 MET 59 + HD22 ASN 34 OK 22 63 - 35 - 3.0/6424=7, ~1903=6...(8) HB2 PRO 43 + HD22 ASN 34 OK 22 83 - 26 - 3.0/8046=11, 3.0/8047=11 HB3 ARG 36 + HD22 ASN 34 OK 21 100 - 21 - 4.6/7762=16 HG3 PRO 43 + HD22 ASN 34 OK 19 71 - 26 - 2.3/8047=13, 2.3/8046=12 QE MET 82 + HD22 ASN 34 OK 15 99 - 15 - 8923/1430=5, 8917/1444=2...(4) HB2 GLU 56 + HD22 ASN 34 OK 13 98 - 13 - 3.0/7946=2, ~8992=2...(4) HB VAL 81 - HD22 ASN 34 lone 7 100 - 7 - 2730/8047=2 HB3 LYS 80 - HD22 ASN 34 lone 5 93 - 5 - HG3 PRO 11 - HD22 ASN 34 lone 5 87 - 5 - HB2 ARG 25 - HD22 ASN 34 lone 4 97 - 5 - HB VAL 69 - HD22 ASN 34 lone 3 96 - 3 - HB2 ARG 65 - HD22 ASN 34 lone 3 81 - 4 - Peak 7771 from nnoeabs.peaks (1.65, 7.00, 111.77 ppm; 4.00 A): 3 out of 15 assignments used, quality = 0.94: HB3 LYS 37 + HD22 ASN 34 OK 73 97 - 75 - 3.0/7773=19, 3.0/7774=13...(17) HB2 LYS 37 + HD22 ASN 34 OK 70 93 - 75 - 3.0/7773=19, 3.0/7774=13...(17) HD3 LYS 84 + HD22 ASN 34 OK 26 98 - 26 - 3.0/6423=4, 3.0/6423=4...(11) HD2 LYS 84 - HD22 ASN 34 OK 26 97 - 26 - 3.0/6423=4, 3.0/6423=4...(11) HD3 LYS 26 - HD22 ASN 34 OK 22 95 - 23 - 3.0/6423=3, 3.0/6423=3...(10) HD2 LYS 26 - HD22 ASN 34 OK 21 93 - 23 - 3.0/6423=3, 3.0/6423=3...(10) HG LEU 62 - HD22 ASN 34 OK 12 78 - 14 - 2013/1.7=3, ~2029=2...(8) QB ALA 77 - HD22 ASN 34 lone 9 93 - 10 - 8810/7773=2, 8809/7774=1 HB2 LYS 51 - HD22 ASN 34 lone 6 87 - 6 - HG12 ILE 22 - HD22 ASN 34 lone 3 99 - 3 - HB3 MET 76 - HD22 ASN 34 lone 2 71 - 3 - HD3 LYS 21 - HD22 ASN 34 lone 2 68 - 3 - HD2 LYS 21 - HD22 ASN 34 lone 2 68 - 3 - HG3 ARG 66 - HD22 ASN 34 lone 2 73 - 3 - HG2 ARG 66 - HD22 ASN 34 lone 2 68 - 3 - Peak 7773 from nnoeabs.peaks (1.35, 7.00, 111.77 ppm; 4.82 A): 2 out of 3 assignments used, quality = 0.82: HG3 LYS 37 + HD22 ASN 34 OK 80 99 - 80 - 7775/1.7=29, 1.8/7774=22...(12) HB3 LEU 20 + HD22 ASN 34 OK 12 90 - 13 - 7775/1.7=5, 6473/7762=3 QB ALA 48 - HD22 ASN 34 lone 4 71 - 6 - 7775/1.7=2 Peak 7774 from nnoeabs.peaks (1.29, 7.00, 111.77 ppm; 5.23 A): 3 out of 5 assignments used, quality = 0.87: HG2 LYS 37 + HD22 ASN 34 OK 82 93 - 88 - 1.8/7773=37, ~7775=26...(15) QG2 VAL 78 + HD22 ASN 34 OK 18 96 - 19 - 8848/1458=3, 8033/1451=2...(12) QG2 THR 30 + HD22 ASN 34 OK 14 97 - 15 - ~7763=3, ~7764=3 HD3 LYS 51 - HD22 ASN 34 lone 7 97 - 7 - HD2 LYS 51 - HD22 ASN 34 lone 7 97 - 7 - Peak 7775 from nnoeabs.peaks (1.36, 7.73, 111.77 ppm; 5.21 A): 2 out of 3 assignments used, quality = 0.85: HG3 LYS 37 + HD21 ASN 34 OK 83 100 - 83 - 7773/1.7=37, ~7774=20...(13) HB3 LEU 20 + HD21 ASN 34 OK 13 95 - 14 - 7773/1.7=5, 6473/7837=3 QB ALA 48 - HD21 ASN 34 lone 6 78 - 7 - 7773/1.7=2 Peak 7777 from nnoeabs.peaks (0.70, 8.56, 123.02 ppm; 4.14 A): 2 out of 2 assignments used, quality = 0.68: QG2 ILE 33 + H LEU 35 OK 44 65 - 68 - 7781/5.2=16, 7743/4.7=16...(14) QD1 LEU 20 + H LEU 35 OK 42 83 - 51 - 7439/4.7=18, 7780/3.8=10...(10) Peak 7791 from nnoeabs.peaks (1.90, 8.56, 123.02 ppm; 5.50 A): 4 out of 15 assignments used, quality = 0.94: HB ILE 33 + H LEU 35 OK 73 100 - 73 - 7742/4.7=25, 2.1/7777=25...(13) HB VAL 67 + H LEU 35 OK 51 100 - 51 - 4.0/6439=13, 2.1/6438=12...(8) HB3 ARG 36 + H LEU 35 OK 36 63 - 58 - 3.9/6439=29, 4.6/6459=19...(9) HB2 GLN 71 + H LEU 35 OK 27 90 - 29 - 9042/4.6=21, 1014/7694=2...(4) HB3 PRO 11 - H LEU 35 OK 24 99 - 25 - 56=7, 6403/4.6=4...(7) QE MET 42 - H LEU 35 OK 18 96 - 19 - 8020/3.8=5, 7993/6459=2...(5) HB3 LYS 84 - H LEU 35 OK 17 76 - 22 - 2.9/6436=4, 2.9/6436=4...(7) HB2 MET 59 - H LEU 35 OK 15 100 - 15 - 1912/4.6=5, 3.0/6430=4 HB3 ARG 66 - H LEU 35 OK 12 60 - 21 - 4.6/6439=11, 2228/4.6=4 HB2 GLU 56 - H LEU 35 poor 10 73 - 14 - 1135/4.6=4, ~1127=1 HB2 PRO 43 - H LEU 35 lone 7 95 - 7 - 1912/4.6=1 HB2 ARG 25 - H LEU 35 lone 5 76 - 7 - 7539/5.2=1 QE MET 82 - H LEU 35 lone 5 68 - 7 - HB3 GLU 72 - H LEU 35 lone 3 83 - 4 - HB2 HIS 4 - H LEU 35 lone 3 68 - 4 - 4.0/6439=2 Peak 7812 from nnoeabs.peaks (0.85, 8.25, 121.61 ppm; 4.38 A): 3 out of 3 assignments used, quality = 0.94: QD2 LEU 17 + H ARG 36 OK 88 99 - 89 - 2.1/7347=28, 7815/3.0=25...(19) QD2 LEU 62 + H ARG 36 OK 29 95 - 31 - 7815/3.0=7, 7820/3.9=5...(11) QD2 LEU 41 + H ARG 36 OK 23 90 - 26 - 7815/3.0=5, 7794/4.6=4...(11) Peak 7813 from nnoeabs.peaks (0.73, 8.25, 121.61 ppm; 3.67 A): 4 out of 6 assignments used, quality = 0.95: QD1 LEU 17 + H ARG 36 OK 84 100 - 84 - 7347=25, 7816/3.0=18...(19) QD1 LEU 20 + H ARG 36 OK 54 92 - 59 - 7439/5.0=14, 7816/3.0=10...(16) QD2 LEU 20 + H ARG 36 OK 17 60 - 28 - 7438/5.0=7, ~7816=5...(9) QD1 ILE 22 + H ARG 36 OK 14 76 - 18 - 7816/3.0=3, 7486/3.6=2...(8) HG3 LYS 51 - H ARG 36 lone 4 63 - 7 - 7438/5.0=1, 7829/4.6=1 HG2 LYS 51 - H ARG 36 lone 4 60 - 7 - 7438/5.0=1, 7829/4.6=1 Peak 7827 from nnoeabs.peaks (4.82, 8.25, 121.61 ppm; 4.07 A): 0 out of 2 assignments used, low quality = 0.37: HA ASN 34 - H ARG 36 OK 37 100 - 37 - 6428/4.6=23, 9055/5.0=9 HA THR 70 - H ARG 36 lone 3 68 - 4 - 6428/4.6=2, 9055/5.0=1 Peak 7829 from nnoeabs.peaks (0.75, 7.19, 118.08 ppm; 4.91 A): 3 out of 6 assignments used, quality = 0.98: QD1 LEU 17 + H LYS 37 OK 74 89 - 84 - 7347/4.6=19, 7816/3.6=18...(30) QD2 LEU 20 + H LYS 37 OK 71 97 - 73 - 3.1/6473=14, 2.1/7416=12...(29) QG2 ILE 38 + H LYS 37 OK 70 96 - 73 - 4.0/6478=39, 4.3/6505=18...(21) QD1 ILE 22 - H LYS 37 OK 35 100 - 35 - 7486/3.6=6, 6496/4.6=5...(13) HG3 LYS 51 - H LYS 37 OK 32 97 - 33 - 4.0/8179=6, 6496/4.6=3...(8) HG2 LYS 51 - H LYS 37 OK 32 97 - 33 - 4.0/8179=6, 6496/4.6=3...(8) Peak 7830 from nnoeabs.peaks (0.58, 7.19, 118.08 ppm; 5.81 A): 3 out of 3 assignments used, quality = 0.98: QD1 ILE 38 + H LYS 37 OK 84 100 - 85 - 5.0/6478=40...(25) QD1 LEU 35 + H LYS 37 OK 72 85 - 85 - 5.0/6461=31, 4.7/6459=21...(26) QG1 VAL 67 + H LYS 37 OK 45 93 - 48 - 2277/4.6=13, 4.0/6461=10...(15) Peak 7836 from nnoeabs.peaks (8.15, 7.19, 118.08 ppm; 4.41 A): 5 out of 7 assignments used, quality = 0.80: HE22 GLN 71 + H LYS 37 OK 43 78 - 55 - 1.7/7850=28, 8669/4.6=10...(11) H ALA 39 + H LYS 37 OK 41 63 - 66 - 4.6/6478=28, 6505=15...(13) H VAL 53 + H LYS 37 OK 18 93 - 19 - 6680/3.0=3, 8203/4.0=2...(6) H THR 30 + H LYS 37 OK 16 68 - 23 - 4.6/6474=3, 4.0/6472=2...(9) H HIS 23 + H LYS 37 OK 14 90 - 16 - 6220/3.6=4, 6500/4.6=2...(4) H SER 24 - H LYS 37 lone 8 96 - 8 - H ALA 15 - H LYS 37 lone 8 87 - 9 - 6500/4.6=1, 1124/3.6=1 Peak 7837 from nnoeabs.peaks (7.72, 7.19, 118.08 ppm; 5.57 A): 2 out of 2 assignments used, quality = 0.92: HD21 ASN 34 + H LYS 37 OK 79 99 - 80 - 3.5/7858=25, 1.7/7762=25...(8) H LEU 62 + H LYS 37 OK 60 95 - 64 - 6826=11, 7845/5.0=8...(19) Peak 7850 from nnoeabs.peaks (6.51, 7.19, 118.08 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.82: HE21 GLN 71 + H LYS 37 OK 82 100 - 82 - 8667/4.6=29, 8668=26...(15) Peak 7855 from nnoeabs.peaks (8.39, 7.19, 118.08 ppm; 5.61 A): 2 out of 2 assignments used, quality = 0.81: H GLU 40 + H LYS 37 OK 72 99 - 72 - 6521/4.6=26, 4.6/6505=22...(15) H VAL 81 + H LYS 37 OK 33 90 - 37 - 6501/4.6=8, 1191/3.0=7...(8) Peak 7858 from nnoeabs.peaks (2.60, 7.19, 118.08 ppm; 5.51 A): 2 out of 3 assignments used, quality = 0.79: HB3 ASN 34 + H LYS 37 OK 73 92 - 80 - 7759=25, 1.8/7758=24...(11) HG3 MET 59 + H LYS 37 OK 20 97 - 20 - 5.0/6783=6, 3.0/6464=2...(8) HB2 ASP 85 - H LYS 37 lone 4 100 - 4 - Peak 7859 from nnoeabs.peaks (2.99, 7.19, 118.08 ppm; 4.60 A): 6 out of 7 assignments used, quality = 0.85: HB2 ASN 34 + H LYS 37 OK 68 97 - 69 - 1.8/7858=21, 7758=17...(9) HB2 TYR 60 + H LYS 37 OK 25 65 - 38 - 1.8/1973=8, 4.0/6802=6...(9) HE2 LYS 84 + H LYS 37 OK 12 96 - 12 - 3.0/6470=2, 3.0/6471=2...(5) HE3 LYS 26 + H LYS 37 OK 12 100 - 11 - 3.0/6470=2, 3.0/6470=2...(5) HE2 LYS 26 + H LYS 37 OK 11 99 - 11 - 3.0/6470=2, 3.0/6470=2...(5) HE3 LYS 84 + H LYS 37 OK 11 92 - 12 - 3.0/6470=2, 3.0/6471=2...(5) HB3 ASN 12 - H LYS 37 lone 4 68 - 6 - 4.0/6459=3 Peak 7872 from nnoeabs.peaks (6.52, 6.76, 115.48 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.83: HE21 GLN 71 + H ILE 38 OK 83 98 - 85 - 8667=43, 7867/5.0=22...(9) Peak 7875 from nnoeabs.peaks (1.44, 6.76, 115.48 ppm; 4.33 A): 6 out of 8 assignments used, quality = 0.94: QB ALA 39 + H ILE 38 OK 77 100 - 77 - 2.9/6507=40, 7923=31...(11) HG LEU 35 + H ILE 38 OK 53 68 - 78 - 2.1/7908=33, 4.3/1073=25...(14) HB3 ARG 16 + H ILE 38 OK 21 98 - 21 - 6515/4.6=5, 3.0/6485=4...(7) HG2 LYS 84 + H ILE 38 OK 12 95 - 13 - 3.0/6486=1, 3.0/6486=1 HG3 LYS 84 + H ILE 38 OK 12 95 - 13 - 3.0/6486=1, 3.0/6486=1 HG3 LYS 80 + H ILE 38 OK 10 99 - 10 - 6515/4.6=1, 3.0/7877=1 QB ALA 79 - H ILE 38 lone 6 73 - 8 - 7923=2 QB ALA 45 - H ILE 38 lone 6 87 - 6 - Peak 7876 from nnoeabs.peaks (0.88, 6.76, 115.48 ppm; 4.59 A): 3 out of 7 assignments used, quality = 0.95: QD2 LEU 41 + H ILE 38 OK 69 97 - 72 - 7879/3.0=12, 7890/4.0=11...(19) QD1 LEU 41 + H ILE 38 OK 65 90 - 72 - 7977/3.0=15, 7890/4.0=9...(19) QD1 ILE 19 + H ILE 38 OK 50 99 - 51 - 7890/4.0=9, 7390/3.0=8...(14) QG1 VAL 78 - H ILE 38 OK 26 65 - 40 - ~8835=11, 8837/3.0=9...(6) QD1 LEU 62 - H ILE 38 OK 22 99 - 22 - 7879/3.0=3, 7890/4.0=3...(9) QD2 LEU 62 - H ILE 38 OK 20 93 - 21 - 7879/3.0=3, 7890/4.0=3...(8) QD1 ILE 33 - H ILE 38 OK 15 65 - 23 - 7746/7908=6, 7897/5.0=3...(6) Peak 7877 from nnoeabs.peaks (1.92, 6.76, 115.48 ppm; 5.12 A): 6 out of 15 assignments used, quality = 0.92: HB3 ARG 36 + H ILE 38 OK 67 100 - 67 - 4.6/6478=36, 3.9/6457=30...(8) QE MET 42 + H ILE 38 OK 27 95 - 29 - 7993/4.6=7, 8022/4.0=5...(6) HB VAL 81 + H ILE 38 OK 26 97 - 27 - 3.9/6501=8, 3.0/6483=5...(7) HB VAL 67 + H ILE 38 OK 25 78 - 32 - 4.0/6482=8, 2.1/6499=8...(9) HB ILE 33 + H ILE 38 OK 24 83 - 29 - 7742/7908=9, 7885/4.0=5...(9) HB2 ARG 25 + H ILE 38 OK 24 100 - 24 - 636/3.0=5, ~646=5...(6) HB2 GLU 56 - H ILE 38 OK 23 100 - 23 - 6464/4.6=4, 4.4/6501=3...(8) QE MET 82 - H ILE 38 OK 15 100 - 15 - 2794/3.8=2, 7885/4.0=2...(5) HB3 LYS 80 - H ILE 38 OK 15 78 - 19 - 4.7/6501=7, 3.0/7875=2...(5) HB VAL 69 - H ILE 38 lone 8 83 - 10 - 2.1/6498=2, ~1287=1, 6464/4.6=1 HB2 PRO 43 - H ILE 38 lone 6 96 - 7 - QE MET 59 - H ILE 38 lone 6 93 - 7 - 6464/4.6=1 HB2 ARG 65 - H ILE 38 lone 6 60 - 10 - 6464/4.6=1, 6451/6457=1 HB2 MET 59 - H ILE 38 lone 5 83 - 6 - 6464/4.6=2 HG3 PRO 11 - H ILE 38 lone 4 68 - 5 - Peak 7908 from nnoeabs.peaks (0.06, 6.76, 115.48 ppm; 4.65 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 35 + H ILE 38 OK 96 100 - 97 - 7806=35, 3.8/1073=32...(22) Peak 7926 from nnoeabs.peaks (6.99, 8.39, 120.19 ppm; 5.38 A): 2 out of 2 assignments used, quality = 0.83: H MET 42 + H GLU 40 OK 77 99 - 78 - 7989=34, 6549/4.6=29...(6) HD22 ASN 34 + H GLU 40 OK 26 99 - 27 - 6549/4.6=8, 7919/3.6=7...(5) Peak 7957 from nnoeabs.peaks (1.65, 8.39, 120.19 ppm; 5.58 A): 8 out of 18 assignments used, quality = 0.94: HB3 LYS 37 + H GLU 40 OK 52 90 - 57 - 4.1/6521=28, 4.0/7855=20...(6) HB2 LYS 37 + H GLU 40 OK 48 85 - 57 - 4.1/6521=28, 4.0/7855=20...(6) QB ALA 77 + H GLU 40 OK 32 85 - 38 - 2.1/8828=6, 8819/3.0=5...(13) HG LEU 20 + H GLU 40 OK 32 65 - 49 - 2.1/7960=21, 7956/4.0=9...(13) HG12 ILE 38 + H GLU 40 OK 25 60 - 42 - 4.6/6521=26, 3.8/7873=10...(6) HG12 ILE 22 + H GLU 40 OK 18 96 - 18 - 2.1/7960=5, 567/4.6=3...(4) HD3 LYS 84 + H GLU 40 OK 11 93 - 12 - 3.0/6525=2, 3.0/6525=2 HD2 LYS 84 + H GLU 40 OK 11 92 - 12 - 3.0/6525=2, 3.0/6525=2 HD3 LYS 26 - H GLU 40 poor 10 87 - 11 - 3.7/6528=1, 3.0/2668=1 HD2 LYS 26 - H GLU 40 poor 9 85 - 11 - 3.7/6528=1, 3.0/2668=1 HB2 LYS 51 - H GLU 40 lone 8 95 - 8 - 7956/4.0=2 HB3 MET 76 - H GLU 40 lone 7 83 - 9 - 3.0/2633=2, 7956/4.0=1 HG LEU 62 - H GLU 40 lone 7 89 - 8 - 7956/4.0=2, ~7962=2 HD2 LYS 21 - H GLU 40 lone 6 81 - 8 - 6511/4.6=1 HD3 LYS 21 - H GLU 40 lone 6 81 - 8 - 6511/4.6=1 HG3 ARG 66 - H GLU 40 lone 6 85 - 7 - 7956/4.0=1, 8557/4.6=1 HG2 ARG 66 - H GLU 40 lone 6 81 - 7 - 7956/4.0=1, 8557/4.6=1 HG3 ARG 31 - H GLU 40 lone 2 63 - 4 - Peak 7958 from nnoeabs.peaks (1.54, 8.39, 120.19 ppm; 5.31 A): 5 out of 5 assignments used, quality = 0.86: HD2 LYS 80 + H GLU 40 OK 38 81 - 47 - 3.5/2645=10, 3.0/6525=7...(12) HG3 ARG 36 + H GLU 40 OK 35 100 - 36 - 3.9/6519=10, 7951/4.9=6...(10) HG2 ARG 36 + H GLU 40 OK 35 100 - 36 - 3.9/6519=10, 7951/4.9=6...(10) HG3 ARG 65 + H GLU 40 OK 28 83 - 34 - 7951/4.9=6, 7953/4.9=5...(13) HG2 ARG 65 + H GLU 40 OK 27 81 - 33 - 7951/4.9=6, 7953/4.9=5...(13) Peak 7960 from nnoeabs.peaks (0.73, 8.39, 120.19 ppm; 5.07 A): 3 out of 3 assignments used, quality = 0.87: QD1 LEU 20 + H GLU 40 OK 64 95 - 68 - 7420/3.6=21, 7410/4.6=16...(18) QD1 LEU 17 + H GLU 40 OK 58 100 - 58 - 8967/3.6=13, 3.9/1191=9...(15) QD1 ILE 22 + H GLU 40 OK 15 71 - 21 - 583/4.6=5, 7944/3.6=4...(4) Peak 7963 from nnoeabs.peaks (0.78, 7.48, 117.62 ppm; 5.04 A): 6 out of 6 assignments used, quality = 0.89: QG2 ILE 38 + H LEU 41 OK 67 96 - 70 - 3.2/6534=20, 4.3/6535=14...(11) QD2 LEU 20 + H LEU 41 OK 25 95 - 27 - 7427/4.9=3, 413/3.6=3...(9) QD1 ILE 22 + H LEU 41 OK 22 85 - 26 - 4.2/6534=8, 3.2/6545=4...(6) QG2 VAL 67 + H LEU 41 OK 19 78 - 24 - 3.2/2270=4, 2.1/2282=4...(6) HG2 LYS 51 + H LEU 41 OK 17 95 - 18 - 3.0/7964=4, 3.0/7964=3 HG3 LYS 51 + H LEU 41 OK 17 93 - 18 - 3.0/7964=4, 3.0/7964=3 Peak 7964 from nnoeabs.peaks (1.29, 7.48, 117.62 ppm; 5.06 A): 4 out of 6 assignments used, quality = 0.93: QG2 VAL 78 + H LEU 41 OK 73 99 - 74 - 8844=18, 7968/2.9=13...(16) HG2 LYS 37 + H LEU 41 OK 54 97 - 55 - 7979/4.8=11, 7970/4.0=9...(10) QG2 THR 30 + H LEU 41 OK 30 99 - 30 - 7968/2.9=5, 7974/4.8=5...(7) HD3 LYS 51 + H LEU 41 OK 22 93 - 24 - 3.0/7963=4, 3.0/7963=3...(8) HD2 LYS 51 - H LEU 41 OK 21 92 - 23 - 3.0/7963=4, 3.0/7963=3...(8) QG2 THR 70 - H LEU 41 OK 11 68 - 16 - 4.0/8646=3, 7968/2.9=2...(6) Peak 7965 from nnoeabs.peaks (1.45, 7.48, 117.62 ppm; 4.99 A): 4 out of 8 assignments used, quality = 0.92: QB ALA 39 + H LEU 41 OK 72 99 - 73 - 3.6/6537=27, 2.1/6536=19...(10) HG3 LYS 80 + H LEU 41 OK 43 100 - 43 - 8881/2.9=5, 6525/4.6=5...(15) HB3 ARG 16 + H LEU 41 OK 36 99 - 37 - 3.0/6533=6, 7952/4.9=6...(11) QB ALA 79 + H LEU 41 OK 20 78 - 26 - 4.5/8882=4, 2.1/8874=4...(8) QB ALA 45 - H LEU 41 OK 17 90 - 18 - 8009/4.6=7, 4.9/6534=2...(4) HG2 LYS 84 - H LEU 41 OK 14 92 - 15 - 4.9/7203=2, 7952/4.9=1...(7) HG3 LYS 84 - H LEU 41 OK 14 92 - 15 - 4.9/7203=2, 7952/4.9=1...(7) HG LEU 35 - H LEU 41 poor 6 63 - 10 - 6525/4.6=2, 7883/7963=1 Peak 7967 from nnoeabs.peaks (2.89, 7.48, 117.62 ppm; 5.33 A): 9 out of 9 assignments used, quality = 0.89: HG3 MET 42 + H LEU 41 OK 40 68 - 59 - 4.9/6549=28, 7981/4.8=10...(10) HB3 ASP 73 + H LEU 41 OK 26 100 - 26 - 2452=6, 4.0/7014=5...(7) HE3 LYS 37 + H LEU 41 OK 25 95 - 27 - 3.9/7964=8, 6.5/7854=6...(5) HB3 HIS 68 + H LEU 41 OK 21 100 - 21 - 3.0/2289=2, 7981/4.8=2...(8) HB2 HIS 68 + H LEU 41 OK 21 100 - 21 - 3.0/2289=2, 7981/4.8=2...(8) HE2 LYS 80 + H LEU 41 OK 18 92 - 19 - 3.8/7965=6, 5.2/6546=4...(5) HB2 CYS 54 + H LEU 41 OK 17 83 - 20 - 3.4/6542=7, 3.0/6533=4...(4) HE3 LYS 80 + H LEU 41 OK 12 65 - 19 - 3.8/7965=6, 5.2/6546=4...(4) HE2 LYS 21 + H LEU 41 OK 10 78 - 13 - 6.3/6534=4, 7.4/7054=2 Peak 7988 from nnoeabs.peaks (8.26, 7.00, 114.95 ppm; 5.35 A): 0 out of 3 assignments used, low quality = 0.30: H VAL 67 - H MET 42 OK 22 92 - 24 - 3.0/7999=8, 4.6/6551=7...(5) H ARG 36 - H MET 42 OK 11 97 - 11 - 7827/1049=2, 3.9/6563=1...(4) H HIS 4 - H MET 42 lone 2 98 - 2 - Peak 7989 from nnoeabs.peaks (8.39, 7.00, 114.95 ppm; 5.20 A): 2 out of 2 assignments used, quality = 0.85: H GLU 40 + H MET 42 OK 76 100 - 76 - 7926=33, 4.6/6549=28...(6) H VAL 81 + H MET 42 OK 36 95 - 39 - 6537/4.6=10, 7135/4.8=8...(10) Peak 7999 from nnoeabs.peaks (3.87, 7.00, 114.95 ppm; 4.63 A): 3 out of 7 assignments used, quality = 0.79: HA GLU 40 + H MET 42 OK 61 100 - 61 - 3.6/6549=30, 3.0/7926=19...(8) HA GLU 56 + H MET 42 OK 27 99 - 27 - 7946=5, 6538/4.6=4...(10) HA VAL 67 + H MET 42 OK 25 83 - 31 - 3.0/7988=17, 3.6/6551=7...(4) HA GLU 14 - H MET 42 lone 6 83 - 7 - 6538/4.6=1, 7946=1 HA LEU 20 - H MET 42 lone 5 89 - 6 - 6538/4.6=2 HA ARG 65 - H MET 42 lone 4 60 - 7 - 6538/4.6=2, 3.0/6555=1 HA2 GLY 52 - H MET 42 lone 4 100 - 4 - 6538/4.6=1 Peak 8000 from nnoeabs.peaks (3.70, 7.00, 114.95 ppm; 4.46 A): 4 out of 4 assignments used, quality = 0.84: HA ALA 39 + H MET 42 OK 69 100 - 69 - 7919=20, 3.6/7926=16...(10) HD2 PRO 11 + H MET 42 OK 26 93 - 28 - 8002/3.8=5, 8006/6.2=4...(8) HA2 GLY 58 + H MET 42 OK 19 100 - 19 - 8002/3.8=3, 8001/3.8=3...(7) HA GLU 75 + H MET 42 OK 12 71 - 17 - 6536/4.6=4, 3.0/6553=2...(6) Peak 8009 from nnoeabs.peaks (1.45, 7.00, 114.95 ppm; 4.85 A): 4 out of 8 assignments used, quality = 0.94: QB ALA 39 + H MET 42 OK 63 99 - 64 - 2.1/7919=24, 3.6/7926=19...(9) QB ALA 45 + H MET 42 OK 62 92 - 68 - 8078/3.0=29, 8071/3.8=16...(10) HB3 ARG 16 + H MET 42 OK 34 99 - 35 - 8037/3.8=7, 8041/3.8=6...(10) HG3 LYS 80 + H MET 42 OK 32 100 - 32 - 7965/4.6=5, 8037/3.8=5...(11) HG2 LYS 84 - H MET 42 OK 11 90 - 12 - 8037/3.8=2, 7965/4.6=2...(5) HG3 LYS 84 - H MET 42 OK 11 90 - 12 - 8037/3.8=2, 7965/4.6=2...(5) QB ALA 79 - H MET 42 OK 11 81 - 14 - 7965/4.6=2, 8037/3.8=1...(4) HG LEU 35 - H MET 42 lone 3 60 - 6 - Peak 8010 from nnoeabs.peaks (1.29, 7.00, 114.95 ppm; 6.24 A): 2 out of 5 assignments used, quality = 0.95: QG2 VAL 78 + H MET 42 OK 85 95 - 90 - ~8853=36, 8848/4.9=21...(16) HG2 LYS 37 + H MET 42 OK 65 92 - 71 - 7849=18, 1.8/7852=11...(15) QG2 THR 30 - H MET 42 OK 34 96 - 35 - 7970/4.6=5, 7964/4.6=5...(9) HD3 LYS 51 - H MET 42 OK 29 98 - 29 - 8024/4.9=6, 8033/4.9=6...(7) HD2 LYS 51 - H MET 42 OK 28 97 - 28 - 8024/4.9=6, 8033/4.9=6...(7) Peak 8011 from nnoeabs.peaks (3.43, 7.00, 114.95 ppm; 4.22 A): 2 out of 3 assignments used, quality = 0.94: HD3 PRO 43 + H MET 42 OK 90 100 - 90 - 4.8=66, 1.8/8012=40...(10) HA VAL 78 + H MET 42 OK 44 99 - 44 - ~8853=13, 1475/3.0=10...(8) HA VAL 50 - H MET 42 OK 25 100 - 25 - 1475/3.0=6, 8008/6.2=5...(5) Peak 8012 from nnoeabs.peaks (3.49, 7.00, 114.95 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.80: HD2 PRO 43 + H MET 42 OK 80 100 - 80 - 4.8=59, 1.8/8011=20...(9) Peak 8056 from nnoeabs.peaks (1.47, 8.00, 110.58 ppm; 5.64 A): 4 out of 6 assignments used, quality = 0.80: QB ALA 45 + H GLY 44 OK 55 100 - 55 - 2.9/6574=36, 8050/3.6=18...(4) QB ALA 79 + H GLY 44 OK 32 100 - 31 - 2.9/7103=10, 8050/3.6=6...(11) HG3 LYS 80 + H GLY 44 OK 24 89 - 28 - 8050/3.6=9, 3.0/6569=4...(7) HB3 ARG 16 + H GLY 44 OK 14 93 - 16 - 6580/4.6=6, 8050/3.6=3 QB ALA 39 - H GLY 44 poor 7 63 - 11 - 8050/3.6=2, 6580/4.6=1 HG LEU 17 - H GLY 44 lone 4 73 - 5 - 6580/4.6=1 Peak 8057 from nnoeabs.peaks (1.92, 7.40, 121.96 ppm; 4.23 A): 3 out of 14 assignments used, quality = 0.91: QE MET 82 + H ALA 45 OK 62 100 - 62 - 8924/2.9=27, 8925=21...(9) QE MET 42 + H ALA 45 OK 53 96 - 56 - 8017/2.9=15, 7994=10...(16) HB2 PRO 43 + H ALA 45 OK 49 97 - 51 - 4.1/6574=21, 2.3/8049=18...(7) HB VAL 81 - H ALA 45 OK 20 96 - 21 - ~8073=8, ~8898=4...(4) HB3 LYS 80 - H ALA 45 OK 14 76 - 18 - 3.0/6580=3, ~8071=2...(8) HB2 ARG 25 - H ALA 45 OK 13 100 - 12 - 3.0/8059=2, 8069/2.9=2...(6) HB2 GLU 56 - H ALA 45 OK 12 100 - 12 - 8069/2.9=1, 3.0/7992=1 HB2 MET 59 - H ALA 45 OK 10 85 - 12 - 4.6/6576=2, 6566/4.6=2...(6) HG3 PRO 11 - H ALA 45 poor 7 65 - 10 - ~8070=2, 2.3/6578=2, 8055/3.6=1 HB ILE 33 - H ALA 45 lone 6 85 - 7 - 3.0/6578=1 QE MET 59 - H ALA 45 lone 6 92 - 7 - HB3 ARG 36 - H ALA 45 lone 5 100 - 5 - HB VAL 69 - H ALA 45 lone 5 81 - 6 - ~8073=3 HB VAL 67 - H ALA 45 lone 3 81 - 3 - Peak 8058 from nnoeabs.peaks (2.29, 7.40, 121.96 ppm; 5.25 A): 3 out of 7 assignments used, quality = 0.98: HG2 MET 42 + H ALA 45 OK 78 100 - 78 - ~8065=18, 3.0/7992=15...(16) HB3 MET 42 + H ALA 45 OK 76 96 - 79 - ~8078=21, 7992=18...(13) HG3 GLU 49 + H ALA 45 OK 59 89 - 66 - 9026/4.6=18, ~8132=17...(10) HG2 GLU 64 - H ALA 45 OK 19 99 - 18 - 3.0/8997=5, 3.0/8996=5...(4) HG2 MET 76 - H ALA 45 OK 11 73 - 15 - 3.0/8075=3, 2555/4.6=3...(4) HG3 GLU 14 - H ALA 45 lone 2 76 - 2 - HG2 GLU 14 - H ALA 45 lone 2 76 - 2 - Peak 8059 from nnoeabs.peaks (4.19, 7.40, 121.96 ppm; 5.43 A): 4 out of 5 assignments used, quality = 0.72: HA PRO 43 + H ALA 45 OK 52 81 - 65 - 3.6/6574=33, 8049=25...(6) HB THR 55 + H ALA 45 OK 20 99 - 20 - 2.1/8283=9, 3.9/6715=6 HA ALA 77 + H ALA 45 OK 16 92 - 17 - 3.0/6576=8, 2572/4.6=5 HA ARG 25 + H ALA 45 OK 12 99 - 12 - 6565/4.6=3, ~6258=2...(4) HA SER 86 - H ALA 45 lone 5 81 - 6 - ~8079=3 Peak 8075 from nnoeabs.peaks (1.72, 7.40, 121.96 ppm; 6.50 A): 4 out of 9 assignments used, quality = 0.92: HB2 MET 42 + H ALA 45 OK 84 97 - 87 - ~8078=31, 1.8/7992=24...(12) HB2 MET 76 + H ALA 45 OK 26 99 - 26 - 4.4/6576=8, 2538/4.6=5...(6) HD3 LYS 80 + H ALA 45 OK 23 71 - 32 - 8071/2.9=7, 3.0/6580=3...(10) HB ILE 22 + H ALA 45 OK 12 99 - 11 - ~7497=2, 8071/2.9=2, 3.0/6577=1 HG2 ARG 31 - H ALA 45 poor 9 89 - 10 - ~8070=3, 8071/2.9=2 HB3 LEU 62 - H ALA 45 lone 8 93 - 8 - HB3 LEU 41 - H ALA 45 lone 8 87 - 9 - 1397/3.6=3 HB2 LEU 62 - H ALA 45 lone 8 92 - 8 - HG3 ARG 63 - H ALA 45 lone 5 63 - 8 - 3.9/6578=1 Peak 8082 from nnoeabs.peaks (7.84, 9.32, 117.00 ppm; 4.97 A): 3 out of 3 assignments used, quality = 0.90: H GLU 49 + H SER 46 OK 81 95 - 86 - 3.7/8138=33, 8135=32...(9) H ASP 73 + H SER 46 OK 34 95 - 36 - 8135=12, 8079/3.6=7...(8) H SER 86 + H SER 46 OK 19 90 - 21 - 3.6/6586=8, 7238/3.0=4...(5) Peak 8084 from nnoeabs.peaks (1.79, 9.32, 117.00 ppm; 4.40 A): 5 out of 11 assignments used, quality = 0.92: HB3 GLU 49 + H SER 46 OK 82 97 - 84 - 1.8/8138=38, 8139=37...(8) HG2 PRO 11 + H SER 46 OK 34 99 - 35 - ~7247=12, ~7246=11...(7) HB2 ARG 31 + H SER 46 OK 16 100 - 16 - 8139=5, 1.8/8139=4...(5) HB3 ARG 31 + H SER 46 OK 16 100 - 16 - 8139=5, 1.8/8139=4...(5) HB2 LYS 84 + H SER 46 OK 12 89 - 13 - 3.0/6588=3, ~1551=2...(5) HB3 LYS 21 - H SER 46 lone 7 100 - 7 - 454/3.9=2, 8088/4.6=1 HB2 ARG 66 - H SER 46 lone 6 100 - 6 - 8070/3.6=1, 8554/4.6=1 HG3 ARG 25 - H SER 46 lone 5 99 - 5 - 8070/3.6=2 HG2 ARG 25 - H SER 46 lone 5 97 - 5 - 8070/3.6=1 QE MET 76 - H SER 46 lone 4 100 - 4 - 8070/3.6=2 HG2 ARG 63 - H SER 46 lone 1 63 - 1 - Peak 8085 from nnoeabs.peaks (2.27, 9.32, 117.00 ppm; 5.45 A): 3 out of 6 assignments used, quality = 0.95: HG3 GLU 49 + H SER 46 OK 88 100 - 88 - 3.0/8138=42, 3.0/8139=34...(9) HB2 PRO 11 + H SER 46 OK 35 83 - 42 - ~7247=16, ~7246=15...(7) HB3 MET 42 + H SER 46 OK 34 99 - 34 - 8067/3.6=15, 7992/4.6=13...(7) HG2 MET 42 - H SER 46 OK 22 83 - 27 - 8067/3.6=13, 8058/4.6=6...(5) HG2 GLU 56 - H SER 46 poor 9 92 - 10 - 8067/3.6=2, 7992/4.6=2 HG2 GLU 64 - H SER 46 lone 8 96 - 8 - 8067/3.6=2, 8058/4.6=2 Peak 8086 from nnoeabs.peaks (2.49, 9.32, 117.00 ppm; 3.99 A): 3 out of 4 assignments used, quality = 0.83: HB2 GLU 49 + H SER 46 OK 76 97 - 78 - 8138=35, 1.8/8139=25...(8) HG2 MET 82 + H SER 46 OK 16 99 - 16 - 8066/3.6=7, 8060/3.6=6 HB VAL 53 + H SER 46 OK 15 76 - 19 - 8066/3.6=7, 8060/3.6=5...(5) HG3 GLN 71 - H SER 46 lone 7 83 - 9 - 8066/3.6=2, 8060/3.6=1 Peak 8087 from nnoeabs.peaks (1.38, 9.16, 108.16 ppm; 5.28 A): 4 out of 7 assignments used, quality = 0.81: QB ALA 48 + H GLY 47 OK 54 100 - 54 - 2.9/6600=43, 3.7/6608=15 HG2 LYS 80 + H GLY 47 OK 43 95 - 46 - 8098/3.0=7, ~8097=7...(11) HB3 LEU 20 + H GLY 47 OK 16 95 - 16 - 8096/3.0=4, 8098/3.0=3...(5) QB ALA 61 + H GLY 47 OK 13 98 - 13 - 6604/4.5=3, 1981/7245=3...(4) HG2 LYS 26 - H GLY 47 lone 6 78 - 8 - 8098/3.0=2, ~8098=1, 2659/3.0=1 HG3 LYS 26 - H GLY 47 lone 6 78 - 8 - 8098/3.0=2, ~8098=1, 2659/3.0=1 HG3 LYS 37 - H GLY 47 lone 5 76 - 6 - 8096/3.0=2, 8098/3.0=1 Peak 8088 from nnoeabs.peaks (1.79, 9.16, 108.16 ppm; 5.93 A): 5 out of 11 assignments used, quality = 0.92: HG2 PRO 11 + H GLY 47 OK 64 99 - 66 - 2.3/7245=42, 8089/3.0=9...(8) HB3 GLU 49 + H GLY 47 OK 53 97 - 54 - 8139/4.6=29, 3.7/6608=19...(7) HB2 LYS 84 + H GLY 47 OK 22 89 - 25 - 3.0/6594=6, ~8101=4...(8) HB3 ARG 31 + H GLY 47 OK 20 100 - 20 - 8139/4.6=4, 8089/3.0=3...(6) HB2 ARG 31 + H GLY 47 OK 20 100 - 20 - 8139/4.6=4, 8089/3.0=3...(6) HB3 LYS 21 - H GLY 47 OK 19 100 - 19 - 8089/3.0=3, 454/4.5=2...(7) QE MET 76 - H GLY 47 OK 13 100 - 13 - 2565/3.0=3, 8089/3.0=2...(4) HG3 ARG 25 - H GLY 47 OK 10 99 - 10 - 20/7245=2, 8089/3.0=1...(5) HB2 ARG 66 - H GLY 47 OK 10 100 - 10 - 8089/3.0=1, 20/7245=1 HG2 ARG 25 - H GLY 47 poor 10 97 - 10 - 20/7245=2, ~8089=1...(4) HG2 ARG 63 - H GLY 47 lone 2 63 - 3 - Peak 8108 from nnoeabs.peaks (4.37, 8.30, 123.12 ppm; 4.00 A): 4 out of 4 assignments used, quality = 0.72: HB3 SER 46 + H ALA 48 OK 61 99 - 62 - 8083=28, 4.5/6600=20...(5) HB2 SER 24 + H ALA 48 OK 11 97 - 11 - 8101/3.6=3, 6594/4.5=2...(5) HA ASP 18 + H ALA 48 OK 11 78 - 14 - 3.0/6624=7, 6594/4.5=2, ~8148=1 HA LYS 84 + H ALA 48 OK 10 96 - 11 - 8101/3.6=3, 6594/4.5=2 Peak 8109 from nnoeabs.peaks (4.66, 8.30, 123.12 ppm; 4.19 A): 2 out of 3 assignments used, quality = 0.63: HA SER 46 + H ALA 48 OK 56 100 - 56 - 3.6/6600=27, 3.0/8083=24...(4) HA ASP 85 + H ALA 48 OK 16 100 - 16 - 8939/8083=4, 6592/4.5=4...(4) HA HIS 3 - H ALA 48 lone 6 89 - 7 - 8102/3.6=2, 6592/4.5=1, 6=1 Peak 8117 from nnoeabs.peaks (0.96, 7.83, 121.27 ppm; 4.18 A): 5 out of 12 assignments used, quality = 0.95: QG1 VAL 81 + H GLU 49 OK 51 100 - 51 - 8889/2.9=13, 8897/3.7=10...(9) QG1 VAL 69 + H ASP 73 OK 50 96 - 52 - 4.3/8739=14, 8640/4.7=12...(7) QG2 VAL 81 + H GLU 49 OK 43 87 - 50 - 8124/2.9=11, 8126/3.7=8...(9) QG1 VAL 69 + H GLU 49 OK 43 100 - 43 - 8643=8, 4.3/8645=8...(11) QG2 VAL 69 + H ASP 73 OK 34 82 - 42 - 4.3/8739=14, 8729/4.0=10...(5) QG2 VAL 69 - H GLU 49 OK 33 89 - 37 - 4.3/8645=8, 2.1/8643=8...(11) QG1 VAL 81 - H ASP 73 OK 24 96 - 26 - 8729/4.0=4, 8746/4.7=3...(10) QG2 VAL 81 - H ASP 73 OK 17 80 - 21 - 8746/4.7=3, 8729/4.0=3...(9) QG1 VAL 69 - H SER 86 lone 2 37 - 5 - QG1 VAL 81 - H SER 86 lone 1 37 - 4 - QG2 VAL 69 - H SER 86 lone 1 29 - 4 - QG2 VAL 81 - H SER 86 lone 1 28 - 4 - Peak 8120 from nnoeabs.peaks (1.47, 7.83, 121.27 ppm; 5.00 A): 5 out of 15 assignments used, quality = 0.94: QB ALA 45 + H GLU 49 OK 72 97 - 74 - 3.6/8135=22, 8079=21...(12) HB3 ARG 16 + H GLU 49 OK 42 85 - 50 - 8125/3.7=8, 8121/2.9=7...(18) QB ALA 45 + H ASP 73 OK 31 92 - 34 - 8079=9, 3.6/8135=8...(10) HG LEU 17 + H GLU 49 OK 28 85 - 33 - ~8123=6, 280/4.6=5...(9) QB ALA 79 + H GLU 49 OK 24 100 - 24 - 2.1/1578=5, 8869/3.7=4...(7) HG3 LYS 80 - H GLU 49 OK 18 78 - 23 - ~8122=3, 1.8/6613=3...(9) HB3 ARG 16 - H ASP 73 OK 17 78 - 22 - 3.0/2403=5, 207/3.6=5...(8) QB ALA 79 - H ASP 73 OK 10 96 - 11 - 2.1/1578=3, 8873/7035=1 HG3 LYS 80 - H ASP 73 poor 9 72 - 12 - 1.8/6613=1, 3.0/7007=1 HG LEU 17 - H ASP 73 lone 7 78 - 9 - 5.1/6619=2, 281/3.6=1 QB ALA 45 - H SER 86 poor 4 35 - 12 - 3.6/8082=4, 8079=4 HG3 LYS 80 - H SER 86 lone 2 24 - 8 - 8881/2.9=2, ~8880=1...(4) QB ALA 79 - H SER 86 lone 1 37 - 4 - ~7104=1 HB3 ARG 16 - H SER 86 lone 1 27 - 3 - HG LEU 17 - H SER 86 lone 1 27 - 2 - Peak 8131 from nnoeabs.peaks (1.07, 7.83, 121.27 ppm; 4.63 A): 4 out of 9 assignments used, quality = 0.81: QG2 VAL 50 + H GLU 49 OK 54 100 - 54 - 3.9/6626=18, 4.4/6620=15...(9) QG1 VAL 53 + H GLU 49 OK 31 76 - 41 - ~8123=8, 6634/4.6=6...(10) QG2 VAL 50 + H ASP 73 OK 29 96 - 30 - 3.9/6626=9, 4.4/6620=7...(7) QG1 VAL 53 + H ASP 73 OK 15 69 - 21 - 8727/4.0=3, 2.1/6615=2...(6) HB2 LEU 35 - H GLU 49 lone 8 99 - 8 - 6634/4.6=3 HB2 LEU 35 - H ASP 73 lone 7 94 - 8 - 8727/4.0=2, ~8722=1 QG2 VAL 50 - H SER 86 lone 2 38 - 5 - QG1 VAL 53 - H SER 86 lone 1 23 - 3 - HB2 LEU 35 - H SER 86 lone 1 36 - 2 - Peak 8133 from nnoeabs.peaks (4.97, 7.83, 121.27 ppm; 4.37 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8134 from nnoeabs.peaks (8.19, 7.83, 121.27 ppm; 4.67 A): 8 out of 24 assignments used, quality = 0.90: H GLY 52 + H GLU 49 OK 41 99 - 42 - 4.5/6620=15, 1593/2.9=10...(7) HE22 GLN 71 + H GLU 49 OK 33 95 - 35 - 5.4/8664=7, 6.7/6969=5...(9) HE22 GLN 71 + H ASP 73 OK 27 88 - 30 - 5.4/8664=9, 6.7/6969=7...(6) H THR 30 + H ASP 73 OK 25 93 - 27 - 4.0/8648=6, 6361/2.9=5...(6) H VAL 53 + H GLU 49 OK 22 81 - 27 - 1593/2.9=6, 4.0/8131=6...(7) H GLY 52 + H ASP 73 OK 19 94 - 20 - 4.5/6620=7, 6662/3.6=3...(4) H THR 30 + H GLU 49 OK 16 98 - 16 - 4.0/8648=3, 1593/2.9=2...(6) H LEU 20 + H GLU 49 OK 16 78 - 20 - 1593/2.9=7, 6637/4.6=4...(5) H LYS 84 - H GLU 49 OK 15 99 - 15 - 1593/2.9=4, 7212/3.7=2...(4) H ARG 66 - H GLU 49 OK 15 90 - 16 - 8540/3.7=3, 1593/2.9=3...(4) H ARG 66 - H ASP 73 OK 13 84 - 15 - 8543/2.9=3, 3.6/7004=2...(5) H LYS 84 - H ASP 73 OK 11 94 - 11 - 7316/3.6=1 H VAL 53 - H ASP 73 OK 10 74 - 14 - 4.0/8131=3, 4.0/6615=2 H LEU 20 - H ASP 73 poor 7 72 - 10 - 6154/3.6=3, 8466/2.9=1 H LYS 84 - H SER 86 poor 7 36 - 19 - 7220/4.6=18 H SER 24 - H GLU 49 lone 6 76 - 7 - 4.6/8735=1 H GLY 52 - H SER 86 poor 4 36 - 11 - ~1765=2, ~1759=2 H SER 24 - H ASP 73 lone 4 69 - 6 - 4.6/8735=1 H ARG 66 - H SER 86 lone 1 30 - 5 - 7222/4.6=2 HE22 GLN 71 - H SER 86 lone 1 32 - 4 - H THR 30 - H SER 86 lone 1 35 - 3 - 6363/4.6=1 H VAL 53 - H SER 86 lone 1 25 - 4 - H LEU 20 - H SER 86 lone 1 24 - 2 - H SER 24 - H SER 86 lone 1 23 - 2 - Peak 8135 from nnoeabs.peaks (9.32, 7.83, 121.27 ppm; 4.71 A): 2 out of 3 assignments used, quality = 0.87: H SER 46 + H GLU 49 OK 81 100 - 81 - 8138/3.7=30, 8082=24...(8) H SER 46 + H ASP 73 OK 31 96 - 32 - 8082=10, 3.6/8079=6...(8) H SER 46 - H SER 86 poor 7 38 - 19 - 6586/3.6=7, 8082=6...(4) Peak 8140 from nnoeabs.peaks (9.32, 8.05, 119.29 ppm; 5.75 A): 2 out of 2 assignments used, quality = 0.81: H SER 46 + H VAL 50 OK 77 100 - 77 - 8138/4.2=38, 8139/4.2=30...(7) H SER 46 + H ASP 18 OK 19 78 - 25 - 3.6/8080=5, 6588/3.0=5...(9) Peak 8146 from nnoeabs.peaks (1.65, 8.05, 119.29 ppm; 4.87 A): 8 out of 36 assignments used, quality = 0.92: HB2 LYS 51 + H VAL 50 OK 44 97 - 46 - 4.0/6636=21, 8164/3.9=6...(9) HG12 ILE 22 + H VAL 50 OK 32 92 - 35 - 4.6/6636=6, 560/4.6=5...(11) HG LEU 20 + H VAL 50 OK 28 73 - 39 - 8164/3.9=9, 3.0/8148=5...(12) QB ALA 77 + H VAL 50 OK 23 78 - 29 - 4.9/6632=6, 8816/3.0=5...(8) HD2 LYS 21 + H ASP 18 OK 23 61 - 38 - 7452/3.0=6, ~7362=6...(13) HD3 LYS 21 + H ASP 18 OK 23 61 - 38 - 7452/3.0=6, ~7362=6...(13) HG LEU 20 + H ASP 18 OK 20 50 - 40 - 5.3/6156=6, ~7364=6...(12) HG12 ILE 38 + H VAL 50 OK 20 68 - 29 - 8164/3.9=6, 1.8/6635=4...(8) HD3 LYS 84 - H VAL 50 OK 18 89 - 21 - 8159/3.9=3, 8167/3.0=2...(11) HD2 LYS 84 - H VAL 50 OK 18 87 - 20 - 8159/3.9=3, 8167/3.0=2...(11) HD3 LYS 26 - H VAL 50 OK 18 81 - 22 - 3.7/716=4, 3.7/704=3...(7) HB3 MET 76 - H VAL 50 OK 18 89 - 20 - 1665/4.6=4, 3.0/6623=3...(6) HD2 LYS 26 - H VAL 50 OK 17 78 - 22 - 3.7/716=4, 3.7/704=3...(7) HB3 LYS 37 - H VAL 50 OK 17 85 - 20 - 3.0/251=3, 8159/3.9=3...(9) HB2 LYS 51 - H ASP 18 OK 16 73 - 22 - 4.0/6636=6, 7371/4.6=2...(8) HD3 LYS 21 - H VAL 50 OK 14 87 - 16 - 8164/3.9=2, 3.6/6629=2...(6) HD2 LYS 21 - H VAL 50 OK 14 87 - 16 - 8164/3.9=2, 3.6/6629=2...(6) HB2 LYS 37 - H VAL 50 OK 13 78 - 17 - 3.0/251=3, 8159/3.9=2...(6) HG12 ILE 22 - H ASP 18 OK 13 66 - 20 - ~7364=5, 2.1/8173=4...(5) HG LEU 62 - H VAL 50 poor 10 93 - 10 - 2.1/8172=2, 2.1/8172=2 HG3 ARG 66 - H ASP 18 poor 9 65 - 14 - ~311=2, ~7362=2...(5) HG2 ARG 66 - H ASP 18 poor 9 61 - 14 - ~311=2, ~7362=2...(5) HD3 LYS 26 - H ASP 18 poor 9 56 - 16 - 3.7/716=3, 3.7/704=3...(5) HD2 LYS 26 - H ASP 18 poor 9 54 - 16 - 3.7/716=3, 3.7/704=3...(5) HG3 ARG 66 - H VAL 50 lone 8 90 - 9 - 4.9/6637=1 HB3 MET 76 - H ASP 18 poor 8 63 - 13 - 4.0/6122=2, 3.0/6623=2...(4) HD3 LYS 84 - H ASP 18 poor 8 63 - 13 - 5.7/6135=1, 5.4/6131=1 HG2 ARG 66 - H VAL 50 lone 8 87 - 9 - 4.9/6637=1, 8164/3.9=1 HD2 LYS 84 - H ASP 18 poor 8 61 - 13 - 5.7/6135=1, 5.4/6131=1 HG LEU 62 - H ASP 18 poor 7 68 - 11 - 2.1/6130=3, 7371/4.6=1 HG3 ARG 31 - H VAL 50 poor 7 71 - 10 - 2.9/1607=2, 2.9/1607=2 HB3 LYS 37 - H ASP 18 poor 7 60 - 12 - 4.8/8170=2, 1195/3.6=2...(4) HG12 ILE 38 - H ASP 18 poor 7 46 - 15 - 7371/4.6=3, 7362/3.0=2...(6) QB ALA 77 - H ASP 18 poor 7 54 - 12 - 8808/4.1=3, 4.3/6623=1 HB2 LYS 37 - H ASP 18 poor 6 54 - 11 - 4.8/8170=2, 1195/3.6=2...(4) HG3 ARG 31 - H ASP 18 lone 4 48 - 9 - ~311=1, 7362/3.0=1 Peak 8147 from nnoeabs.peaks (1.46, 8.05, 119.29 ppm; 4.08 A): 4 out of 14 assignments used, quality = 0.94: QB ALA 45 + H VAL 50 OK 67 100 - 68 - 8080=15, 8072/3.9=15...(13) HB3 ARG 16 + H VAL 50 OK 60 99 - 61 - 214=9, 8160/3.9=9...(18) HB3 ARG 16 + H ASP 18 OK 32 76 - 42 - 6106/4.5=10, 4.1/6096=6...(10) QB ALA 79 + H VAL 50 OK 32 98 - 33 - ~7106=4, ~2589=4, 7920=3...(14) QB ALA 45 - H ASP 18 OK 22 78 - 29 - 8068/4.1=6, 8080/4.5=5...(7) QB ALA 39 - H VAL 50 OK 22 83 - 26 - 7920=5, 8160/3.9=3...(11) HG3 LYS 80 - H VAL 50 OK 21 98 - 21 - 3.8/6623=3, 1.8/8148=2...(9) QB ALA 39 - H ASP 18 OK 18 58 - 32 - 7920/4.5=9, 7941/4.1=7...(6) HG2 LYS 84 - H VAL 50 OK 12 63 - 19 - 8160/3.9=3, 8990/3.9=2...(8) HG3 LYS 84 - H VAL 50 OK 12 63 - 19 - 8160/3.9=3, 8990/3.9=2...(8) HG3 LYS 80 - H ASP 18 poor 8 74 - 10 - 6106/4.5=1, 8965/4.1=1 QB ALA 79 - H ASP 18 lone 7 74 - 9 - 6106/4.5=1 HG3 LYS 84 - H ASP 18 poor 7 42 - 16 - ~311=1, ~2856=1...(7) HG2 LYS 84 - H ASP 18 poor 7 42 - 16 - ~311=1, ~2856=1...(7) Peak 8148 from nnoeabs.peaks (1.38, 8.05, 119.29 ppm; 4.73 A): 5 out of 14 assignments used, quality = 0.91: QB ALA 48 + H VAL 50 OK 64 100 - 65 - 2.9/6624=23, 1585/4.6=21...(10) HB3 LEU 20 + H VAL 50 OK 40 99 - 40 - 8122/3.6=7, 9046/3.9=6...(12) HB3 LEU 20 + H ASP 18 OK 31 76 - 41 - 261/3.6=9, 4.0/6156=7...(11) QB ALA 48 + H ASP 18 OK 23 78 - 30 - 2.9/6624=10, 3.7/6626=6...(9) HG2 LYS 80 + H VAL 50 OK 20 83 - 24 - 3.8/6623=5, 8122/3.6=3...(9) HG3 LYS 37 - H VAL 50 OK 16 90 - 18 - 8122/3.6=4, 4.0/251=2...(6) QB ALA 61 - H VAL 50 OK 14 90 - 16 - 8122/3.6=3, 6613/4.6=2...(4) HG2 LYS 26 - H VAL 50 OK 13 60 - 22 - 2.9/716=4, 2.9/704=4...(8) HG3 LYS 26 - H VAL 50 OK 13 60 - 22 - 2.9/716=4, 2.9/704=4...(8) HG3 LYS 37 - H ASP 18 OK 12 65 - 18 - 1228/3.6=4, 3.9/8170=3...(5) QB ALA 61 - H ASP 18 poor 8 65 - 12 - ~8433=2, 8432/3.0=2, 8425=1 HG2 LYS 26 - H ASP 18 poor 6 40 - 15 - 2.9/716=3, 2.9/704=3...(4) HG3 LYS 26 - H ASP 18 poor 6 40 - 15 - 2.9/716=3, 2.9/704=3...(4) HG2 LYS 80 - H ASP 18 lone 5 58 - 9 - 1.8/8147=1 Peak 8149 from nnoeabs.peaks (1.93, 8.05, 119.29 ppm; 4.50 A): 6 out of 32 assignments used, quality = 0.92: QE MET 42 + H VAL 50 OK 53 87 - 61 - 7995=17, 8020/3.9=14...(14) HB2 ARG 25 + H VAL 50 OK 37 99 - 37 - 4.0/6270=6, 1.8/655=6...(12) HB2 PRO 43 + H VAL 50 OK 35 89 - 40 - 3.0/6632=6, ~1514=5...(12) QE MET 82 + H VAL 50 OK 33 100 - 34 - 8919/3.0=6, 2795/4.2=5...(9) HB VAL 81 + H VAL 50 OK 24 99 - 24 - 2730/3.0=8, ~8891=5...(5) HG3 PRO 43 + H VAL 50 OK 20 63 - 31 - 2.3/6632=7, ~1522=6...(8) HG3 PRO 11 - H VAL 50 OK 18 81 - 23 - 2.3/6631=3, 1.8/6629=3...(7) QE MET 42 - H ASP 18 OK 18 61 - 29 - 7995/4.5=6, 8019/4.1=6...(5) HB3 LYS 80 - H VAL 50 OK 17 89 - 19 - 3.0/6623=5, 3.0/8147=2...(6) HB2 ARG 25 - H ASP 18 OK 17 76 - 22 - 1.8/655=4, 3.0/635=3...(10) HB ILE 33 - H VAL 50 OK 12 71 - 16 - 3.2/8172=2, 8163/3.9=2...(5) QE MET 59 - H ASP 18 OK 11 74 - 15 - 8378/4.1=6, 4.9/6121=2 HB2 GLU 56 - H VAL 50 OK 11 99 - 11 - 3.0/6631=2, 8157/3.9=1 HB3 ARG 36 - H VAL 50 lone 8 100 - 8 - 8157/3.9=2 QE MET 59 - H VAL 50 lone 7 98 - 8 - HB VAL 69 - H VAL 50 lone 7 92 - 7 - HB VAL 81 - H ASP 18 lone 6 76 - 8 - 8902/4.1=4 HB ILE 33 - H ASP 18 poor 5 48 - 11 - 3.0/6128=2, ~7363=2...(4) QE MET 82 - H ASP 18 lone 5 77 - 6 - HB2 GLU 56 - H ASP 18 lone 5 76 - 6 - 3.0/6120=1 HB VAL 69 - H ASP 18 lone 5 66 - 7 - ~2323=1, 2317/3.0=1 HB2 MET 59 - H VAL 50 lone 5 71 - 6 - HB3 LYS 80 - H ASP 18 lone 4 63 - 7 - HB2 MET 59 - H ASP 18 lone 4 48 - 8 - 3.0/6121=3, 1.8/6127=1 HB3 ARG 36 - H ASP 18 lone 4 78 - 5 - 7820/6130=1 HB2 PRO 43 - H ASP 18 lone 4 63 - 6 - HB2 ARG 65 - H VAL 50 lone 4 73 - 5 - 4.3/6637=1 HG3 PRO 11 - H ASP 18 lone 3 56 - 6 - HB2 ARG 65 - H ASP 18 lone 3 50 - 6 - 4.3/6135=2 HB VAL 67 - H VAL 50 lone 2 65 - 3 - HG3 PRO 43 - H ASP 18 lone 1 42 - 4 - HB VAL 67 - H ASP 18 lone 1 44 - 3 - Peak 8150 from nnoeabs.peaks (1.98, 8.05, 119.29 ppm; 4.73 A): 5 out of 30 assignments used, quality = 0.96: HB ILE 19 + H VAL 50 OK 54 100 - 54 - 2.1/7375=12, 3.8/6139=9...(11) HB ILE 19 + H ASP 18 OK 49 78 - 63 - 335/4.6=25, 334/3.6=8...(14) HG12 ILE 19 + H VAL 50 OK 45 100 - 45 - 3.1/7375=10, 2.1/7374=9...(10) HG12 ILE 19 + H ASP 18 OK 41 78 - 54 - 351/4.6=14, 8775/4.0=10...(13) HB2 LYS 21 + H ASP 18 OK 41 78 - 53 - 442/3.0=11, ~311=9...(19) HB2 LEU 20 - H VAL 50 OK 36 89 - 40 - 8156/3.9=8, 8162/3.9=7...(11) HB2 LEU 20 - H ASP 18 OK 34 63 - 53 - 386/3.6=9, 4.0/6156=7...(17) HB2 GLU 14 - H ASP 18 OK 31 71 - 44 - 3.0/141=8, 4.7/6080=8...(15) HB2 LYS 21 - H VAL 50 OK 30 100 - 30 - 4.6/6636=6, 453/4.6=6...(7) HG3 PRO 43 - H VAL 50 OK 27 73 - 37 - 2.3/6632=7, 1530/3.0=7...(9) HB2 GLU 13 - H ASP 18 OK 20 78 - 25 - 3.0/102=3, 3.0/133=2...(11) HB2 GLU 75 - H ASP 18 OK 19 76 - 25 - 351/4.6=6, 8775/4.0=4...(7) HB3 GLU 14 - H ASP 18 OK 17 44 - 40 - 3.0/141=8, 4.7/6080=8...(15) HG2 GLU 75 - H VAL 50 OK 15 92 - 17 - 9007/4.2=4, 8771/3.6=3 HG2 GLU 13 - H ASP 18 OK 15 72 - 21 - 1.8/133=3, 4.1/102=3...(9) HB2 GLU 14 - H VAL 50 OK 13 96 - 14 - 4.7/6080=4, 3.0/141=3 HG2 GLU 75 - H ASP 18 OK 13 66 - 20 - 8771/3.6=4, 6146/4.6=2...(8) HB2 GLU 75 - H VAL 50 OK 12 99 - 12 - 2490/3.6=1, 8162/3.9=1 HB2 ARG 63 - H ASP 18 poor 9 78 - 12 - 310/3.0=1 HB3 ARG 63 - H ASP 18 poor 9 78 - 11 - 310/3.0=1 HB3 GLU 14 - H VAL 50 poor 8 65 - 12 - 4.7/6080=4, 3.0/141=3 HB2 GLU 13 - H VAL 50 lone 6 100 - 6 - HG2 GLU 13 - H VAL 50 lone 5 97 - 6 - HB2 ARG 63 - H VAL 50 lone 5 100 - 5 - HB3 ARG 63 - H VAL 50 lone 5 100 - 5 - HB2 ARG 65 - H VAL 50 lone 3 63 - 5 - 4.3/6637=1 HB2 ARG 65 - H ASP 18 lone 3 42 - 7 - 4.3/6135=2 HB3 HIS 4 - H VAL 50 lone 3 100 - 3 - HB3 HIS 4 - H ASP 18 lone 2 78 - 3 - HG3 PRO 43 - H ASP 18 lone 2 50 - 5 - Peak 8169 from nnoeabs.peaks (2.66, 8.05, 119.29 ppm; 4.26 A): 2 out of 2 assignments used, quality = 0.83: HB2 ASP 18 + H ASP 18 OK 77 77 - 100 - 4.0=100 HB2 ASP 18 + H VAL 50 OK 26 100 - 26 - 1.8/8170=9, 4.5/6139=7...(4) Peak 8170 from nnoeabs.peaks (2.82, 8.05, 119.29 ppm; 3.83 A): 2 out of 4 assignments used, quality = 0.78: HB3 ASP 18 + H ASP 18 OK 72 78 - 93 - 4.0=87, 1.8/6132=20...(6) HB3 ASP 18 + H VAL 50 OK 23 100 - 23 - 1.8/8169=8, 4.5/6139=5...(4) HE2 LYS 37 - H ASP 18 poor 9 61 - 14 - 307/3.0=3, 6144/4.6=3...(4) HE2 LYS 37 - H VAL 50 lone 6 87 - 7 - 1261/3.6=1, 3.9/8148=1 Peak 8172 from nnoeabs.peaks (0.88, 8.05, 119.29 ppm; 4.73 A): 7 out of 14 assignments used, quality = 0.91: QD1 ILE 19 + H VAL 50 OK 58 100 - 58 - 7374=12, 7373/4.6=11...(15) QD1 ILE 19 + H ASP 18 OK 38 77 - 50 - 367/4.6=18, 7374=8...(11) QG1 VAL 78 + H VAL 50 OK 36 73 - 49 - 3.2/6632=9, 2600/3.0=8...(11) QD1 ILE 33 + H VAL 50 OK 17 73 - 23 - 7374=3, 8190/4.6=2...(7) QD1 LEU 41 + H VAL 50 OK 16 95 - 17 - 7984/3.9=3, 8190/4.6=3...(5) QD1 ILE 33 + H ASP 18 OK 11 50 - 23 - 6150/4.6=6, 2.1/6128=3...(7) QD1 LEU 62 + H VAL 50 OK 10 100 - 10 - 8190/4.6=2 QD2 LEU 41 - H VAL 50 poor 10 93 - 10 - 8190/4.6=1, 8092/1567=1 QD2 LEU 62 - H VAL 50 poor 9 89 - 11 - 8458/4.6=3 QD2 LEU 62 - H ASP 18 poor 9 63 - 13 - 278/4.1=2, 269/4.1=2...(4) QD2 LEU 41 - H ASP 18 poor 7 68 - 11 - 6150/4.6=2, 269/4.1=1...(4) QD1 LEU 62 - H ASP 18 lone 7 77 - 9 - 6150/4.6=2 QD1 LEU 41 - H ASP 18 lone 6 69 - 9 - 6150/4.6=3 QG1 VAL 78 - H ASP 18 poor 5 50 - 10 - 6150/4.6=2, 3.2/6632=1 Peak 8173 from nnoeabs.peaks (0.76, 8.05, 119.29 ppm; 4.71 A): 6 out of 12 assignments used, quality = 0.97: QD1 LEU 17 + H VAL 50 OK 48 83 - 58 - 288=10, 2.1/296=9...(14) QD1 ILE 22 + H ASP 18 OK 48 78 - 61 - 7487/4.0=28, 7488/4.0=17...(11) QD1 ILE 22 + H VAL 50 OK 46 100 - 46 - 576/4.6=9, 4.9/6636=6...(14) QD1 LEU 17 + H ASP 18 OK 44 58 - 75 - 289/3.6=14, 3.1/6127=14...(13) QD2 LEU 20 + H VAL 50 OK 43 99 - 43 - 8176/3.9=7, 8177/3.9=7...(12) HG3 LYS 51 + H VAL 50 OK 42 99 - 43 - 5.0/6636=15, 8176/3.9=5...(10) HG2 LYS 51 - H VAL 50 OK 42 99 - 42 - 5.0/6636=15, 8176/3.9=5...(10) QG2 ILE 38 - H VAL 50 OK 39 98 - 40 - 7881/3.9=8, 8177/3.9=6...(9) QD2 LEU 20 - H ASP 18 OK 39 75 - 53 - 8973/4.1=11, 4.7/6156=6...(15) HG3 LYS 51 - H ASP 18 OK 19 76 - 25 - 5.0/6636=5, 7367/4.6=3...(7) HG2 LYS 51 - H ASP 18 OK 18 75 - 24 - 5.0/6636=5, 7367/4.6=3...(6) QG2 ILE 38 - H ASP 18 OK 17 74 - 23 - 7367/4.6=4, 7361/4.0=2...(9) Peak 8190 from nnoeabs.peaks (0.89, 7.91, 119.02 ppm; 5.03 A): 7 out of 7 assignments used, quality = 0.94: QD1 ILE 19 + H LYS 51 OK 74 100 - 74 - 7373=23, 3.2/7376=22...(16) QG1 VAL 78 + H LYS 51 OK 41 85 - 49 - 3.2/6645=11, 2600/3.6=9...(14) QD1 LEU 41 + H LYS 51 OK 23 99 - 23 - 7984/4.4=3, 8172/4.6=2...(9) QD1 ILE 33 + H LYS 51 OK 22 85 - 26 - 7373=4, 4.2/6641=3...(6) QD1 LEU 62 + H LYS 51 OK 16 100 - 16 - 2.1/8458=4, 8458=1...(4) QD2 LEU 41 + H LYS 51 OK 13 85 - 15 - 7979/6.2=2, 7979/6.2=2...(4) QD2 LEU 62 + H LYS 51 OK 11 78 - 14 - 8458=4, 2.1/8458=2...(4) Peak 8192 from nnoeabs.peaks (2.48, 8.20, 107.48 ppm; 4.81 A): 4 out of 4 assignments used, quality = 0.86: HB VAL 53 + H GLY 52 OK 63 93 - 68 - 4.5/6678=18, 6688/4.6=15...(15) HG3 GLN 71 + H GLY 52 OK 37 97 - 38 - 6688/4.6=7, 2389/3.0=3...(16) HB2 GLU 49 + H GLY 52 OK 28 100 - 28 - 3.0/1593=10, 4.2/6637=5...(6) HG2 MET 82 + H GLY 52 OK 15 100 - 15 - 6688/4.6=3, 1.8/6674=2...(4) Peak 8193 from nnoeabs.peaks (1.15, 8.20, 107.48 ppm; 5.18 A): 2 out of 4 assignments used, quality = 0.96: QG2 THR 55 + H GLY 52 OK 84 100 - 85 - ~1765=20, 8284=19...(15) QG2 VAL 53 + H GLY 52 OK 76 97 - 78 - 4.3/6678=21, 2.1/8192=19...(19) HB2 LEU 17 - H GLY 52 OK 39 85 - 46 - 3.0/6662=10, 8201/3.0=7...(14) HG3 ARG 16 - H GLY 52 OK 16 90 - 18 - 6689/4.6=3, 4.0/6662=3...(4) Peak 8194 from nnoeabs.peaks (0.96, 8.20, 107.48 ppm; 4.28 A): 6 out of 6 assignments used, quality = 0.90: QG1 VAL 81 + H GLY 52 OK 52 100 - 53 - 8196/3.0=12, 8197/3.0=10...(12) QG2 VAL 81 + H GLY 52 OK 33 73 - 45 - 8197/3.0=10, 8196/3.0=9...(10) QG1 VAL 50 + H GLY 52 OK 28 60 - 47 - 4.4/6665=20, 3.2/6664=10...(7) QG1 VAL 69 + H GLY 52 OK 27 98 - 28 - 8196/3.0=6, 8197/3.0=6...(6) QG2 VAL 69 + H GLY 52 OK 26 97 - 27 - 8196/3.0=5, ~8196=4...(7) HG13 ILE 38 + H GLY 52 OK 16 65 - 25 - 1.8/6667=4, 3.1/6669=3...(8) Peak 8202 from nnoeabs.peaks (0.96, 8.17, 123.17 ppm; 3.87 A): 4 out of 4 assignments used, quality = 0.93: QG1 VAL 81 + H VAL 53 OK 71 100 - 71 - 8901/4.0=15, ~8903=12...(16) QG2 VAL 81 + H VAL 53 OK 52 83 - 63 - 8903/3.0=17, 8215/4.0=11...(13) QG1 VAL 69 + H VAL 53 OK 32 100 - 32 - 8205/3.0=5, 8196/3.6=5...(11) QG2 VAL 69 + H VAL 53 OK 28 92 - 30 - 8196/3.6=4, 8205/3.0=3...(12) Peak 8203 from nnoeabs.peaks (1.66, 8.17, 123.17 ppm; 5.20 A): 4 out of 10 assignments used, quality = 0.95: QB ALA 77 + H VAL 53 OK 81 100 - 81 - 8817/3.0=40, 8807/4.0=27...(13) HB2 LYS 51 + H VAL 53 OK 39 65 - 59 - 3.0/6683=34, 4.0/6659=11...(7) HB3 LYS 37 + H VAL 53 OK 37 100 - 37 - 8206/3.0=5, 8228/4.0=5...(10) HG12 ILE 22 + H VAL 53 OK 36 100 - 36 - 4.6/6692=7, 2.1/8237=6...(11) HB2 LYS 37 - H VAL 53 OK 35 100 - 36 - 8206/3.0=5, 8228/4.0=5...(10) HD2 LYS 84 - H VAL 53 OK 20 100 - 20 - 8206/3.0=3, 8228/4.0=3...(5) HD3 LYS 84 - H VAL 53 OK 20 100 - 20 - 8206/3.0=3, 8228/4.0=3...(5) HD3 LYS 26 - H VAL 53 OK 16 100 - 16 - 8206/3.0=2, 8228/4.0=2...(6) HD2 LYS 26 - H VAL 53 OK 16 100 - 16 - 8206/3.0=2, 8228/4.0=2...(6) HB2 LYS 26 - H VAL 53 poor 8 68 - 12 - 4.0/6274=3, ~8207=1...(4) Peak 8204 from nnoeabs.peaks (1.93, 8.17, 123.17 ppm; 5.01 A): 3 out of 16 assignments used, quality = 0.97: HB VAL 81 + H VAL 53 OK 74 100 - 74 - ~8903=20, 2.1/8202=18...(12) HB2 GLU 56 + H VAL 53 OK 70 99 - 71 - 1841/3.0=16, ~1774=15...(17) QE MET 42 + H VAL 53 OK 63 85 - 75 - 8007/3.0=22, 8019/4.0=19...(15) QE MET 82 - H VAL 53 OK 39 100 - 39 - 8925/4.6=7, 2795/4.0=7...(13) HB VAL 69 - H VAL 53 OK 32 93 - 34 - 2.1/8202=8, 2.1/8202=7...(9) HB3 ARG 36 - H VAL 53 OK 27 100 - 27 - 1841/3.0=6, ~1774=6...(7) HB ILE 33 - H VAL 53 OK 27 68 - 40 - 3.0/6690=6, 2.1/7695=5...(11) HB2 PRO 43 - H VAL 53 OK 25 87 - 29 - 3.0/6681=9, ~8209=5...(7) QE MET 59 - H VAL 53 OK 21 99 - 21 - 8378/4.0=7, 8377/3.6=4...(6) HG3 PRO 43 - H VAL 53 OK 16 65 - 24 - 2.3/6681=10, ~8209=6...(7) HB2 ARG 25 - H VAL 53 OK 14 99 - 14 - 4.0/6259=4, 4.4/6274=2 HB3 LYS 80 - H VAL 53 OK 11 90 - 12 - ~8207=2, 1773/3.0=1, 8221/4.0=1 HG3 PRO 11 - H VAL 53 poor 8 83 - 10 - ~8208=1, 2.3/2386=1 HB2 MET 59 - H VAL 53 poor 7 68 - 10 - 1906/3.6=2, 8221/4.0=2...(4) HB2 ARG 65 - H VAL 53 lone 4 76 - 5 - 2156/4.6=1 HB VAL 67 - H VAL 53 lone 4 63 - 6 - Peak 8237 from nnoeabs.peaks (0.77, 8.17, 123.17 ppm; 5.27 A): 4 out of 5 assignments used, quality = 0.96: HG2 LYS 51 + H VAL 53 OK 66 100 - 66 - 4.0/6683=30, 5.0/6659=9...(14) HG3 LYS 51 + H VAL 53 OK 66 100 - 66 - 4.0/6683=30, 5.0/6659=9...(14) QD1 ILE 22 + H VAL 53 OK 43 97 - 44 - 7498/4.0=7, 4.9/6692=7...(13) QD2 LEU 20 + H VAL 53 OK 43 100 - 43 - 8233/4.0=7, 8973/4.0=7...(11) QG2 ILE 38 - H VAL 53 OK 40 100 - 40 - 7881/4.0=9, 8216/4.0=5...(9) Peak 8260 from nnoeabs.peaks (8.22, 7.94, 115.51 ppm; 4.93 A): 3 out of 4 assignments used, quality = 0.76: H GLY 52 + H THR 55 OK 65 81 - 80 - 3.0/1758=26, 3.0/1764=25...(11) H LEU 20 + H THR 55 OK 23 99 - 23 - 6155/3.6=5, 3.0/6711=4...(9) H ARG 66 + H THR 55 OK 10 96 - 10 - 5.9/6718=2, 6893/3.0=2 H LYS 84 - H THR 55 lone 8 81 - 10 - 4.6/6730=3, 7220/4.6=2 Peak 8267 from nnoeabs.peaks (0.98, 7.42, 117.55 ppm; 5.08 A): 7 out of 8 assignments used, quality = 0.94: QG1 VAL 81 + H CYS 54 OK 52 83 - 63 - 8901/4.3=18, 8892/3.6=16...(11) QG1 VAL 50 + H CYS 54 OK 46 97 - 48 - 8161/4.5=14, 3.2/6694=8...(10) QG2 ILE 19 + H CYS 54 OK 34 90 - 38 - 7385/6695=13, 3.1/6703=6...(8) QG2 VAL 69 + H CYS 54 OK 28 99 - 29 - 8265/3.0=6, ~8265=6...(8) HG13 ILE 38 + H CYS 54 OK 25 98 - 25 - 3.1/8268=6, 8232/4.3=4...(7) QG1 VAL 69 + H CYS 54 OK 20 65 - 30 - 8265/3.0=7, ~8265=6...(9) HG13 ILE 22 + H CYS 54 OK 14 65 - 22 - 2.1/8268=6, 4.6/6707=5...(5) QD1 LEU 29 - H CYS 54 lone 8 90 - 9 - 901/4.6=2, 8232/4.3=1 Peak 8268 from nnoeabs.peaks (0.77, 7.42, 117.55 ppm; 4.78 A): 4 out of 5 assignments used, quality = 0.95: HG2 LYS 51 + H CYS 54 OK 62 100 - 62 - 4.0/6695=30, 8233/4.3=7...(14) HG3 LYS 51 + H CYS 54 OK 62 100 - 62 - 4.0/6695=30, 8233/4.3=7...(14) QD2 LEU 20 + H CYS 54 OK 48 100 - 48 - 8233/4.3=6, 8973/4.3=5...(18) QG2 ILE 38 + H CYS 54 OK 38 100 - 38 - 7881/4.3=7, 8216/4.3=4...(12) QD1 ILE 22 - H CYS 54 OK 33 98 - 34 - 7498/4.3=6, 4.9/6707=4...(12) Peak 8277 from nnoeabs.peaks (2.45, 7.94, 115.51 ppm; 5.37 A): 3 out of 5 assignments used, quality = 0.95: HB VAL 53 + H THR 55 OK 75 96 - 79 - 4.5/6707=32, 4.0/6692=22...(13) HG CYS 54 + H THR 55 OK 68 92 - 75 - 3.4/6718=36, 3.4/6717=28...(5) HG3 GLN 71 + H THR 55 OK 35 92 - 38 - 1781/4.6=7, 3.5/6713=4...(15) HB2 GLU 49 - H THR 55 OK 12 71 - 17 - 3.0/6716=5, 6701/4.6=4...(5) HG2 MET 82 - H THR 55 poor 9 65 - 14 - 6701/4.6=3, 4.9/6723=3...(5) Peak 8298 from nnoeabs.peaks (0.76, 7.94, 115.51 ppm; 6.32 A): 4 out of 6 assignments used, quality = 0.95: HG3 LYS 51 + H THR 55 OK 60 100 - 60 - 4.0/6710=32, 8268/4.6=10...(8) HG2 LYS 51 + H THR 55 OK 60 100 - 60 - 4.0/6710=32, 8268/4.6=10...(8) QD2 LEU 20 + H THR 55 OK 46 100 - 46 - 4.7/8260=8, 8268/4.6=8...(14) QD1 ILE 22 + H THR 55 OK 38 99 - 38 - 8268/4.6=5, 576=4...(13) QG2 ILE 38 - H THR 55 OK 34 100 - 34 - 8268/4.6=6, 8271/4.3=5...(11) QD1 LEU 17 - H THR 55 OK 23 63 - 36 - 3.9/6716=7, 3.1/6721=6...(8) Peak 8310 from nnoeabs.peaks (0.95, 8.43, 121.86 ppm; 4.85 A): 4 out of 8 assignments used, quality = 0.93: QG2 VAL 81 + H GLU 56 OK 66 98 - 67 - 8320/5.1=13, 8321/5.1=10...(16) QG1 VAL 81 + H GLU 56 OK 55 95 - 59 - 8320/5.1=9, 2737/4.6=8...(15) QG1 VAL 69 + H GLU 56 OK 41 99 - 41 - 8614/8324=9, 8329/4.6=6...(12) QG2 VAL 69 + H GLU 56 OK 19 68 - 28 - 8616/8324=7, 8329/4.6=5...(8) QG1 VAL 81 - H ASP 85 poor 7 57 - 12 - 8806/8821=2, 8886/4.6=2 QG2 VAL 81 - H ASP 85 poor 7 61 - 11 - 8806/8821=2, 8887/4.6=1 QG1 VAL 69 - H ASP 85 lone 6 63 - 9 - 8614/8324=2, 8806/8821=1 QG2 VAL 69 - H ASP 85 lone 3 37 - 7 - 8616/8324=1 Peak 8311 from nnoeabs.peaks (1.68, 8.43, 121.86 ppm; 4.48 A): 6 out of 22 assignments used, quality = 0.92: QB ALA 77 + H GLU 56 OK 66 98 - 68 - 8820/4.6=12...(15) HG3 ARG 63 + H GLU 56 OK 36 85 - 43 - 2075=8, 1.8/2066=8...(15) HB2 LYS 37 + H GLU 56 OK 23 98 - 24 - 8327/4.6=3, 3.0/6729=3...(11) HB3 LYS 37 + H GLU 56 OK 22 96 - 23 - 8327/4.6=3, 3.0/6729=3...(11) HD2 LYS 84 + H ASP 85 OK 20 57 - 35 - 5.4/2854=11, 5.7/7220=9...(6) HD3 LYS 84 + H ASP 85 OK 20 56 - 35 - 5.4/2854=11, 5.7/7220=9...(6) HB2 LYS 26 - H GLU 56 OK 18 96 - 19 - 8295/4.0=3, 1.8/6738=2...(8) HD2 LYS 84 - H GLU 56 OK 17 95 - 18 - 8312/3.0=2, ~8312=1...(10) HD3 LYS 80 - H GLU 56 OK 17 78 - 22 - 3.5/6738=3, 8295/4.0=3...(8) QB ALA 77 - H ASP 85 OK 17 61 - 27 - 8821=16, 2850/3.6=2...(7) HD3 LYS 84 - H GLU 56 OK 17 93 - 18 - 8312/3.0=2, ~8312=1...(10) HD2 LYS 26 - H GLU 56 OK 16 98 - 17 - 8312/3.0=2, 3.7/6738=2...(9) HD3 LYS 26 - H GLU 56 OK 16 97 - 17 - 8312/3.0=2, 3.7/6738=2...(9) HG12 ILE 22 - H GLU 56 OK 13 90 - 14 - 4.6/6730=3, 8295/4.0=1...(4) HD2 LYS 26 - H ASP 85 poor 9 61 - 14 - 2850/3.6=4, 2861/4.6=3 HD3 LYS 26 - H ASP 85 poor 8 60 - 14 - 2850/3.6=4, 2861/4.6=3 HB2 LYS 26 - H ASP 85 lone 5 58 - 8 - 2850/3.6=2, 2861/4.6=1 HG3 ARG 63 - H ASP 85 lone 3 49 - 7 - HB2 LYS 37 - H ASP 85 lone 3 61 - 4 - HB3 LYS 37 - H ASP 85 lone 3 58 - 4 - HG12 ILE 22 - H ASP 85 lone 2 53 - 4 - HD3 LYS 80 - H ASP 85 lone 2 44 - 3 - Peak 8324 from nnoeabs.peaks (0.44, 8.43, 121.86 ppm; 4.74 A): 2 out of 2 assignments used, quality = 0.61: QB ALA 57 + H GLU 56 OK 57 98 - 58 - 2.9/6746=26, 3.6/6759=14...(11) QB ALA 57 + H ASP 85 OK 10 61 - 16 - 8805/8821=6, 2.9/6746=3 Peak 8327 from nnoeabs.peaks (1.68, 8.36, 122.32 ppm; 3.56 A): 9 out of 11 assignments used, quality = 0.94: QB ALA 77 + H ALA 57 OK 73 98 - 74 - 8805/2.9=28, 8820=17...(17) HB2 LYS 37 + H ALA 57 OK 29 98 - 30 - 8337/2.9=4, 3.0/6743=4...(11) HB3 LYS 37 + H ALA 57 OK 28 96 - 30 - 8337/2.9=4, 3.0/6743=4...(11) HG3 ARG 63 + H ALA 57 OK 16 85 - 19 - 4.7/6746=3, 1.8/6749=3...(9) HB2 LYS 26 + H ALA 57 OK 15 96 - 15 - 4.3/6755=3, 1.8/6751=2...(5) HD2 LYS 26 + H ALA 57 OK 14 98 - 14 - 3.7/6751=2, 8331/3.0=1...(4) HD3 LYS 80 + H ALA 57 OK 14 78 - 17 - 3.5/2645=3, 3.5/2657=2...(7) HD3 LYS 26 + H ALA 57 OK 13 97 - 14 - 3.7/6751=2, 8331/3.0=1...(4) HG12 ILE 22 + H ALA 57 OK 11 90 - 12 - 8337/2.9=2, 8331/3.0=1 HD2 LYS 84 - H ALA 57 lone 9 95 - 9 - 8312/3.6=1 HD3 LYS 84 - H ALA 57 lone 8 93 - 9 - 8312/3.6=1 Peak 8328 from nnoeabs.peaks (1.12, 8.36, 122.32 ppm; 5.12 A): 5 out of 5 assignments used, quality = 0.80: QG1 VAL 53 + H ALA 57 OK 43 60 - 72 - 3.2/6742=26, 8235/2.9=21...(10) QG2 THR 55 + H ALA 57 OK 43 63 - 69 - 4.0/6744=24, 4.0/6746=24...(11) HG12 ILE 33 + H ALA 57 OK 19 98 - 19 - 2.1/7703=4, 4.2/8343=2...(5) HG13 ILE 19 + H ALA 57 OK 13 90 - 14 - 4.0/6752=2, 2.1/7703=1 HG3 ARG 16 + H ALA 57 OK 13 98 - 13 - 3.0/6750=2, 4.0/6743=2 Peak 8329 from nnoeabs.peaks (0.96, 8.36, 122.32 ppm; 5.11 A): 4 out of 4 assignments used, quality = 1.00: QG1 VAL 81 + H ALA 57 OK 85 100 - 85 - 2737=12, ~8614=12...(29) QG1 VAL 69 + H ALA 57 OK 75 100 - 75 - 8614/2.9=31, ~8616=25...(16) QG2 VAL 81 + H ALA 57 OK 75 89 - 85 - 8614/2.9=17, 2.1/2737=12...(26) QG2 VAL 69 + H ALA 57 OK 67 87 - 77 - 8616/2.9=32, ~8614=22...(16) Peak 8343 from nnoeabs.peaks (4.02, 8.36, 122.32 ppm; 4.83 A): 4 out of 10 assignments used, quality = 0.95: HA PHE 74 + H ALA 57 OK 73 97 - 75 - 8749/2.9=28, ~8748=20...(13) HA ALA 61 + H ALA 57 OK 62 100 - 62 - ~8452=18, ~8453=17...(10) HA ARG 63 + H ALA 57 OK 35 98 - 36 - 2.9/6746=9, 3.6/6754=7...(9) HA THR 30 + H ALA 57 OK 32 92 - 35 - 8749/2.9=10, 3.0/6353=8...(8) HA ALA 79 - H ALA 57 OK 25 92 - 27 - 3.0/7113=6, 3.6/7132=5...(7) HA ILE 33 - H ALA 57 OK 24 92 - 26 - 4.2/8328=4, ~8353=3...(9) HD3 PRO 11 - H ALA 57 OK 15 96 - 16 - 3.0/6750=4, 8341/2.9=2...(4) HA ALA 48 - H ALA 57 OK 14 78 - 18 - ~8453=4, ~8338=4, 2615=3...(5) HA3 GLY 44 - H ALA 57 OK 13 99 - 13 - ~8356=3, ~1875=2...(5) HA2 GLY 32 - H ALA 57 OK 13 100 - 13 - 8341/2.9=2, 8342/3.0=2...(5) Peak 8344 from nnoeabs.peaks (4.20, 8.36, 122.32 ppm; 4.68 A): 2 out of 5 assignments used, quality = 0.95: HA ALA 77 + H ALA 57 OK 84 99 - 85 - ~8805=27, 2.1/8820=20...(20) HB THR 55 + H ALA 57 OK 68 100 - 68 - 1825/4.6=22, 3.9/6744=20...(11) HA ARG 25 - H ALA 57 OK 35 95 - 37 - 8305/3.6=4, 8306/4.4=4...(13) HA SER 86 - H ALA 57 OK 14 93 - 14 - 6732/4.6=2, 8305/3.6=2...(7) HA PRO 43 - H ALA 57 poor 8 63 - 13 - ~8336=2, 2.3/6748=2...(5) Peak 8348 from nnoeabs.peaks (7.16, 8.36, 122.32 ppm; 5.42 A): 3 out of 6 assignments used, quality = 0.98: QD TYR 60 + H ALA 57 OK 84 99 - 85 - ~8350=27, ~1877=23...(17) QD PHE 74 + H ALA 57 OK 69 89 - 78 - ~8353=19, 9043/2.9=16...(17) HZ PHE 74 + H ALA 57 OK 49 90 - 55 - ~8353=19, ~8761=15...(12) H ARG 25 - H ALA 57 OK 43 99 - 44 - 7536/2.9=9, 2.9/8344=7...(16) H LYS 37 - H ALA 57 OK 39 71 - 55 - 3.0/6743=9, 8349/3.0=7...(16) HD2 HIS 23 - H ALA 57 OK 10 99 - 10 - 8352/2.9=2, 8349/3.0=1 Peak 8360 from nnoeabs.peaks (2.11, 7.36, 99.78 ppm; 3.92 A): 6 out of 8 assignments used, quality = 0.91: QE MET 27 + H GLY 58 OK 77 97 - 80 - 7563=34, 7582/3.6=31...(12) HB2 MET 27 + H GLY 58 OK 30 83 - 36 - 4.3/7563=17, 4.0/6766=7...(8) HB ILE 38 + H GLY 58 OK 19 100 - 19 - 8367/3.0=3, 3.0/8363=3...(6) HB2 MET 82 + H GLY 58 OK 14 89 - 16 - 4.0/6761=3, 8336/3.6=3...(5) HB3 MET 82 + H GLY 58 OK 12 90 - 13 - 4.0/6761=3, 2767/4.5=2...(7) HB3 GLU 75 + H GLY 58 OK 12 99 - 12 - 8367/3.0=2, 3.0/6764=2 HB2 LEU 41 - H GLY 58 lone 8 100 - 8 - 8365/3.0=2, 8367/3.0=1 HB3 GLU 13 - H GLY 58 lone 7 83 - 8 - 8336/3.6=1, 8367/3.0=1...(4) Peak 8361 from nnoeabs.peaks (1.68, 7.36, 99.78 ppm; 5.76 A): 5 out of 12 assignments used, quality = 0.93: QB ALA 77 + H GLY 58 OK 73 97 - 75 - 8805/3.6=46, 8818/3.6=19...(9) HB2 LYS 26 + H GLY 58 OK 35 97 - 36 - 4.3/6766=11, 2.9/8362=5...(9) HB2 LYS 37 + H GLY 58 OK 28 97 - 29 - 3.0/6757=8, 8337/3.6=7...(4) HG3 ARG 63 + H GLY 58 OK 28 89 - 31 - 4.7/6759=9, 2083=3...(12) HB3 LYS 37 + H GLY 58 OK 27 93 - 29 - 3.0/6757=8, 8337/3.6=7...(4) HD2 LYS 26 - H GLY 58 OK 24 97 - 25 - 3.0/8362=5, 3.0/8362=5...(7) HD3 LYS 26 - H GLY 58 OK 24 96 - 25 - 3.0/8362=5, 3.0/8362=5...(7) HD3 LYS 80 - H GLY 58 OK 18 83 - 22 - 3.0/8362=5, ~1894=3...(5) HG12 ILE 22 - H GLY 58 OK 11 87 - 13 - 8331/3.6=3, 8337/3.6=2...(4) HD2 LYS 84 - H GLY 58 poor 10 92 - 10 - 8327/4.5=2, 8337/3.6=2 HD3 LYS 84 - H GLY 58 poor 9 90 - 10 - 8327/4.5=2, 8337/3.6=2 HG2 ARG 31 - H GLY 58 poor 7 63 - 12 - 4.6/6759=4 Peak 8362 from nnoeabs.peaks (1.39, 7.36, 99.78 ppm; 5.71 A): 3 out of 7 assignments used, quality = 0.95: QB ALA 61 + H GLY 58 OK 90 100 - 90 - 8453/3.6=30, 1981/3.0=22...(19) HG2 LYS 80 + H GLY 58 OK 30 100 - 30 - 1894/3.0=5, 1888/3.0=5...(7) HG3 LYS 26 + H GLY 58 OK 29 97 - 30 - 1888/3.0=4, 1894/3.0=4...(9) HG2 LYS 26 - H GLY 58 OK 29 97 - 30 - 1888/3.0=4, 1894/3.0=4...(9) QB ALA 48 - H GLY 58 OK 25 92 - 27 - 8453/3.6=7, 1894/3.0=5...(6) HB3 LEU 20 - H GLY 58 OK 17 73 - 23 - 3.0/6760=4, 8338/3.6=3...(5) HG LEU 35 - H GLY 58 OK 10 73 - 14 - 4.3/6762=3, 1092/3.6=3 Peak 8363 from nnoeabs.peaks (0.99, 7.36, 99.78 ppm; 4.78 A): 4 out of 7 assignments used, quality = 0.91: QG2 VAL 69 + H GLY 58 OK 78 96 - 82 - 8618/3.0=29, 8616/3.6=28...(11) QG1 VAL 81 + H GLY 58 OK 30 71 - 42 - 2737/4.5=6, 8340/3.6=6...(12) HG13 ILE 38 + H GLY 58 OK 24 100 - 24 - 3.0/8360=4, 7892/3.6=3...(8) QD1 LEU 29 + H GLY 58 OK 20 97 - 21 - 894/4.5=6, 7611/4.5=5...(6) QG2 ILE 19 - H GLY 58 lone 9 97 - 9 - 3.2/6762=2, 344/3.6=1 QG1 VAL 50 - H GLY 58 lone 6 99 - 6 - HG13 ILE 22 - H GLY 58 lone 4 78 - 6 - 7485/3.6=1, 1.8/8361=1 Peak 8370 from nnoeabs.peaks (8.45, 7.61, 121.49 ppm; 4.64 A): 4 out of 4 assignments used, quality = 0.80: H GLU 56 + H MET 59 OK 60 87 - 69 - 3.0/6770=21, 4.0/8282=12...(14) H ARG 63 + H MET 59 OK 37 87 - 43 - 6838/3.0=20, 8491/5.0=4...(10) H ASP 85 + H MET 59 OK 12 99 - 12 - 4.0/6780=3, 6740/4.5=2...(4) H ARG 31 + H MET 59 OK 11 92 - 12 - 8371/3.0=3, 6759/4.5=2...(4) Peak 8374 from nnoeabs.peaks (1.16, 7.61, 121.49 ppm; 5.23 A): 4 out of 4 assignments used, quality = 0.86: QG2 THR 55 + H MET 59 OK 68 98 - 69 - 8282=25, 4.0/8370=16...(12) QG2 VAL 53 + H MET 59 OK 30 100 - 30 - 8245/4.6=6, 8378/6.2=5...(9) HB2 LEU 17 + H MET 59 OK 26 99 - 26 - 8380/5.0=5, 8378/6.2=5...(8) HG3 ARG 16 + H MET 59 OK 16 63 - 25 - 8380/5.0=7, 8378/6.2=5...(7) Peak 8416 from nnoeabs.peaks (1.70, 7.98, 121.09 ppm; 5.30 A): 4 out of 7 assignments used, quality = 0.95: HG3 ARG 63 + H TYR 60 OK 65 99 - 66 - 8412/3.0=14, 3.0/6799=12...(14) HB2 MET 76 + H TYR 60 OK 62 93 - 66 - 8789/6.5=14, 2538=11...(13) HD3 LYS 80 + H TYR 60 OK 44 100 - 44 - 3.0/8419=11, 3.0/8419=10...(8) HB2 MET 42 + H TYR 60 OK 28 97 - 29 - 7990/4.5=8, 7990/4.6=7...(6) HB2 LYS 26 - H TYR 60 OK 27 95 - 28 - 4.3/6790=8, 714/4.6=4...(7) HG2 ARG 31 - H TYR 60 OK 19 100 - 19 - 8412/3.0=5, 3.9/6797=2...(6) HB ILE 22 - H TYR 60 lone 5 63 - 7 - 7479/4.5=1 Peak 8417 from nnoeabs.peaks (1.39, 7.98, 121.09 ppm; 4.49 A): 6 out of 7 assignments used, quality = 0.92: QB ALA 61 + H TYR 60 OK 76 100 - 76 - 2.9/6802=32, 8424=22...(11) HG2 LYS 80 + H TYR 60 OK 38 100 - 38 - 3.8/8419=7, 3.8/8419=6...(11) HG3 LYS 26 + H TYR 60 OK 14 93 - 15 - 2.9/8416=3, 8414/4.0=2...(4) HG2 LYS 26 + H TYR 60 OK 14 93 - 15 - 2.9/8416=3, 8414/4.0=2...(4) QB ALA 48 + H TYR 60 OK 14 96 - 14 - 8424=3, 6817/4.6=2...(5) HB3 LEU 20 + H TYR 60 OK 13 81 - 15 - 3.0/6785=3, 6817/4.6=2...(5) HG LEU 35 - H TYR 60 poor 8 65 - 12 - 4.3/6786=4, 6817/4.6=1...(5) Peak 8419 from nnoeabs.peaks (2.92, 7.98, 121.09 ppm; 5.43 A): 4 out of 5 assignments used, quality = 0.63: HE3 LYS 80 + H TYR 60 OK 31 99 - 32 - 3.8/8417=8, 3.0/8416=6...(9) HE2 LYS 80 + H TYR 60 OK 27 85 - 32 - 3.8/8417=8, 3.0/8416=6...(9) HB2 CYS 54 + H TYR 60 OK 15 93 - 16 - 8257/4.5=5, 8409/4.0=3...(5) HE3 LYS 37 + H TYR 60 OK 12 81 - 15 - 7.3/6802=4, 8409/4.0=3...(4) HE2 LYS 21 - H TYR 60 lone 7 96 - 8 - 7471/9037=1 Peak 8446 from nnoeabs.peaks (0.96, 7.21, 120.45 ppm; 4.05 A): 5 out of 6 assignments used, quality = 0.89: QG2 VAL 69 + H ALA 61 OK 56 98 - 58 - 8609/2.9=14, 8616/8452=7...(16) QG1 VAL 69 + H ALA 61 OK 53 97 - 55 - 8442/2.9=11, ~8609=8...(16) QG1 VAL 81 + H ALA 61 OK 22 100 - 22 - 8899/2.9=6, 8445/3.0=3...(8) HG13 ILE 38 + H ALA 61 OK 16 71 - 23 - 4.6/6484=3, 8442/2.9=2...(9) QG2 VAL 81 + H ALA 61 OK 15 68 - 23 - ~8899=4, 8614/8452=3...(9) QG1 VAL 50 - H ALA 61 lone 6 65 - 9 - 2.1/8142=2, 8165/2.9=1...(4) Peak 8447 from nnoeabs.peaks (1.74, 7.21, 120.45 ppm; 4.37 A): 3 out of 7 assignments used, quality = 0.93: HB3 LEU 62 + H ALA 61 OK 70 100 - 70 - 4.0/6826=23, 4.6/6840=14...(18) HB2 LEU 62 + H ALA 61 OK 70 100 - 70 - 4.0/6826=23, 4.6/6840=14...(18) HB2 MET 76 + H ALA 61 OK 22 83 - 27 - 4.4/6810=7, 2530/3.6=5...(7) HB2 MET 42 - H ALA 61 OK 14 76 - 18 - 7990=4, 7990/4.5=4...(4) HG2 ARG 31 - H ALA 61 OK 13 60 - 21 - 4.6/6819=4, 3.9/6811=2...(9) HB3 LEU 41 - H ALA 61 OK 11 99 - 11 - 6830/4.7=2, ~7986=2, ~8437=1 HB ILE 22 - H ALA 61 lone 7 99 - 7 - 7479/4.5=1 Peak 8448 from nnoeabs.peaks (1.62, 7.21, 120.45 ppm; 5.48 A): 4 out of 12 assignments used, quality = 0.99: HG LEU 62 + H ALA 61 OK 75 99 - 77 - 5.2/6826=25, 4.9/6840=21...(13) HG2 ARG 66 + H ALA 61 OK 72 100 - 73 - ~9028=12, 3.0/8449=8...(20) HG3 ARG 66 + H ALA 61 OK 72 99 - 73 - ~9028=12, 3.0/8449=8...(20) HD3 LYS 37 + H ALA 61 OK 53 96 - 55 - 3.0/1227=9, 3.0/1216=9...(16) HB3 MET 76 - H ALA 61 OK 42 100 - 42 - 4.4/6810=10, 2547/4.6=8...(10) HG12 ILE 38 - H ALA 61 OK 38 100 - 38 - 4.6/6484=5, 1.8/8446=5...(15) HG3 ARG 31 - H ALA 61 OK 36 100 - 36 - 2013/4.7=7, 4.6/6819=7...(11) HG LEU 20 - H ALA 61 OK 33 100 - 33 - 2.1/7418=4, 7448/3.0=3...(12) HD2 LYS 21 - H ALA 61 OK 19 100 - 19 - 3.0/8450=2, 8444/3.0=2...(5) HD3 LYS 21 - H ALA 61 OK 19 100 - 19 - 3.0/8450=2, 8444/3.0=2...(5) HB3 LEU 29 - H ALA 61 OK 14 60 - 22 - 1.8/8449=3, ~8439=3...(9) HB2 LYS 51 - H ALA 61 OK 11 96 - 12 - 8444/3.0=1, 2547/4.6=1 Peak 8449 from nnoeabs.peaks (1.87, 7.21, 120.45 ppm; 5.32 A): 4 out of 9 assignments used, quality = 0.92: HB3 ARG 66 + H ALA 61 OK 58 100 - 59 - 1980/3.0=10, 8998/2.9=10...(14) HB3 GLU 64 + H ALA 61 OK 55 95 - 59 - ~1979=22, 2117/3.0=14...(9) HB3 LYS 84 + H ALA 61 OK 36 100 - 36 - ~8433=9, ~8443=6...(9) HB3 PRO 11 + H ALA 61 OK 35 81 - 43 - 3.0/6806=9, ~1981=5...(15) HB2 GLN 71 - H ALA 61 OK 23 97 - 23 - 4.6/8668=6, 3.0/6807=6...(6) HB2 LEU 29 - H ALA 61 OK 18 81 - 22 - 1980/3.0=3, 8439/2.9=2...(12) HG LEU 29 - H ALA 61 OK 16 76 - 21 - 1980/3.0=3, 2.1/7612=2...(10) HB3 GLU 72 - H ALA 61 lone 6 99 - 6 - ~1979=2, 1980/3.0=1 HB2 HIS 4 - H ALA 61 lone 3 100 - 3 - Peak 8450 from nnoeabs.peaks (2.90, 7.21, 120.45 ppm; 5.11 A): 8 out of 8 assignments used, quality = 0.94: HB3 ASP 73 + H ALA 61 OK 55 100 - 55 - 8733/8452=14, 8738/4.5=9...(14) HE3 LYS 37 + H ALA 61 OK 41 100 - 41 - 3.9/1227=7, 3.9/1216=6...(16) HE2 LYS 80 + H ALA 61 OK 28 99 - 28 - 3.8/6817=4, 8419/4.6=3...(11) HE3 LYS 80 + H ALA 61 OK 23 85 - 27 - 3.8/6817=4, 8419/4.6=4...(12) HB2 HIS 68 + H ALA 61 OK 22 99 - 22 - 8436/2.9=4, 8408/4.7=3...(7) HB3 HIS 68 + H ALA 61 OK 22 98 - 22 - 8436/2.9=4, 8408/4.7=3...(7) HB2 CYS 54 + H ALA 61 OK 20 96 - 21 - 8257/4.5=4, 8335/8452=3...(8) HE2 LYS 21 + H ALA 61 OK 13 93 - 14 - 3.0/8448=1, 3.0/8448=1 Peak 8452 from nnoeabs.peaks (0.43, 7.21, 120.45 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.83: QB ALA 57 + H ALA 61 OK 83 99 - 84 - 8453/2.9=28, 4.8/1887=18...(17) Peak 8483 from nnoeabs.peaks (1.85, 7.71, 118.08 ppm; 4.75 A): 8 out of 10 assignments used, quality = 0.90: HB3 GLU 64 + H LEU 62 OK 39 98 - 40 - 4.0/6860=20, 2117/3.6=11...(4) HB2 ARG 36 + H LEU 62 OK 34 90 - 38 - 4.6/6826=8, 4.8/6836=6...(9) HG2 ARG 63 + H LEU 62 OK 30 60 - 50 - 4.7/6842=25, 3.9/6827=7...(12) HB3 GLU 56 + H LEU 62 OK 27 98 - 27 - 3.9/6835=7, 1850/4.6=5...(8) HB3 ARG 66 + H LEU 62 OK 24 83 - 29 - 1980/3.6=9, 8998/3.6=7...(7) HB2 LEU 29 + H LEU 62 OK 14 100 - 14 - 8439/3.6=3, 1980/3.6=3...(4) HG LEU 29 + H LEU 62 OK 14 100 - 14 - 2.1/8485=3, 8439/3.6=3 HB3 LYS 84 + H LEU 62 OK 10 68 - 15 - 1980/3.6=5, 8998/3.6=3...(4) HB3 GLU 72 - H LEU 62 lone 3 60 - 5 - ~8716=1 HB2 HIS 4 - H LEU 62 lone 1 76 - 2 - Peak 8484 from nnoeabs.peaks (1.94, 7.71, 118.08 ppm; 4.74 A): 9 out of 13 assignments used, quality = 0.95: HB3 LYS 80 + H LEU 62 OK 47 100 - 47 - 3.0/6828=8, 1.8/2635=7...(14) QE MET 59 + H LEU 62 OK 39 100 - 40 - 4.9/1903=21, 8379/4.7=10...(5) HB3 ARG 36 + H LEU 62 OK 34 90 - 37 - 4.6/6826=8, 1.8/8483=7...(9) HB2 ARG 65 + H LEU 62 OK 29 97 - 30 - 3.0/6822=10, ~8532=7...(5) HB2 GLU 56 + H LEU 62 OK 23 83 - 28 - 3.9/6835=7, 1.8/8483=5...(9) HB VAL 69 + H LEU 62 OK 22 100 - 22 - 2.1/8485=8, 8438/3.6=5...(4) HB VAL 81 + H LEU 62 OK 22 99 - 22 - 2.1/8485=4, 2.1/8907=4...(5) HG3 PRO 11 + H LEU 62 OK 15 99 - 15 - 71/3.6=3, 8438/3.6=3, 2.3/6827=2 HG3 PRO 43 + H LEU 62 OK 12 93 - 13 - 1901/1903=2 QE MET 82 - H LEU 62 lone 7 87 - 8 - 6.0/7156=2 HG2 GLU 75 - H LEU 62 lone 6 76 - 8 - 8786/4.7=2 HB2 ARG 25 - H LEU 62 lone 5 81 - 6 - 7539/3.6=1 HG2 GLU 13 - H LEU 62 lone 3 65 - 4 - Peak 8485 from nnoeabs.peaks (0.99, 7.71, 118.08 ppm; 5.45 A): 7 out of 7 assignments used, quality = 0.82: QG2 VAL 69 + H LEU 62 OK 40 95 - 42 - 8609/3.6=16, 8445/3.6=9...(9) QG2 ILE 19 + H LEU 62 OK 27 97 - 28 - 9058/4.0=6, 9058/4.0=6...(8) QG1 VAL 81 + H LEU 62 OK 21 68 - 31 - 8899/3.6=6, 2.1/8907=5...(7) HG13 ILE 38 + H LEU 62 OK 17 100 - 17 - 8445/3.6=3, 8442/3.6=2...(5) HG13 ILE 22 + H LEU 62 OK 16 81 - 20 - 570/4.0=5, 570/4.0=5...(5) QD1 LEU 29 + H LEU 62 OK 14 97 - 14 - 2.1/8483=3, 3.1/8483=3...(4) QG1 VAL 50 + H LEU 62 OK 12 100 - 12 - 8165/3.6=3, 8445/3.6=2 Peak 8486 from nnoeabs.peaks (8.12, 8.43, 120.76 ppm; 3.98 A): 1 out of 4 assignments used, quality = 0.47: H ARG 65 + H ARG 63 OK 47 81 - 59 - 8510=16, 8487/2.9=14...(12) H ALA 15 - H ARG 63 lone 9 89 - 10 - 3.0/6838=6 H ALA 39 - H ARG 63 lone 7 99 - 6 - 8487/2.9=1 H HIS 23 - H ARG 63 lone 5 85 - 6 - 6226/4.6=2, 6226/4.6=2 Peak 8490 from nnoeabs.peaks (1.40, 8.43, 120.76 ppm; 4.95 A): 5 out of 8 assignments used, quality = 0.92: QB ALA 61 + H ARG 63 OK 81 97 - 83 - 3.6/6842=34, 2.9/6840=24...(19) HG2 LYS 80 + H ARG 63 OK 29 99 - 29 - 6828/4.6=6, 3.0/6853=4...(9) HG2 LYS 26 + H ARG 63 OK 16 100 - 16 - 2.9/6853=2, 8497/4.6=2...(4) HG3 LYS 26 + H ARG 63 OK 16 100 - 16 - 2.9/6853=2, 8497/4.6=2...(4) QB ALA 48 + H ARG 63 OK 16 76 - 21 - 6828/4.6=3, 8427=3...(8) HG LEU 35 - H ARG 63 lone 7 90 - 8 - 8497/4.6=1 HG3 LYS 84 - H ARG 63 poor 7 60 - 11 - 8497/4.6=2, 4.9/7220=2...(5) HG2 LYS 84 - H ARG 63 poor 7 60 - 11 - 8497/4.6=2, 4.9/7220=2...(5) Peak 8491 from nnoeabs.peaks (2.53, 8.43, 120.76 ppm; 5.12 A): 5 out of 5 assignments used, quality = 0.87: HG3 GLU 64 + H ARG 63 OK 53 99 - 54 - 2132/4.6=23, 8503/4.0=8...(11) HG2 MET 59 + H ARG 63 OK 42 99 - 43 - 3.7/6838=23, 5.0/8370=7...(9) HG3 MET 76 + H ARG 63 OK 26 99 - 26 - 3.0/6846=4, 8469/4.6=4...(10) HG2 MET 27 + H ARG 63 OK 20 97 - 21 - 6874/4.6=7, 1899/6838=3...(7) HG3 MET 27 + H ARG 63 OK 19 95 - 20 - 6874/4.6=6, 1899/6838=3...(7) Peak 8496 from nnoeabs.peaks (1.58, 7.34, 116.80 ppm; 4.76 A): 5 out of 8 assignments used, quality = 0.80: HG2 ARG 65 + H GLU 64 OK 43 71 - 60 - 4.9/6875=24, 3.9/8498=16...(10) HG3 ARG 65 + H GLU 64 OK 41 68 - 60 - 4.9/6875=24, 3.9/8498=16...(10) HG3 LYS 21 + H GLU 64 OK 19 97 - 19 - 2.9/6866=4, 2.9/6864=3...(8) HB3 LEU 29 + H GLU 64 OK 17 96 - 17 - 1.8/6872=3, 3.0/6872=3...(8) HD2 LYS 80 + H GLU 64 OK 13 71 - 18 - 1.8/6867=5, 3.0/8497=4...(4) HB3 LEU 35 - H GLU 64 lone 6 100 - 6 - 3.0/8497=1 HD2 LYS 37 - H GLU 64 lone 3 99 - 3 - HD3 LYS 37 - H GLU 64 lone 2 60 - 3 - Peak 8497 from nnoeabs.peaks (1.40, 7.34, 116.80 ppm; 5.24 A): 7 out of 8 assignments used, quality = 0.94: QB ALA 61 + H GLU 64 OK 80 97 - 82 - 3.6/6860=26, 2.1/1978=22...(17) HG2 LYS 80 + H GLU 64 OK 27 99 - 27 - 3.0/6867=5, 8490/4.6=5...(7) HG2 LYS 84 + H GLU 64 OK 16 60 - 27 - 4.9/8508=7, 2.9/6872=4...(7) HG3 LYS 84 + H GLU 64 OK 16 60 - 27 - 4.9/8508=7, 2.9/6872=4...(7) HG2 LYS 26 + H GLU 64 OK 16 100 - 16 - 2.9/6867=3, 8490/4.6=3...(4) HG3 LYS 26 + H GLU 64 OK 16 100 - 16 - 2.9/6867=3, 8490/4.6=3...(4) QB ALA 48 + H GLU 64 OK 15 76 - 19 - 8490/4.6=3, 8421=2...(5) HG LEU 35 - H GLU 64 lone 9 90 - 9 - 3.0/8496=2, 8490/4.6=1 Peak 8498 from nnoeabs.peaks (3.86, 7.34, 116.80 ppm; 4.19 A): 3 out of 6 assignments used, quality = 0.79: HA ARG 65 + H GLU 64 OK 63 95 - 67 - 3.0/6875=32, 8511=20...(11) HA GLU 56 + H GLU 64 OK 27 76 - 35 - 3.0/6862=8, 3.0/6866=7...(11) HA3 GLY 58 + H GLU 64 OK 23 87 - 27 - 1889=4, 8359/4.6=4...(11) HA2 GLY 52 - H GLU 64 lone 6 89 - 6 - 3.0/8508=3 HA GLU 40 - H GLU 64 lone 5 93 - 6 - HA GLN 71 - H GLU 64 lone 4 60 - 6 - 6883/4.6=1 Peak 8508 from nnoeabs.peaks (8.21, 7.34, 116.80 ppm; 3.93 A): 3 out of 4 assignments used, quality = 0.73: H ARG 66 + H GLU 64 OK 59 97 - 62 - 4.7/6875=18, 3.6/8498=12...(18) H LYS 84 + H GLU 64 OK 21 83 - 26 - 8506/4.0=4, 8507/4.0=4...(10) H LEU 20 + H GLU 64 OK 14 100 - 14 - 6890/4.6=2, 8506/4.0=2...(4) H GLY 52 - H GLU 64 lone 8 83 - 9 - 6890/4.6=1, 8507/4.0=1...(4) Peak 8510 from nnoeabs.peaks (8.43, 8.10, 115.90 ppm; 4.34 A): 4 out of 4 assignments used, quality = 0.89: H ARG 63 + H ARG 65 OK 76 100 - 76 - 8486=28, 4.6/6875=23...(16) H ARG 31 + H ARG 65 OK 32 100 - 32 - 6862/4.6=5, 3.0/8530=4...(11) H GLU 56 + H ARG 65 OK 24 100 - 24 - 6862/4.6=6, 6736/4.4=2...(10) H ASP 85 + H ARG 65 OK 12 71 - 18 - 4.6/6890=5, 3.6/6878=3...(7) Peak 8514 from nnoeabs.peaks (7.36, 8.20, 118.00 ppm; 4.48 A): 3 out of 3 assignments used, quality = 0.83: HE ARG 66 + H ARG 66 OK 56 87 - 64 - 7.3=23, 8555/3.0=16...(10) H GLU 64 + H ARG 66 OK 48 68 - 70 - 4.6/6892=22, 8508=19...(18) H GLY 58 + H ARG 66 OK 28 100 - 28 - 8555/3.0=5, 3.0/6893=5...(11) Peak 8515 from nnoeabs.peaks (7.39, 7.38, 83.22 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * HE ARG 66 + HE ARG 66 OK 96 96 - 100 Peak 8518 from nnoeabs.peaks (4.01, 7.38, 83.22 ppm; 5.03 A): 5 out of 10 assignments used, quality = 0.87: HA ALA 61 + HE ARG 66 OK 59 100 - 60 - 9028/2.9=15, 2.1/8527=11...(11) HA THR 30 + HE ARG 66 OK 33 89 - 37 - 3.2/8649=12, ~8655=6...(10) HA ARG 63 + HE ARG 66 OK 26 97 - 27 - 2117/8997=3, 8542/7.3=3...(12) HD3 PRO 11 + HE ARG 66 OK 25 93 - 27 - 3.0/8523=4, 8544/5.0=4...(9) HA3 GLY 44 + HE ARG 66 OK 14 99 - 13 - 1539=2, 1.8/1535=2, 3.0/6574=1 HA PHE 74 - HE ARG 66 lone 10 96 - 10 - 8544/5.0=1, 8545/5.0=1 HA2 GLY 32 - HE ARG 66 lone 9 99 - 9 - 1539=1 HA ALA 48 - HE ARG 66 poor 8 73 - 11 - 2.1/8527=2, 8545/5.0=1...(5) HA ILE 33 - HE ARG 66 lone 7 89 - 8 - HA ALA 79 - HE ARG 66 lone 6 89 - 6 - Peak 8519 from nnoeabs.peaks (3.34, 7.38, 83.22 ppm; 3.46 A): 1 out of 5 assignments used, quality = 1.00: HD3 ARG 66 + HE ARG 66 OK 100 100 - 100 - 2.9=100 HB2 ASN 12 - HE ARG 66 OK 10 85 - 12 - 2227/5.0=2, 2218/5.0=2...(8) HB3 CYS 54 - HE ARG 66 lone 6 97 - 6 - HB2 HIS 23 - HE ARG 66 lone 2 73 - 3 - HB3 HIS 23 - HE ARG 66 lone 2 73 - 3 - Peak 8520 from nnoeabs.peaks (3.20, 7.38, 83.22 ppm; 3.86 A): 3 out of 10 assignments used, quality = 0.97: * HD2 ARG 66 + HE ARG 66 OK 90 90 - 100 - 2.9=100 HD2 ARG 31 + HE ARG 66 OK 45 96 - 47 - 8517=7, 2262/2.9=6...(18) HD3 ARG 31 + HE ARG 66 OK 39 83 - 47 - 8517=7, 2262/2.9=6...(18) HD3 ARG 65 - HE ARG 66 OK 13 89 - 15 - 8517=3, 2254/2.9=2 HD2 ARG 65 - HE ARG 66 poor 9 78 - 11 - 1.8/8517=3, ~2254=1...(4) HD3 ARG 63 - HE ARG 66 lone 8 92 - 9 - 5.1/8518=2 HD3 ARG 36 - HE ARG 66 lone 6 99 - 6 - HD3 ARG 25 - HE ARG 66 lone 2 81 - 3 - HD2 ARG 25 - HE ARG 66 lone 2 81 - 3 - HB2 HIS 3 - HE ARG 66 lone 2 65 - 3 - Peak 8521 from nnoeabs.peaks (2.52, 7.38, 83.22 ppm; 5.00 A): 4 out of 5 assignments used, quality = 0.84: HG3 GLU 64 + HE ARG 66 OK 71 100 - 72 - 3.0/8522=33, 3.0/8997=31...(8) HG2 MET 27 + HE ARG 66 OK 19 93 - 20 - 2115/8522=3, 2123/8997=3...(8) HG3 MET 27 + HE ARG 66 OK 18 90 - 20 - 2115/8522=3, ~7560=3...(8) HG3 MET 76 + HE ARG 66 OK 18 97 - 18 - 8549/3.9=3, 8549/3.9=3...(5) HG2 MET 59 - HE ARG 66 lone 9 98 - 9 - 5.0/6773=2, 7569=1 Peak 8522 from nnoeabs.peaks (2.39, 7.38, 83.22 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.70: HB2 GLU 64 + HE ARG 66 OK 70 100 - 71 - 8996=29, 1.8/8997=27...(12) HG3 GLU 72 - HE ARG 66 lone 10 99 - 10 - 2120/8997=2, 8548/3.9=1 HG2 GLN 83 - HE ARG 66 lone 4 99 - 4 - HG3 GLN 83 - HE ARG 66 lone 4 98 - 4 - Peak 8523 from nnoeabs.peaks (2.27, 7.38, 83.22 ppm; 5.70 A): 5 out of 6 assignments used, quality = 0.84: HG2 GLU 64 + HE ARG 66 OK 71 93 - 76 - 3.0/8522=37, 3.0/8997=36...(7) HB2 PRO 11 + HE ARG 66 OK 19 87 - 22 - 3.0/8518=5, 2.3/8525=3...(6) HG2 GLU 56 + HE ARG 66 OK 14 94 - 15 - 5.1/6740=2, 3.0/8524=2...(5) HB3 MET 42 + HE ARG 66 OK 12 98 - 12 - 7992=3, 2114/8522=2, 2122/8997=2 HG3 GLU 49 + HE ARG 66 OK 11 100 - 11 - 1618/5.0=1, 2114/8522=1 HG2 MET 42 - HE ARG 66 poor 8 78 - 10 - 2114/8522=2, 2122/8997=2 Peak 8524 from nnoeabs.peaks (1.85, 7.38, 83.22 ppm; 3.86 A): 3 out of 10 assignments used, quality = 0.88: HB3 GLU 64 + HE ARG 66 OK 69 98 - 71 - 8997=29, 1.8/8522=28...(12) HB3 ARG 66 + HE ARG 66 OK 54 83 - 65 - 5.0=46, 3.0/8555=8...(12) HB3 LYS 84 + HE ARG 66 OK 19 68 - 28 - 2259/2.9=3, 1.8/8554=3...(13) HB3 GLU 56 - HE ARG 66 lone 8 98 - 8 - 3.0/8523=2, 3.9/6740=1 HB2 LEU 29 - HE ARG 66 lone 6 100 - 5 - HB3 GLU 72 - HE ARG 66 lone 5 60 - 9 - 3.0/8522=3, 2419/8522=1 HG LEU 29 - HE ARG 66 lone 5 100 - 5 - HG2 ARG 63 - HE ARG 66 lone 5 60 - 8 - 3.9/8518=2, 3.0/8520=1 HB2 ARG 36 - HE ARG 66 lone 5 90 - 5 - HB2 HIS 4 - HE ARG 66 lone 2 76 - 2 - Peak 8525 from nnoeabs.peaks (1.78, 7.38, 83.22 ppm; 4.81 A): 3 out of 10 assignments used, quality = 0.99: HB2 ARG 66 + HE ARG 66 OK 93 99 - 94 - 5.0=89, 1.8/8524=15...(8) HB2 ARG 31 + HE ARG 66 OK 61 99 - 62 - 3.5/8520=8, 2258/2.9=7...(32) HB3 ARG 31 + HE ARG 66 OK 61 99 - 62 - 3.5/8520=8, 2258/2.9=7...(32) HB2 LYS 84 - HE ARG 66 OK 43 99 - 44 - 8554=6, 1.8/8524=5...(16) HB3 LYS 21 - HE ARG 66 OK 32 93 - 34 - ~8551=7, 2.9/8528=7...(11) HG2 PRO 11 - HE ARG 66 OK 23 100 - 23 - 2.3/8518=4, 2.3/8523=4...(9) QE MET 76 - HE ARG 66 OK 12 99 - 12 - 3.4/8521=4, 2258/2.9=1 HB3 GLU 49 - HE ARG 66 lone 8 100 - 8 - 3.0/8523=2 HG3 ARG 25 - HE ARG 66 lone 7 89 - 8 - HG2 ARG 25 - HE ARG 66 lone 7 83 - 8 - Peak 8526 from nnoeabs.peaks (1.62, 7.38, 83.22 ppm; 3.90 A): 2 out of 12 assignments used, quality = 1.00: HG2 ARG 66 + HE ARG 66 OK 100 100 - 100 - 3.9=100 HG3 ARG 66 + HE ARG 66 OK 99 99 - 100 - 3.9=100 HG3 ARG 31 - HE ARG 66 OK 43 100 - 44 - 3.0/8520=6, 3.0/8520=5...(16) HD2 LYS 21 - HE ARG 66 OK 24 100 - 24 - ~8551=4, 3.0/8528=4...(9) HD3 LYS 21 - HE ARG 66 OK 24 100 - 24 - ~8551=4, 3.0/8528=4...(9) HB3 MET 76 - HE ARG 66 OK 11 100 - 11 - 3.0/8521=3, 2260/2.9=1 HG LEU 20 - HE ARG 66 lone 7 100 - 7 - 2260/2.9=1 HB2 LYS 51 - HE ARG 66 lone 6 96 - 6 - ~1663=1 HD3 LYS 37 - HE ARG 66 lone 5 96 - 5 - 3.0/8528=1 HG12 ILE 38 - HE ARG 66 lone 4 100 - 4 - HG LEU 62 - HE ARG 66 lone 4 99 - 4 - HB3 LEU 29 - HE ARG 66 lone 3 60 - 5 - 1.8/8524=1 Peak 8527 from nnoeabs.peaks (1.40, 7.38, 83.22 ppm; 5.58 A): 7 out of 8 assignments used, quality = 0.85: QB ALA 61 + HE ARG 66 OK 56 97 - 58 - ~9028=15, 2.1/8518=13...(9) HG2 LYS 84 + HE ARG 66 OK 21 60 - 36 - 2.9/8554=6, 2.9/8524=5...(12) HG3 LYS 84 + HE ARG 66 OK 21 60 - 36 - 2.9/8554=6, 2.9/8524=5...(12) HG2 LYS 26 + HE ARG 66 OK 15 100 - 15 - 8999/5.0=3, 8998/5.0=3...(5) HG3 LYS 26 + HE ARG 66 OK 15 100 - 15 - 8999/5.0=3, 8998/5.0=3...(5) HG2 LYS 80 + HE ARG 66 OK 14 99 - 14 - 8540/7.3=3, 8999/5.0=2...(5) QB ALA 48 + HE ARG 66 OK 12 76 - 15 - 8999/5.0=2, 8998/5.0=2...(6) HG LEU 35 - HE ARG 66 lone 9 90 - 10 - 8999/5.0=1, 8550/3.9=1...(5) Peak 8528 from nnoeabs.peaks (1.27, 7.38, 83.22 ppm; 5.48 A): 3 out of 5 assignments used, quality = 0.81: QG2 THR 30 + HE ARG 66 OK 47 97 - 49 - 8649=20, 8655/2.9=13...(10) QG2 THR 70 + HE ARG 66 OK 43 99 - 44 - 8649=21, 8655/2.9=15...(7) HG2 LYS 21 + HE ARG 66 OK 36 83 - 44 - 8551/2.9=14, 8552/2.9=7...(11) HG2 LYS 37 - HE ARG 66 lone 9 99 - 9 - 8551/2.9=2 QG2 VAL 78 - HE ARG 66 lone 5 97 - 6 - Peak 8529 from nnoeabs.peaks (4.03, 8.10, 115.90 ppm; 4.14 A): 5 out of 10 assignments used, quality = 0.90: HA ARG 63 + H ARG 65 OK 68 100 - 69 - 3.6/6875=28, 8487=23...(13) HA ALA 61 + H ARG 65 OK 47 85 - 56 - 2.1/8425=14, 4.8/8465=12...(10) HA THR 30 + H ARG 65 OK 25 100 - 25 - 3.6/8510=6, 3.0/8530=4...(10) HD3 PRO 11 + H ARG 65 OK 13 100 - 13 - 2.3/6884=2, 8542/4.7=2...(4) HA PHE 74 + H ARG 65 OK 10 100 - 10 - ~7017=1 HA ALA 48 - H ARG 65 lone 8 99 - 8 - 2.1/8425=2 HA ILE 33 - H ARG 65 lone 7 100 - 7 - HA ALA 79 - H ARG 65 lone 7 100 - 6 - HA3 GLY 44 - H ARG 65 lone 6 78 - 7 - 4.7/8530=2, 2117/4.4=1 HA2 GLY 32 - H ARG 65 lone 5 98 - 5 - Peak 8530 from nnoeabs.peaks (4.14, 8.10, 115.90 ppm; 3.72 A): 6 out of 6 assignments used, quality = 0.84: HA LEU 62 + H ARG 65 OK 64 100 - 65 - 8465=24, 3.6/8486=13...(12) HA TYR 60 + H ARG 65 OK 21 100 - 21 - 8396/4.6=6, 8532/3.0=5...(6) HB THR 30 + H ARG 65 OK 15 85 - 18 - 4.7/8510=3, 3.0/8529=3...(7) HA ARG 31 + H ARG 65 OK 15 71 - 21 - 3.0/8510=5, 8465=3...(7) HA ASP 73 + H ARG 65 OK 11 85 - 13 - 8465=4, 8532/3.0=2...(4) HA PRO 43 + H ARG 65 OK 11 71 - 16 - 8532/3.0=4, 2.3/6885=2...(8) Peak 8536 from nnoeabs.peaks (0.88, 8.10, 115.90 ppm; 5.06 A): 5 out of 7 assignments used, quality = 0.92: QD1 LEU 62 + H ARG 65 OK 55 100 - 55 - 3.9/8465=22, 3.1/8538=13...(9) QD2 LEU 62 + H ARG 65 OK 47 87 - 54 - 3.9/8465=22, 3.1/8538=13...(8) QD1 LEU 41 + H ARG 65 OK 39 96 - 41 - 8537/3.0=8, 3.1/8538=6...(13) QD2 LEU 41 + H ARG 65 OK 33 92 - 36 - 8537/3.0=7, 3.1/8538=6...(12) QD1 ILE 19 + H ARG 65 OK 15 100 - 15 - 374/4.7=4, 8537/3.0=3 QD1 ILE 33 - H ARG 65 poor 9 76 - 12 - 8537/3.0=2, 4.2/8529=1, ~7726=1 QG1 VAL 78 - H ARG 65 poor 8 76 - 10 - 8537/3.0=1 Peak 8538 from nnoeabs.peaks (1.74, 8.10, 115.90 ppm; 4.67 A): 4 out of 6 assignments used, quality = 0.88: HB2 LEU 62 + H ARG 65 OK 57 100 - 57 - 3.0/8465=23, 4.6/8486=15...(11) HB3 LEU 62 + H ARG 65 OK 57 99 - 57 - 3.0/8465=23, 4.6/8486=15...(11) HB3 LEU 41 + H ARG 65 OK 27 100 - 27 - 3.1/8536=5, 3.1/8536=5...(8) HB2 LYS 84 + H ARG 65 OK 12 57 - 21 - 4.0/6890=6, 1.8/6880=4...(6) HB2 MET 76 - H ARG 65 lone 5 63 - 8 - 3.0/6882=2 HB ILE 22 - H ARG 65 lone 4 93 - 5 - Peak 8540 from nnoeabs.peaks (1.40, 8.20, 118.00 ppm; 4.44 A): 7 out of 7 assignments used, quality = 0.91: QB ALA 61 + H ARG 66 OK 67 99 - 68 - 8426=16, 2.1/8430=13...(15) HG2 LYS 80 + H ARG 66 OK 30 100 - 30 - 3.0/6895=3, 2664/4.8=3...(11) HB3 LEU 20 + H ARG 66 OK 22 60 - 37 - 1.8/387=7, 3.1/420=6...(13) HG2 LYS 26 + H ARG 66 OK 17 99 - 17 - 8999/4.0=2, 8998/4.0=2...(6) HG3 LYS 26 + H ARG 66 OK 17 99 - 17 - 8999/4.0=2, 8998/4.0=2...(6) QB ALA 48 + H ARG 66 OK 17 83 - 20 - 8426=3, 2.1/8542=2...(9) HG LEU 35 + H ARG 66 OK 14 85 - 16 - 8561/4.6=6, 3.0/6896=1...(4) Peak 8542 from nnoeabs.peaks (4.01, 8.20, 118.00 ppm; 4.13 A): 4 out of 10 assignments used, quality = 0.82: HA ALA 61 + H ARG 66 OK 56 100 - 57 - 8430=13, 2.1/8540=12...(14) HA ARG 63 + H ARG 66 OK 36 96 - 38 - 3.6/8508=16, 8487/4.7=12...(9) HD3 PRO 11 + H ARG 66 OK 23 92 - 25 - 2.3/6894=4, 2.3/6901=3...(12) HA THR 30 + H ARG 66 OK 18 87 - 21 - 3.0/8543=4, 3.6/6365=2...(10) HA ALA 48 - H ARG 66 poor 8 71 - 11 - 2.1/8540=3, 8545/4.0=1 HA PHE 74 - H ARG 66 lone 8 95 - 8 - 8544/4.0=1 HA3 GLY 44 - H ARG 66 lone 7 100 - 7 - 4.7/8543=2 HA ILE 33 - H ARG 66 lone 7 87 - 7 - HA2 GLY 32 - H ARG 66 lone 6 99 - 6 - HA ALA 79 - H ARG 66 lone 6 87 - 6 - Peak 8543 from nnoeabs.peaks (4.14, 8.20, 118.00 ppm; 3.84 A): 5 out of 6 assignments used, quality = 0.66: HA LEU 62 + H ARG 66 OK 40 100 - 41 - 8466=12, 8465/4.7=11...(6) HA ARG 31 + H ARG 66 OK 18 65 - 27 - 3.0/6901=4, 3.0/6901=4...(11) HA TYR 60 + H ARG 66 OK 13 100 - 13 - 8532/3.6=5, 8530/4.7=3...(4) HB THR 30 + H ARG 66 OK 12 81 - 15 - 3.0/8542=3, 8532/3.6=2...(6) HA PRO 43 + H ARG 66 OK 10 76 - 13 - 8532/3.6=3, 1496/4.3=2...(7) HA ASP 73 - H ARG 66 poor 9 81 - 11 - 8466=3, 8532/3.6=2, 8465/4.7=2 Peak 8561 from nnoeabs.peaks (1.40, 8.25, 117.57 ppm; 5.45 A): 6 out of 6 assignments used, quality = 0.95: HG LEU 35 + H VAL 67 OK 67 89 - 76 - 2.1/1114=16, 8562/3.0=16...(15) QB ALA 61 + H VAL 67 OK 58 98 - 59 - 9029=18, 8540/4.6=12...(9) HG2 LYS 80 + H VAL 67 OK 24 100 - 24 - 8596/4.6=6, 8540/4.6=5...(7) HG3 LYS 26 + H VAL 67 OK 23 100 - 23 - 8562/3.0=3, 8540/4.6=3...(8) HG2 LYS 26 + H VAL 67 OK 23 100 - 23 - 8562/3.0=3, 8540/4.6=3...(8) QB ALA 48 + H VAL 67 OK 16 78 - 20 - 9029=3, 8540/4.6=3...(8) Peak 8581 from nnoeabs.peaks (4.58, 7.50, 116.49 ppm; 4.04 A): 3 out of 3 assignments used, quality = 0.89: HA ARG 66 + H HIS 68 OK 65 100 - 66 - 3.6/6923=23, 3.0/8594=13...(11) HA MET 82 + H HIS 68 OK 45 100 - 45 - 2756=13, 3.0/7169=7...(10) HA ASN 12 + H HIS 68 OK 41 100 - 40 - 8571/4.3=6, 8569/4.5=5...(11) Peak 8582 from nnoeabs.peaks (4.03, 7.50, 116.49 ppm; 5.95 A): 7 out of 10 assignments used, quality = 0.92: HA PHE 74 + H HIS 68 OK 54 100 - 54 - 3.0/8583=21, 3.0/2464=6...(11) HA THR 30 + H HIS 68 OK 35 99 - 36 - 7674/6.0=11, 8586/4.0=7...(7) HA ALA 61 + H HIS 68 OK 30 93 - 33 - 2.1/8422=16, 8544/8594=2...(8) HD3 PRO 11 + H HIS 68 OK 26 100 - 26 - 2.3/8594=4, ~8600=4...(9) HA ALA 48 + H HIS 68 OK 21 95 - 22 - 8874=5, 2.1/8596=5...(5) HA ALA 79 + H HIS 68 OK 18 99 - 19 - 8874=5, 2615/7169=2...(4) HA ILE 33 + H HIS 68 OK 17 99 - 17 - 998/4.5=2, 3.0/6925=2...(6) HA ARG 63 - H HIS 68 lone 10 100 - 10 - 8589/6.0=1 HA2 GLY 32 - H HIS 68 lone 8 100 - 8 - HA3 GLY 44 - H HIS 68 lone 7 89 - 7 - Peak 8583 from nnoeabs.peaks (3.14, 7.50, 116.49 ppm; 5.12 A): 2 out of 2 assignments used, quality = 0.55: HB3 PHE 74 + H HIS 68 OK 33 97 - 34 - 3.0/8582=6, 1.8/2464=6...(10) HB2 ASP 73 + H HIS 68 OK 33 99 - 33 - 1.8/2452=7, ~2292=3...(11) Peak 8594 from nnoeabs.peaks (1.80, 7.50, 116.49 ppm; 4.12 A): 4 out of 12 assignments used, quality = 0.69: HB2 ARG 66 + H HIS 68 OK 56 93 - 61 - 4.6/6923=17, 8553=14...(7) HB3 LYS 21 + H HIS 68 OK 11 99 - 11 - 3.6/8595=2, 3.6/8595=2 HG2 PRO 11 + H HIS 68 OK 11 83 - 13 - 2.3/6925=3, ~8600=2...(4) HB2 LYS 84 + H HIS 68 OK 10 60 - 17 - 4.0/7203=4, 1.8/8556=3...(5) HB2 ARG 36 - H HIS 68 poor 10 60 - 16 - 3.9/6923=9, 1.8/6925=3 HB3 ARG 31 - H HIS 68 lone 5 90 - 6 - 6911/4.6=1 HB2 ARG 31 - H HIS 68 lone 5 90 - 6 - 6911/4.6=1 HG3 ARG 25 - H HIS 68 lone 4 100 - 4 - HG2 ARG 25 - H HIS 68 lone 4 100 - 4 - QE MET 76 - H HIS 68 lone 4 90 - 4 - HB3 GLU 49 - H HIS 68 lone 4 78 - 5 - HG2 ARG 63 - H HIS 68 lone 2 90 - 3 - Peak 8595 from nnoeabs.peaks (1.63, 7.50, 116.49 ppm; 4.49 A): 6 out of 11 assignments used, quality = 0.93: HG2 ARG 66 + H HIS 68 OK 60 100 - 60 - 4.8/6923=19, 3.0/8594=16...(7) HG3 ARG 66 + H HIS 68 OK 60 100 - 60 - 4.8/6923=19, 3.0/8594=16...(7) HG12 ILE 38 + H HIS 68 OK 29 99 - 29 - 2.1/6926=8, 3.1/7864=4...(8) HD3 LYS 21 + H HIS 68 OK 14 100 - 14 - 3.6/8594=3, 7466/4.3=2...(4) HD2 LYS 21 + H HIS 68 OK 14 100 - 14 - 3.6/8594=3, 7466/4.3=2...(4) HG LEU 20 + H HIS 68 OK 14 100 - 14 - 3.7/6924=3, 6913/4.6=2...(4) HG3 ARG 31 - H HIS 68 lone 8 99 - 8 - 2.9/8594=1, 2.9/8594=1 HB3 MET 76 - H HIS 68 lone 8 100 - 8 - 3.0/8882=1 HD3 LYS 37 - H HIS 68 lone 6 92 - 7 - HG LEU 62 - H HIS 68 lone 5 100 - 5 - HB2 LYS 51 - H HIS 68 lone 5 98 - 5 - Peak 8596 from nnoeabs.peaks (1.40, 7.50, 116.49 ppm; 4.80 A): 6 out of 6 assignments used, quality = 0.86: QB ALA 61 + H HIS 68 OK 49 98 - 50 - 8422=12, 9029/4.6=11...(13) HG LEU 35 + H HIS 68 OK 38 89 - 43 - 2.1/6926=11, 8562/3.6=11...(7) HG2 LYS 80 + H HIS 68 OK 31 100 - 31 - ~8632=5, 8605/4.7=5...(10) QB ALA 48 + H HIS 68 OK 15 78 - 19 - 2.1/8874=4, 8422=3...(6) HG3 LYS 26 + H HIS 68 OK 13 100 - 13 - 8561/4.6=2, 8562/3.6=2 HG2 LYS 26 + H HIS 68 OK 13 100 - 13 - 8561/4.6=2, 8562/3.6=2 Peak 8601 from nnoeabs.peaks (0.97, 7.50, 116.49 ppm; 5.25 A): 3 out of 6 assignments used, quality = 0.96: QG2 VAL 69 + H HIS 68 OK 77 99 - 78 - 8631/3.0=41, 2322/4.7=25...(11) QG1 VAL 69 + H HIS 68 OK 73 96 - 77 - ~8631=29, 4.0/6935=20...(13) QG1 VAL 81 + H HIS 68 OK 40 100 - 39 - 4.1/7169=8, 4.0/8885=6...(10) HG13 ILE 38 - H HIS 68 OK 28 73 - 38 - 2.1/6926=9, 1.8/8595=6...(10) QG2 VAL 81 - H HIS 68 OK 20 65 - 30 - 4.1/7169=8, 4.0/8885=6...(7) QG1 VAL 50 - H HIS 68 lone 6 68 - 9 - Peak 8605 from nnoeabs.peaks (1.40, 8.56, 123.59 ppm; 4.90 A): 3 out of 6 assignments used, quality = 0.94: QB ALA 61 + H VAL 69 OK 71 98 - 72 - 8428=21, 8429/4.6=19...(12) HG2 LYS 80 + H VAL 69 OK 54 100 - 54 - 8609/4.0=10, 8607/3.0=10...(15) HG LEU 35 + H VAL 69 OK 53 89 - 60 - 1091=12, 2.1/1107=12...(13) HG2 LYS 26 - H VAL 69 OK 21 100 - 21 - 8609/4.0=3, 8607/3.0=3...(8) HG3 LYS 26 - H VAL 69 OK 21 100 - 21 - 8609/4.0=3, 8607/3.0=3...(8) QB ALA 48 - H VAL 69 OK 21 78 - 27 - 8429/4.6=6, 8428=5...(7) Peak 8627 from nnoeabs.peaks (2.75, 8.56, 123.59 ppm; 4.68 A): 3 out of 3 assignments used, quality = 0.91: HB3 ASN 28 + H VAL 69 OK 80 100 - 80 - 7598/3.6=34, 7605=26...(10) HB2 PHE 74 + H VAL 69 OK 41 99 - 41 - ~8625=10, 8751/4.0=6...(10) HE3 LYS 21 + H VAL 69 OK 20 99 - 20 - 3.6/8629=4, 7454/3.0=3...(8) Peak 8628 from nnoeabs.peaks (3.02, 8.56, 123.59 ppm; 4.45 A): 3 out of 3 assignments used, quality = 0.86: HB2 ASN 28 + H VAL 69 OK 70 99 - 70 - 7597/3.6=21, 1.8/8627=21...(12) HB3 ASN 12 + H VAL 69 OK 43 100 - 43 - 7597/3.6=8, 89=8...(11) HB2 TYR 60 + H VAL 69 OK 19 100 - 19 - 8598/3.6=5, 8435/8428=2...(8) Peak 8629 from nnoeabs.peaks (1.27, 8.56, 123.59 ppm; 4.60 A): 5 out of 5 assignments used, quality = 0.91: QG2 THR 70 + H VAL 69 OK 62 98 - 64 - 2344/4.6=20, 2.1/9001=17...(10) QG2 THR 30 + H VAL 69 OK 48 97 - 50 - 4.0/7675=12, 7676=11...(11) QG2 VAL 78 + H VAL 69 OK 25 98 - 25 - 8848/4.6=4, 8848/4.6=4...(8) HG2 LYS 21 + H VAL 69 OK 23 81 - 28 - 8606/3.0=7, 3.6/8627=4...(9) HG2 LYS 37 + H VAL 69 OK 17 99 - 17 - 5.0/6459=4, 8606/3.0=2...(8) Peak 8630 from nnoeabs.peaks (2.08, 8.56, 123.59 ppm; 5.15 A): 7 out of 10 assignments used, quality = 0.81: QE MET 27 + H VAL 69 OK 56 89 - 64 - 7572=28, 7581/4.0=14...(16) HB2 MET 82 + H VAL 69 OK 18 97 - 18 - 4.7/6935=4, 8615/4.0=3...(5) HB3 GLU 13 + H VAL 69 OK 15 99 - 15 - 4.0/6038=6, 8608/4.0=2...(4) HB ILE 38 + H VAL 69 OK 12 63 - 19 - 8608/4.0=3, 7910/1099=2...(7) HB3 ARG 65 + H VAL 69 OK 12 85 - 14 - 4.3/8633=2, ~2312=2...(6) HB3 PRO 43 + H VAL 69 OK 12 100 - 11 - 8615/4.0=2, 8608/4.0=2...(5) HG3 GLU 13 + H VAL 69 OK 11 99 - 12 - 5.0/6038=5, 1.8/6942=1 HG2 PRO 43 - H VAL 69 lone 7 90 - 8 - 1.8/6942=1, ~2312=1, 1520/4.0=1 HB3 LYS 26 - H VAL 69 poor 7 60 - 12 - 2.9/8605=3, 2.9/8605=3, ~8607=2 HB2 GLU 72 - H VAL 69 lone 2 60 - 3 - Peak 8633 from nnoeabs.peaks (8.19, 8.56, 123.59 ppm; 4.25 A): 6 out of 8 assignments used, quality = 0.77: H THR 30 + H VAL 69 OK 51 97 - 53 - 7675=18, 3.6/9001=12...(12) H SER 24 + H VAL 69 OK 17 73 - 23 - 3.0/9001=9, 4.1/6941=3...(6) H LYS 84 + H VAL 69 OK 16 99 - 16 - 7203/4.7=4, 4.6/6935=3...(6) HE22 GLN 71 + H VAL 69 OK 13 93 - 13 - 8666/6413=1, 8707/4.0=1 H GLY 52 + H VAL 69 OK 12 99 - 12 - 8194/4.0=4, 8194/4.0=4 H VAL 53 + H VAL 69 OK 11 78 - 14 - 8202/4.0=4, 8202/4.0=3 H ARG 66 - H VAL 69 poor 9 92 - 10 - 4.3/8630=1, 8540/8428=1 H LEU 20 - H VAL 69 lone 6 81 - 7 - 6157/3.0=2 Peak 8634 from nnoeabs.peaks (7.25, 8.56, 123.59 ppm; 5.20 A): 3 out of 5 assignments used, quality = 0.91: HD22 ASN 28 + H VAL 69 OK 79 100 - 79 - 7600/3.6=34, 3.5/7605=20...(12) QE PHE 74 + H VAL 69 OK 44 90 - 48 - 8641/4.0=16, 8638/4.0=10...(10) H ILE 33 + H VAL 69 OK 29 99 - 29 - 4.0/7694=7, 4.7/6413=5...(10) HE ARG 16 - H VAL 69 lone 5 63 - 8 - 8641/4.0=2, 8638/4.0=2 HE ARG 63 - H VAL 69 lone 5 93 - 5 - Peak 8645 from nnoeabs.peaks (7.84, 9.72, 119.11 ppm; 4.30 A): 2 out of 3 assignments used, quality = 0.87: H ASP 73 + H THR 70 OK 76 98 - 78 - 8739=32, 4.0/8742=25...(10) H GLU 49 + H THR 70 OK 44 98 - 45 - 8739=17, 6969/4.6=7...(9) H SER 86 - H THR 70 lone 3 83 - 3 - Peak 8646 from nnoeabs.peaks (7.48, 9.72, 119.11 ppm; 5.29 A): 3 out of 4 assignments used, quality = 0.94: H PHE 74 + H THR 70 OK 90 100 - 90 - 8743=45, 4.4/8742=33...(10) H HIS 68 + H THR 70 OK 32 76 - 42 - 6935/4.6=10, 8601/4.3=7...(10) H LEU 41 + H THR 70 OK 15 99 - 15 - 8640/4.3=3, 2452/8742=2...(5) H GLN 83 - H THR 70 poor 8 60 - 13 - 8936/4.3=3, 6935/4.6=2 Peak 8650 from nnoeabs.peaks (4.97, 9.72, 119.11 ppm; 4.89 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8653 from nnoeabs.peaks (4.14, 9.72, 119.11 ppm; 5.22 A): 3 out of 5 assignments used, quality = 0.95: HA ASP 73 + H THR 70 OK 79 96 - 82 - 3.0/8742=41, 3.6/8743=29...(8) HB THR 30 + H THR 70 OK 66 96 - 69 - 9019/3.0=31, 7677/4.6=25...(11) HA LEU 62 + H THR 70 OK 31 100 - 31 - 4.9/8429=21, 8671/4.6=2...(6) HA TYR 60 - H THR 70 lone 9 99 - 9 - 2449/8742=2, 8671/4.6=2 HA ARG 31 - H THR 70 lone 7 87 - 8 - 8671/4.6=1 Peak 8654 from nnoeabs.peaks (3.13, 9.72, 119.11 ppm; 3.54 A): 2 out of 3 assignments used, quality = 0.80: HB2 ASP 73 + H THR 70 OK 66 100 - 66 - 1.8/8742=26, 8741=19...(10) HB3 PHE 74 + H THR 70 OK 42 100 - 42 - 8741=13, 3.8/8743=12...(8) HB3 HIS 3 - H THR 70 lone 1 57 - 1 - Peak 8657 from nnoeabs.peaks (1.39, 9.72, 119.11 ppm; 4.41 A): 6 out of 7 assignments used, quality = 0.88: QB ALA 61 + H THR 70 OK 62 100 - 62 - 8429=32, 8609/4.3=11...(8) HG2 LYS 80 + H THR 70 OK 37 100 - 37 - 8607/3.6=9, 8609/4.3=8...(8) QB ALA 48 + H THR 70 OK 30 92 - 33 - 8429=11, 3.7/8739=11...(7) HG2 LYS 26 + H THR 70 OK 11 97 - 11 - 8607/3.6=2, 8609/4.3=2...(5) HG3 LYS 26 + H THR 70 OK 11 97 - 11 - 8607/3.6=2, 8609/4.3=2...(5) HG LEU 35 + H THR 70 OK 11 73 - 15 - 1091/4.6=5, 5.2/6947=4...(5) HB3 LEU 20 - H THR 70 lone 5 73 - 7 - 8607/3.6=2, 8609/4.3=2 Peak 8658 from nnoeabs.peaks (2.90, 9.72, 119.11 ppm; 4.04 A): 6 out of 8 assignments used, quality = 0.94: HB3 ASP 73 + H THR 70 OK 82 99 - 82 - 8742=42, 1.8/8654=26...(12) HB2 HIS 68 + H THR 70 OK 32 98 - 32 - 2302/4.6=8, 8584/3.9=4...(9) HB3 HIS 68 + H THR 70 OK 31 97 - 32 - 2302/4.6=8, 8584/3.9=4...(9) HE2 LYS 80 + H THR 70 OK 18 99 - 19 - 3.8/8657=5, 5.2/2321=4...(7) HE3 LYS 80 + H THR 70 OK 13 87 - 15 - 3.8/8657=5, 5.2/2321=4...(5) HE2 LYS 21 + H THR 70 OK 10 95 - 11 - 3.6/6954=2, 514/4.0=2 HE3 LYS 37 - H THR 70 lone 8 100 - 7 - 3.9/6954=1 HB2 CYS 54 - H THR 70 lone 6 97 - 6 - Peak 8663 from nnoeabs.peaks (7.16, 9.12, 121.25 ppm; 6.01 A): 6 out of 6 assignments used, quality = 0.90: QD PHE 74 + H GLN 71 OK 69 92 - 75 - ~2359=24, ~2360=22...(13) HZ PHE 74 + H GLN 71 OK 29 93 - 31 - 8662/3.0=12, 7706/7701=5...(6) H ARG 25 + H GLN 71 OK 24 99 - 24 - 8662/3.0=6, 6259/6.7=2...(7) H LYS 37 + H GLN 71 OK 17 65 - 26 - 7850/6.7=15, 7836/6.7=5...(4) QD TYR 60 + H GLN 71 OK 16 99 - 16 - 8662/3.0=4, 3.7/8671=3...(5) HD2 HIS 23 + H GLN 71 OK 10 100 - 10 - 8662/3.0=2, 8243/5.0=1 Peak 8665 from nnoeabs.peaks (9.21, 6.51, 109.14 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.86: H ASN 34 + HE21 GLN 71 OK 86 99 - 86 - 7756=46, 8666/1.7=35...(6) Peak 8666 from nnoeabs.peaks (9.22, 8.18, 109.14 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.74: H ASN 34 + HE22 GLN 71 OK 74 92 - 81 - 7756/1.7=41, 9041/4.6=18...(10) Peak 8667 from nnoeabs.peaks (6.78, 6.51, 109.14 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.81: H ILE 38 + HE21 GLN 71 OK 81 93 - 86 - 7872=46, 5.0/7867=22...(9) HD21 ASN 12 - HE21 GLN 71 lone 2 60 - 3 - 8669/1.7=2 Peak 8668 from nnoeabs.peaks (7.20, 6.51, 109.14 ppm; 5.68 A): 2 out of 3 assignments used, quality = 0.91: H LYS 37 + HE21 GLN 71 OK 86 97 - 89 - 7850=48, 4.6/7872=34...(14) H ALA 61 + HE21 GLN 71 OK 31 99 - 32 - 7759/7760=5, 7758/7757=5...(10) HE ARG 16 - HE21 GLN 71 poor 7 65 - 11 - 4.8/6975=3, ~235=2...(4) Peak 8669 from nnoeabs.peaks (6.79, 8.18, 109.14 ppm; 5.41 A): 2 out of 4 assignments used, quality = 0.58: H ILE 38 + HE22 GLN 71 OK 52 71 - 74 - 8667/1.7=43, 5.0/8709=23...(8) HE21 GLN 83 + HE22 GLN 71 OK 12 83 - 14 - 3.5/6982=4, 3.5/2834=2...(6) HD2 HIS 68 - HE22 GLN 71 lone 7 76 - 9 - 3.9/8590=2, 3.9/8590=2 HD21 ASN 12 - HE22 GLN 71 lone 4 87 - 5 - 8667/1.7=1 Peak 8670 from nnoeabs.peaks (4.03, 9.12, 121.25 ppm; 5.82 A): 4 out of 11 assignments used, quality = 1.00: HA ILE 33 + H GLN 71 OK 95 100 - 95 - 7721/3.9=42, 4.2/7698=36...(18) HA PHE 74 + H GLN 71 OK 79 99 - 80 - ~2359=21, ~2360=19...(16) HA THR 30 + H GLN 71 OK 67 100 - 67 - 3.0/7677=40, 3.2/2348=15...(12) HD3 PRO 11 + H GLN 71 OK 52 100 - 53 - 3.0/2379=10, 8674/3.9=7...(12) HA ALA 48 - H GLN 71 OK 27 100 - 27 - 3.6/6969=15, 8673/3.0=2...(7) HA ALA 79 - H GLN 71 OK 22 100 - 22 - 8113/7701=3, 8674/3.9=2...(8) HA ALA 61 - H GLN 71 OK 18 78 - 22 - ~6807=4, ~1982=4...(7) HA2 GLY 32 - H GLN 71 OK 16 96 - 17 - 8674/3.9=4, 8672/3.9=2...(6) HA ARG 63 - H GLN 71 lone 9 99 - 10 - 916/7677=2 HB3 SER 24 - H GLN 71 poor 8 65 - 12 - 4.3/8663=4, 622/6.7=1 HA3 GLY 44 - H GLN 71 lone 4 71 - 6 - Peak 8671 from nnoeabs.peaks (4.14, 9.12, 121.25 ppm; 5.67 A): 4 out of 5 assignments used, quality = 0.94: HB THR 30 + H GLN 71 OK 81 96 - 85 - 7677=48, 9019/3.6=31...(12) HA ASP 73 + H GLN 71 OK 56 96 - 58 - 2.9/6969=22, 8653/4.6=12...(11) HA LEU 62 + H GLN 71 OK 18 100 - 18 - 8653/4.6=5, ~6822=3...(6) HA TYR 60 + H GLN 71 OK 13 99 - 13 - ~6789=4, 3.7/8663=3, 8653/4.6=1 HA ARG 31 - H GLN 71 poor 9 87 - 10 - 7725/7698=2, 7731/7701=1...(4) Peak 8676 from nnoeabs.peaks (1.12, 9.12, 121.25 ppm; 4.41 A): 3 out of 4 assignments used, quality = 0.94: HG12 ILE 33 + H GLN 71 OK 87 96 - 91 - 2.1/7701=33, 1.8/7698=32...(19) HG13 ILE 19 + H GLN 71 OK 36 85 - 43 - 7696=11, 2.1/8677=7...(11) HG3 ARG 16 + H GLN 71 OK 24 99 - 24 - 7293/3.9=6, 7696=5...(8) QG2 THR 55 - H GLN 71 poor 9 71 - 13 - 3.2/6961=3, 8291/5.0=2...(6) Peak 8677 from nnoeabs.peaks (0.90, 9.12, 121.25 ppm; 3.71 A): 4 out of 5 assignments used, quality = 0.95: QD1 ILE 33 + H GLN 71 OK 83 100 - 84 - 7701=31, 2.1/7698=20...(20) QG1 VAL 78 + H GLN 71 OK 43 100 - 43 - 8682/3.0=7, 2.1/6960=7...(15) QD1 ILE 19 + H GLN 71 OK 31 92 - 34 - 7701=7, 2.1/7696=7...(9) QD1 LEU 41 + H GLN 71 OK 18 99 - 18 - 8682/3.0=3, 2.1/8679=2...(7) QD1 LEU 62 - H GLN 71 lone 6 90 - 7 - 3.9/8671=1, 8682/3.0=1 Peak 8678 from nnoeabs.peaks (1.51, 9.12, 121.25 ppm; 5.00 A): 1 out of 3 assignments used, quality = 0.97: HG13 ILE 33 + H GLN 71 OK 97 100 - 97 - 7698=50, 2.1/7701=38...(23) QB ALA 15 - H GLN 71 OK 25 100 - 25 - 8680/3.0=5, 7274/5.0=5...(9) HG LEU 17 - H GLN 71 poor 9 85 - 11 - 8680/3.0=3, 1041/7701=2 Peak 8679 from nnoeabs.peaks (2.05, 9.12, 121.25 ppm; 5.10 A): 4 out of 12 assignments used, quality = 0.78: HB2 GLU 72 + H GLN 71 OK 65 100 - 65 - 4.0/6968=39, 4.6/6969=14...(10) HG LEU 41 + H GLN 71 OK 16 99 - 16 - 2.1/8677=5, ~8682=3...(4) HB3 ARG 65 + H GLN 71 OK 14 95 - 15 - 3.0/6961=3, 2158/3.0=3...(4) HB3 GLU 40 + H GLN 71 OK 13 99 - 13 - 6996/4.6=7 HB3 ARG 25 - H GLN 71 lone 6 95 - 7 - 4.0/8663=3 HG3 GLU 56 - H GLN 71 lone 6 99 - 6 - HB2 LYS 80 - H GLN 71 lone 4 100 - 4 - HG2 PRO 43 - H GLN 71 lone 4 90 - 5 - HB3 MET 27 - H GLN 71 lone 4 89 - 5 - HB3 LYS 26 - H GLN 71 lone 3 100 - 3 - HB3 PRO 43 - H GLN 71 lone 2 60 - 4 - HG3 GLU 13 - H GLN 71 lone 2 71 - 3 - Peak 8687 from nnoeabs.peaks (1.66, 6.51, 109.14 ppm; 3.54 A): 4 out of 10 assignments used, quality = 0.91: HB2 LYS 37 + HE21 GLN 71 OK 63 100 - 63 - 4.1/7872=15, 7847=13...(14) HB3 LYS 37 + HE21 GLN 71 OK 63 100 - 63 - 4.1/7872=15, 7847=13...(15) HD3 LYS 84 + HE21 GLN 71 OK 17 100 - 17 - 8689/1.7=3, 3.0/8694=2...(5) HD2 LYS 84 + HE21 GLN 71 OK 17 100 - 17 - 8689/1.7=3, 3.0/8694=2...(5) QB ALA 77 - HE21 GLN 71 OK 16 100 - 16 - 8815/3.5=4, 8689/1.7=3...(5) HD3 LYS 26 - HE21 GLN 71 OK 15 100 - 15 - 3.0/8694=2, 3.0/8694=2...(5) HD2 LYS 26 - HE21 GLN 71 OK 15 100 - 15 - 3.0/8694=2, 3.0/8694=2...(5) HB2 LYS 51 - HE21 GLN 71 OK 13 60 - 22 - 1.8/8710=5, 7847=3...(9) HG12 ILE 22 - HE21 GLN 71 lone 10 100 - 10 - 8987/7867=2, 8689/1.7=2...(4) HB2 LYS 26 - HE21 GLN 71 lone 4 73 - 5 - 5.0/8694=1, 5.0/8694=1 Peak 8688 from nnoeabs.peaks (1.59, 6.51, 109.14 ppm; 3.95 A): 5 out of 8 assignments used, quality = 0.95: HD2 LYS 37 + HE21 GLN 71 OK 58 100 - 58 - 8690/1.7=11, 5.7/7850=11...(11) HG12 ILE 38 + HE21 GLN 71 OK 52 68 - 76 - 2.1/7867=30, ~8709=17...(13) HD3 LYS 37 + HE21 GLN 71 OK 49 87 - 57 - 5.7/7850=11, 3.5/7847=11...(11) HB3 LEU 35 + HE21 GLN 71 OK 29 97 - 30 - 3.1/8705=7, 8690/1.7=6...(10) HB3 LEU 29 + HE21 GLN 71 OK 27 100 - 27 - 8690/1.7=8, 3.1/8704=3...(10) HG3 LYS 21 - HE21 GLN 71 OK 12 100 - 12 - 8690/1.7=3, 6490/7872=2...(5) HG LEU 20 - HE21 GLN 71 poor 7 63 - 11 - 7865=2, 1310/7872=2, 1316/7867=1 HG3 ARG 31 - HE21 GLN 71 lone 1 65 - 1 - Peak 8689 from nnoeabs.peaks (1.66, 8.18, 109.14 ppm; 3.69 A): 9 out of 11 assignments used, quality = 0.95: HB3 LYS 37 + HE22 GLN 71 OK 54 100 - 54 - 7847/1.7=13, ~7847=10...(14) HB2 LYS 37 + HE22 GLN 71 OK 53 99 - 54 - 7847/1.7=14, ~7847=10...(13) QB ALA 77 + HE22 GLN 71 OK 25 99 - 25 - 8815/3.5=4, 8687/1.7=3...(9) HD3 LYS 84 + HE22 GLN 71 OK 20 100 - 20 - 8687/1.7=3, 3.0/8692=3...(5) HD2 LYS 84 + HE22 GLN 71 OK 20 100 - 20 - 8687/1.7=3, 3.0/8692=3...(5) HD3 LYS 26 + HE22 GLN 71 OK 16 99 - 16 - 8687/1.7=2, 3.0/8692=2...(5) HB2 LYS 51 + HE22 GLN 71 OK 16 71 - 23 - ~8710=4, 7847/1.7=3...(9) HD2 LYS 26 + HE22 GLN 71 OK 16 99 - 16 - 8687/1.7=2, 3.0/8692=2...(5) HG12 ILE 22 + HE22 GLN 71 OK 11 100 - 11 - 8987/8709=2, 8687/1.7=2...(4) HB2 LYS 26 - HE22 GLN 71 lone 5 63 - 8 - 4.0/6274=2, 5.0/8692=1 HG LEU 62 - HE22 GLN 71 lone 2 60 - 3 - Peak 8690 from nnoeabs.peaks (1.59, 8.18, 109.14 ppm; 4.00 A): 5 out of 5 assignments used, quality = 0.85: HD2 LYS 37 + HE22 GLN 71 OK 47 100 - 48 - 8688/1.7=9, ~7846=9...(10) HD3 LYS 37 + HE22 GLN 71 OK 36 78 - 46 - 7846/1.7=8, ~7846=7...(10) HB3 LEU 29 + HE22 GLN 71 OK 34 100 - 34 - 885=7, 8688/1.7=4...(10) HB3 LEU 35 + HE22 GLN 71 OK 27 99 - 27 - 3.1/8709=5, 8688/1.7=5...(8) HG3 LYS 21 + HE22 GLN 71 OK 11 100 - 11 - 4.0/439=2, 8688/1.7=2 Peak 8691 from nnoeabs.peaks (2.58, 8.18, 109.14 ppm; 4.34 A): 2 out of 4 assignments used, quality = 0.85: HB3 ASN 34 + HE22 GLN 71 OK 75 97 - 78 - 7760/1.7=34, ~7757=28...(8) HG3 GLU 75 + HE22 GLN 71 OK 41 99 - 41 - 8693/1.7=11, 9008/3.5=10...(5) HG3 MET 59 - HE22 GLN 71 lone 7 90 - 8 - 8693/1.7=2, 6410/8666=1 HB2 ASP 85 - HE22 GLN 71 lone 2 57 - 3 - Peak 8692 from nnoeabs.peaks (2.99, 8.18, 109.14 ppm; 4.76 A): 5 out of 7 assignments used, quality = 0.94: HB2 ASN 34 + HE22 GLN 71 OK 84 97 - 87 - 7757/1.7=43, ~7760=31...(7) HE2 LYS 84 + HE22 GLN 71 OK 23 95 - 25 - 8694/1.7=5, ~8694=4...(7) HE3 LYS 84 + HE22 GLN 71 OK 22 90 - 25 - 8694/1.7=5, ~8694=4...(7) HE3 LYS 26 + HE22 GLN 71 OK 21 100 - 21 - 8694/1.7=5, ~8694=4...(7) HE2 LYS 26 + HE22 GLN 71 OK 21 99 - 21 - 8694/1.7=5, ~8694=4...(7) HB2 TYR 60 - HE22 GLN 71 lone 3 68 - 5 - 8694/1.7=1 HB3 ASN 12 - HE22 GLN 71 lone 3 71 - 4 - 3.5/8669=1 Peak 8693 from nnoeabs.peaks (2.58, 6.51, 109.14 ppm; 4.49 A): 2 out of 4 assignments used, quality = 0.92: HB3 ASN 34 + HE21 GLN 71 OK 86 99 - 87 - 7760=45, 1.8/7757=40...(10) HG3 GLU 75 + HE21 GLN 71 OK 43 97 - 44 - 8691/1.7=13, 9008/3.5=10...(6) HG3 MET 59 - HE21 GLN 71 lone 8 95 - 9 - 8691/1.7=2, 1054/7757=2 HB2 ASP 85 - HE21 GLN 71 lone 2 65 - 2 - Peak 8694 from nnoeabs.peaks (2.99, 6.51, 109.14 ppm; 4.30 A): 5 out of 7 assignments used, quality = 0.92: HB2 ASN 34 + HE21 GLN 71 OK 82 97 - 84 - 7757=46, 1.8/7760=35...(9) HE2 LYS 84 + HE21 GLN 71 OK 19 95 - 20 - 8692/1.7=4, ~8692=3...(7) HE3 LYS 26 + HE21 GLN 71 OK 18 100 - 18 - 8692/1.7=4, ~8692=3...(7) HE3 LYS 84 + HE21 GLN 71 OK 18 90 - 20 - 8692/1.7=4, ~8692=3...(7) HE2 LYS 26 + HE21 GLN 71 OK 18 99 - 18 - 8692/1.7=4, ~8692=3...(7) HB2 TYR 60 - HE21 GLN 71 lone 5 68 - 8 - 4.7/8668=4, 7859/7850=2 HB3 ASN 12 - HE21 GLN 71 lone 2 71 - 3 - Peak 8704 from nnoeabs.peaks (0.99, 6.51, 109.14 ppm; 4.71 A): 3 out of 6 assignments used, quality = 0.96: HG13 ILE 38 + HE21 GLN 71 OK 90 100 - 90 - 2.1/7867=41, 1.8/7865=29...(14) QG1 VAL 50 + HE21 GLN 71 OK 44 100 - 44 - 8161/3.5=8, 8707/1.7=6...(17) QD1 LEU 29 + HE21 GLN 71 OK 34 100 - 34 - 901/1.7=6, ~8690=6...(9) QG2 ILE 19 - HE21 GLN 71 OK 33 100 - 33 - 8707/1.7=5, 7387/3.5=4...(12) HG13 ILE 22 - HE21 GLN 71 OK 15 92 - 16 - 6498/7872=3, 1331/7867=2...(5) QG2 VAL 69 - HE21 GLN 71 poor 9 85 - 11 - 8617/5.4=2, 8707/1.7=2 Peak 8705 from nnoeabs.peaks (0.58, 6.51, 109.14 ppm; 3.85 A): 3 out of 3 assignments used, quality = 0.88: QD1 ILE 38 + HE21 GLN 71 OK 80 99 - 81 - 7867=35, 8709/1.7=24...(16) QD1 LEU 35 + HE21 GLN 71 OK 28 90 - 31 - 8709/1.7=6, ~7803=4...(11) QG1 VAL 67 + HE21 GLN 71 OK 17 97 - 17 - 8709/1.7=4, 8698/5.4=3...(7) Peak 8706 from nnoeabs.peaks (1.29, 8.18, 109.14 ppm; 5.25 A): 3 out of 5 assignments used, quality = 0.95: QG2 VAL 78 + HE22 GLN 71 OK 75 96 - 79 - 8860/8709=12...(27) HG2 LYS 37 + HE22 GLN 71 OK 67 93 - 72 - ~7847=14, ~7846=14...(14) QG2 THR 30 + HE22 GLN 71 OK 38 97 - 40 - 2.1/915=7, 920=5...(13) HD3 LYS 51 - HE22 GLN 71 OK 34 97 - 34 - ~8710=6, 3.9/1687=3...(14) HD2 LYS 51 - HE22 GLN 71 OK 33 97 - 34 - ~8710=6, 3.9/1687=3...(14) Peak 8707 from nnoeabs.peaks (0.99, 8.18, 109.14 ppm; 5.18 A): 3 out of 7 assignments used, quality = 0.98: HG13 ILE 38 + HE22 GLN 71 OK 93 100 - 93 - ~7867=36, 2.1/8709=34...(15) QG1 VAL 50 + HE22 GLN 71 OK 56 99 - 57 - 8161/3.5=10, 8704/1.7=9...(21) QD1 LEU 29 + HE22 GLN 71 OK 48 97 - 50 - 3.1/8690=9, 901=8...(11) QG2 ILE 19 - HE22 GLN 71 OK 41 97 - 42 - 3.2/8708=7, 8704/1.7=6...(12) QG1 VAL 81 - HE22 GLN 71 OK 23 71 - 32 - 8886=5, 2.1/8887=4...(12) QG2 VAL 69 - HE22 GLN 71 OK 18 96 - 19 - 8617/5.4=3, 4.0/8633=3...(4) HG13 ILE 22 - HE22 GLN 71 OK 15 78 - 19 - 8704/1.7=3, 1.8/8689=2...(6) Peak 8708 from nnoeabs.peaks (0.89, 8.18, 109.14 ppm; 5.24 A): 3 out of 7 assignments used, quality = 0.97: QD1 ILE 33 + HE22 GLN 71 OK 76 92 - 83 - 7729/4.6=21, 7701/6.7=15...(26) QG1 VAL 78 + HE22 GLN 71 OK 74 92 - 80 - 2.1/8706=12, 8850/3.5=11...(28) QD1 ILE 19 + HE22 GLN 71 OK 55 100 - 55 - 8699/4.6=6, 8682/5.4=5...(19) QD1 LEU 41 - HE22 GLN 71 OK 31 100 - 31 - 7984/3.5=5, 7897/8709=3...(11) QD2 LEU 41 - HE22 GLN 71 OK 13 76 - 17 - ~7984=4, 7897/8709=2...(6) QD1 LEU 62 - HE22 GLN 71 OK 13 100 - 13 - 8699/4.6=1, 8685/4.6=1 QD2 LEU 62 - HE22 GLN 71 lone 5 68 - 7 - Peak 8709 from nnoeabs.peaks (0.57, 8.18, 109.14 ppm; 3.84 A): 3 out of 3 assignments used, quality = 0.85: QD1 ILE 38 + HE22 GLN 71 OK 79 99 - 79 - 7867/1.7=31, 7870=17...(17) QD1 LEU 35 + HE22 GLN 71 OK 20 63 - 32 - 8705/1.7=8, 3.1/8690=5...(9) QG1 VAL 67 + HE22 GLN 71 OK 13 76 - 16 - 8705/1.7=5, 8698/5.4=2...(4) Peak 8710 from nnoeabs.peaks (1.32, 6.51, 109.14 ppm; 6.50 A): 3 out of 3 assignments used, quality = 0.65: HB3 LYS 51 + HE21 GLN 71 OK 39 100 - 39 - 1687/1.7=6, 1.8/7847=5...(14) HD2 LYS 51 + HE21 GLN 71 OK 24 85 - 29 - ~8706=6, 3.9/7847=5...(9) HD3 LYS 51 + HE21 GLN 71 OK 24 83 - 29 - ~8706=6, 3.9/7847=5...(9) Peak 8711 from nnoeabs.peaks (4.98, 8.51, 117.93 ppm; 5.03 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8714 from nnoeabs.peaks (1.27, 8.51, 117.93 ppm; 4.31 A): 4 out of 6 assignments used, quality = 0.90: QG2 THR 70 + H GLU 72 OK 72 97 - 74 - 8647=32, 4.0/6968=30...(10) QG2 THR 30 + H GLU 72 OK 35 99 - 35 - 8647=12, 2348/4.6=7...(10) QG2 VAL 78 + H GLU 72 OK 33 99 - 33 - 2.1/2387=8, 2.1/8717=8...(9) HG2 LYS 37 + H GLU 72 OK 18 100 - 18 - 1217/3.0=3, ~1228=2...(5) HG2 LYS 21 - H GLU 72 lone 3 76 - 4 - HD3 LYS 51 - H GLU 72 lone 2 60 - 3 - Peak 8717 from nnoeabs.peaks (0.92, 8.51, 117.93 ppm; 5.36 A): 4 out of 4 assignments used, quality = 0.90: QD1 ILE 33 + H GLU 72 OK 70 96 - 73 - 7701/4.6=27, 7729/4.7=22...(13) QG1 VAL 78 + H GLU 72 OK 48 96 - 50 - 2.1/2387=11, 8682/3.6=10...(11) QD1 LEU 41 + H GLU 72 OK 28 76 - 37 - 4.8/7001=8, 2.1/6996=4...(15) QG2 VAL 81 + H GLU 72 OK 11 83 - 13 - ~8889=2, 8643/4.6=1 Peak 8735 from nnoeabs.peaks (7.17, 7.83, 121.42 ppm; 5.39 A): 5 out of 12 assignments used, quality = 0.91: QD PHE 74 + H ASP 73 OK 61 83 - 73 - 4.5/7020=25, 4.5/7035=16...(12) QD TYR 60 + H ASP 73 OK 38 100 - 38 - 8738/4.0=11, 8736/2.9=9...(8) QD PHE 74 + H GLU 49 OK 31 76 - 41 - 4.5/7020=13, 4.5/7035=10...(12) HZ PHE 74 + H ASP 73 OK 31 85 - 36 - 8.1/7020=9, 5.8/7012=8...(11) H ARG 25 + H GLU 49 OK 21 91 - 23 - 6270/4.6=7, 4.6/6619=2...(7) H ARG 25 - H ASP 73 OK 19 97 - 20 - 8738/4.0=3, 8736/2.9=2...(5) HZ PHE 74 - H GLU 49 OK 18 78 - 22 - 8.1/7020=5, 5.8/7012=4...(7) H LYS 37 - H ASP 73 OK 14 78 - 18 - 8738/4.0=3, 8736/2.9=2...(6) H LYS 37 - H GLU 49 OK 12 72 - 16 - 5.0/8947=2, 6473/3.7=2...(6) QD TYR 60 - H GLU 49 lone 9 96 - 10 - 8738/2448=1 HD2 HIS 23 - H ASP 73 lone 8 97 - 8 - 8738/4.0=1, 8736/2.9=1 HD2 HIS 23 - H GLU 49 lone 4 92 - 5 - Peak 8739 from nnoeabs.peaks (9.72, 7.83, 121.42 ppm; 4.09 A): 2 out of 2 assignments used, quality = 0.84: H THR 70 + H ASP 73 OK 73 100 - 73 - 8645=26, 8742/4.0=23...(10) H THR 70 + H GLU 49 OK 40 96 - 41 - 8645=15, 4.6/6969=6...(9) Peak 8743 from nnoeabs.peaks (9.72, 7.48, 116.03 ppm; 5.46 A): 1 out of 1 assignment used, quality = 0.88: H THR 70 + H PHE 74 OK 88 100 - 88 - 8742/4.4=35, 8646=31...(10) Peak 8745 from nnoeabs.peaks (1.97, 7.48, 116.03 ppm; 5.86 A): 5 out of 16 assignments used, quality = 0.91: HB2 GLU 75 + H PHE 74 OK 54 100 - 54 - 4.0/7030=37, 4.1/7031=14...(5) HG2 GLU 75 + H PHE 74 OK 52 99 - 53 - 5.0/7030=32, 5.0/7031=13...(6) HB2 LYS 21 + H PHE 74 OK 29 98 - 30 - 4.0/7031=8, 4.8/7025=7...(10) HB ILE 19 + H PHE 74 OK 22 98 - 23 - 7045/4.7=4, 3.0/7377=4...(6) HG12 ILE 19 + H PHE 74 OK 22 97 - 23 - 2491/4.7=8, 4.0/7377=3...(5) HB2 LEU 20 - H PHE 74 OK 16 73 - 22 - 4.4/7031=7, ~7649=2...(6) HB3 ARG 63 - H PHE 74 OK 15 100 - 15 - 3.0/7024=2, ~2076=1...(4) HB2 ARG 63 - H PHE 74 OK 15 99 - 15 - 3.0/7024=2, ~2076=1...(4) HG3 PRO 11 - H PHE 74 OK 14 73 - 19 - 7047/4.7=3, 2.3/7024=3...(7) HB2 ARG 65 - H PHE 74 poor 10 81 - 12 - 3.0/7017=4, 1.8/1406=1 HB3 LYS 80 - H PHE 74 poor 9 63 - 14 - 2321/8743=2, 5.2/7023=1 HB2 GLU 13 - H PHE 74 lone 6 99 - 6 - HG2 GLU 13 - H PHE 74 lone 6 100 - 6 - HB2 GLU 14 - H PHE 74 lone 5 85 - 6 - HG3 PRO 43 - H PHE 74 lone 5 89 - 5 - HB3 HIS 4 - H PHE 74 lone 3 100 - 3 - Peak 8746 from nnoeabs.peaks (0.95, 7.48, 116.03 ppm; 4.44 A): 4 out of 4 assignments used, quality = 0.95: QG1 VAL 69 + H PHE 74 OK 75 100 - 75 - 8640=25, 4.3/8743=19...(13) QG2 VAL 69 + H PHE 74 OK 54 83 - 65 - 2.1/8640=20, 4.3/8743=19...(15) QG1 VAL 81 + H PHE 74 OK 33 99 - 33 - 2.1/8640=5, 8340/8748=4...(14) QG2 VAL 81 + H PHE 74 OK 32 92 - 34 - 8640=6, 8614/8748=6...(15) Peak 8747 from nnoeabs.peaks (0.57, 7.48, 116.03 ppm; 4.77 A): 3 out of 3 assignments used, quality = 0.92: QD1 ILE 38 + H PHE 74 OK 84 100 - 84 - 7904/3.8=23, 7871/4.7=23...(17) QG1 VAL 67 + H PHE 74 OK 38 89 - 42 - 8753/3.8=7, 2282=6...(15) QD1 LEU 35 + H PHE 74 OK 23 78 - 30 - 8753/3.8=7, 8777/4.7=5...(9) Peak 8748 from nnoeabs.peaks (0.43, 7.48, 116.03 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.86: QB ALA 57 + H PHE 74 OK 86 99 - 87 - 8354=34, 8733/4.4=26...(17) Peak 8770 from nnoeabs.peaks (7.17, 8.62, 119.55 ppm; 5.18 A): 5 out of 6 assignments used, quality = 0.92: QD PHE 74 + H GLU 75 OK 73 73 - 100 - 4.5=100 HZ PHE 74 + H GLU 75 OK 36 76 - 48 - 5.8/7039=16, 5.8/7040=15...(8) H LYS 37 + H GLU 75 OK 25 87 - 29 - 3.0/7034=7, 4.0/8787=4...(8) QD TYR 60 + H GLU 75 OK 22 100 - 22 - 8826/7073=3, 2457/3.6=2...(10) H ARG 25 + H GLU 75 OK 18 92 - 20 - 7868/7871=3, 2468/4.6=2...(7) HD2 HIS 23 - H GLU 75 lone 9 93 - 9 - 7868/7871=1, 2468/4.6=1 Peak 8776 from nnoeabs.peaks (0.89, 8.62, 119.55 ppm; 5.04 A): 3 out of 7 assignments used, quality = 0.96: QG1 VAL 78 + H GLU 75 OK 74 93 - 80 - ~8785=17, 2.1/2605=15...(19) QD1 ILE 19 + H GLU 75 OK 64 100 - 64 - 8778/3.0=11, 2.1/2491=10...(20) QD1 LEU 41 + H GLU 75 OK 55 100 - 55 - 7978/3.0=12, 7976/5.0=8...(15) QD1 ILE 33 - H GLU 75 OK 34 93 - 37 - 7706/4.5=9, 8778/3.0=4...(12) QD2 LEU 41 - H GLU 75 OK 32 73 - 44 - ~7978=8, 4.8/7037=7...(13) QD1 LEU 62 - H GLU 75 OK 17 99 - 17 - 3.9/8744=3, 8786/5.0=2...(5) QD2 LEU 62 - H GLU 75 poor 8 65 - 11 - 3.9/8744=3, ~8778=1...(4) Peak 8777 from nnoeabs.peaks (0.58, 8.62, 119.55 ppm; 3.97 A): 3 out of 3 assignments used, quality = 0.91: QD1 ILE 38 + H GLU 75 OK 85 100 - 85 - 7871=27, 8779/3.0=20...(21) QD1 LEU 35 + H GLU 75 OK 26 85 - 30 - 8779/3.0=6, 8753/4.6=4...(11) QG1 VAL 67 + H GLU 75 OK 25 93 - 26 - 8747/4.7=4, 8753/4.6=4...(8) Peak 8787 from nnoeabs.peaks (1.67, 8.62, 119.55 ppm; 5.44 A): 4 out of 10 assignments used, quality = 0.87: QB ALA 77 + H GLU 75 OK 62 100 - 62 - 2.9/7073=18, 2583=10...(16) HG12 ILE 22 + H GLU 75 OK 34 99 - 35 - 2462/3.6=5, ~7486=5...(10) HB3 LYS 37 + H GLU 75 OK 29 100 - 29 - 3.0/7034=7, 4.0/8770=4...(7) HB2 LYS 37 + H GLU 75 OK 29 100 - 29 - 3.0/7034=7, 4.0/8770=4...(7) HD3 LYS 84 - H GLU 75 lone 8 100 - 8 - HD2 LYS 84 - H GLU 75 lone 8 100 - 8 - HD3 LYS 26 - H GLU 75 lone 7 100 - 7 - HD2 LYS 26 - H GLU 75 lone 7 100 - 7 - HG3 ARG 63 - H GLU 75 lone 6 60 - 10 - 3.9/7038=1, 2462/3.6=1 HB2 LYS 26 - H GLU 75 lone 3 78 - 4 - Peak 8798 from nnoeabs.peaks (1.28, 8.00, 123.42 ppm; 4.83 A): 5 out of 6 assignments used, quality = 0.94: QG2 VAL 78 + H ALA 77 OK 76 100 - 76 - 4.0/7084=27, 8843=23...(13) HG2 LYS 37 + H ALA 77 OK 49 100 - 49 - 8809/2.9=10, ~8810=9...(15) QG2 THR 30 + H ALA 77 OK 39 100 - 39 - 3.2/2461=10, 2.1/7071=7...(7) HD3 LYS 51 + H ALA 77 OK 13 85 - 16 - 3.9/2547=3, 8809/2.9=3...(5) HD2 LYS 51 + H ALA 77 OK 13 83 - 15 - 3.9/2547=3, 8809/2.9=3...(5) QG2 THR 70 - H ALA 77 lone 7 81 - 9 - 7097/4.6=1, 8809/2.9=1 Peak 8799 from nnoeabs.peaks (1.10, 8.00, 123.42 ppm; 5.55 A): 2 out of 3 assignments used, quality = 0.95: QG1 VAL 53 + H ALA 77 OK 92 100 - 93 - 8807/2.9=32, 8252=28...(18) HG12 ILE 33 + H ALA 77 OK 34 92 - 37 - 2.1/8800=8, 4.6/7085=7...(8) HG13 ILE 19 - H ALA 77 OK 21 99 - 21 - 8830/4.6=5, 8807/2.9=4...(4) Peak 8800 from nnoeabs.peaks (0.92, 8.00, 123.42 ppm; 5.60 A): 4 out of 4 assignments used, quality = 0.93: QG1 VAL 78 + H ALA 77 OK 73 93 - 78 - 4.0/7084=32, 2.1/8843=25...(12) QG2 VAL 81 + H ALA 77 OK 49 87 - 57 - ~8806=11, 8806/2.9=11...(12) QD1 ILE 33 + H ALA 77 OK 38 93 - 40 - 2.1/8799=9, 5.0/7085=7...(11) QD1 LEU 41 + H ALA 77 OK 23 71 - 33 - 7096/4.6=5, 7974/8843=3...(13) Peak 8801 from nnoeabs.peaks (0.42, 8.00, 123.42 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.87: QB ALA 57 + H ALA 77 OK 87 100 - 87 - 8805/2.9=46, 8356=22...(20) Peak 8802 from nnoeabs.peaks (1.95, 8.00, 123.42 ppm; 5.48 A): 4 out of 14 assignments used, quality = 0.97: HB3 LYS 80 + H ALA 77 OK 74 100 - 75 - 2646/3.0=15, ~2634=14...(16) HB2 GLU 56 + H ALA 77 OK 56 71 - 79 - ~8829=14, ~8819=10...(19) HB VAL 81 + H ALA 77 OK 55 95 - 58 - ~8806=12, 2.1/8800=10...(12) HG3 PRO 43 + H ALA 77 OK 46 98 - 46 - 2.3/1515=9, ~8052=8...(11) HG2 GLU 75 - H ALA 77 OK 44 87 - 51 - 5.0/7075=21, 5.0/7073=14...(8) HG3 PRO 11 - H ALA 77 OK 41 100 - 41 - 2.3/7074=6, 2.3/7072=5...(14) HB2 GLU 75 - H ALA 77 OK 36 68 - 52 - 4.1/7075=25, 4.0/7073=16...(8) HB2 ARG 25 - H ALA 77 OK 34 68 - 50 - 3.0/7082=7, 4.0/8826=6...(15) HB VAL 69 - H ALA 77 OK 30 100 - 30 - ~8806=7, 2646/3.0=5...(8) QE MET 59 - H ALA 77 OK 30 97 - 31 - 3.4/7080=6, 4.9/1902=6...(7) HB3 ARG 36 - H ALA 77 OK 29 81 - 36 - 4.6/8826=5, ~8829=5...(10) QE MET 82 - H ALA 77 OK 14 76 - 19 - ~8815=3, 8812/2.9=2...(6) HB2 ARG 65 - H ALA 77 OK 11 100 - 11 - HG2 GLU 13 - H ALA 77 lone 6 78 - 7 - Peak 8826 from nnoeabs.peaks (7.17, 8.00, 123.42 ppm; 4.68 A): 2 out of 6 assignments used, quality = 0.94: QD TYR 60 + H ALA 77 OK 91 100 - 91 - 2.2/8827=44, ~8825=26...(15) H ARG 25 + H ALA 77 OK 37 90 - 41 - 8823/2.9=7, 2.9/7082=6...(13) H LYS 37 - H ALA 77 OK 33 89 - 37 - 8823/2.9=6, 5.0/8798=5...(14) QD PHE 74 - H ALA 77 OK 29 71 - 41 - 3.7/2461=12, 4.5/7073=12...(9) HZ PHE 74 - H ALA 77 OK 15 73 - 21 - 7.2/2461=5, 8823/2.9=3...(5) HD2 HIS 23 - H ALA 77 lone 8 92 - 9 - 9017/4.4=1, 8823/2.9=1 Peak 8827 from nnoeabs.peaks (6.60, 8.00, 123.42 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.83: QE TYR 60 + H ALA 77 OK 83 100 - 83 - 8825/3.0=32, 8822/2.9=29...(15) Peak 8830 from nnoeabs.peaks (1.12, 8.60, 118.91 ppm; 4.20 A): 4 out of 4 assignments used, quality = 0.86: QG1 VAL 53 + H VAL 78 OK 59 73 - 80 - 2.1/8249=24, 8251=21...(13) HG12 ILE 33 + H VAL 78 OK 37 100 - 37 - 8857/4.0=8, 2.1/7096=7...(11) HG13 ILE 19 + H VAL 78 OK 28 97 - 29 - 8857/4.0=5, 2.1/7096=5...(10) HG3 ARG 16 + H VAL 78 OK 27 93 - 29 - 3.0/8832=5, 3.0/7095=5...(8) Peak 8831 from nnoeabs.peaks (1.18, 8.60, 118.91 ppm; 4.88 A): 3 out of 3 assignments used, quality = 0.82: QG2 VAL 53 + H VAL 78 OK 74 83 - 89 - 8249=33, 2.1/8251=28...(17) QG2 THR 55 + H VAL 78 OK 16 65 - 25 - 8808/3.6=8, 2.1/7092=6...(6) HB2 LEU 17 + H VAL 78 OK 16 97 - 16 - 8808/3.6=5, 8834/3.0=3...(4) Peak 8832 from nnoeabs.peaks (1.47, 8.60, 118.91 ppm; 4.52 A): 5 out of 6 assignments used, quality = 0.91: QB ALA 79 + H VAL 78 OK 70 100 - 71 - 2.9/7098=30, 3.6/7117=19...(10) HB3 ARG 16 + H VAL 78 OK 35 92 - 38 - 3.0/8830=6, 1.8/7095=6...(12) HG3 LYS 80 + H VAL 78 OK 35 87 - 41 - 5.0/7117=15, 3.8/7090=11...(6) QB ALA 45 + H VAL 78 OK 20 99 - 20 - 8063/3.0=6, 8072/8251=3...(7) QB ALA 39 + H VAL 78 OK 14 60 - 23 - 3.6/8845=3, 8873=3...(8) HG LEU 17 - H VAL 78 poor 9 76 - 11 - 3.0/8831=4, 282/8249=2, ~8834=1 Peak 8833 from nnoeabs.peaks (1.95, 8.60, 118.91 ppm; 5.34 A): 6 out of 17 assignments used, quality = 0.99: HB3 LYS 80 + H VAL 78 OK 67 100 - 67 - 4.0/7117=24, 3.0/7090=16...(13) HG2 GLU 75 + H VAL 78 OK 58 92 - 63 - 4.1/2488=16, 5.0/7089=16...(11) HB VAL 81 + H VAL 78 OK 56 90 - 62 - 2730/3.0=17, 3.9/8845=12...(16) HG3 PRO 11 + H VAL 78 OK 52 100 - 52 - 8862/4.0=8, 2.3/7088=8...(17) HG3 PRO 43 + H VAL 78 OK 52 99 - 52 - 1530/3.0=11, 2.3/7094=10...(13) HB2 GLU 75 + H VAL 78 OK 46 76 - 61 - 3.0/2488=19, 4.1/7089=19...(11) QE MET 82 - H VAL 78 OK 31 68 - 45 - 8919/3.0=10, 8915/4.0=10...(10) HB VAL 69 - H VAL 78 OK 21 99 - 22 - 2646/3.6=5, 2647/7117=3...(8) HB2 GLU 56 - H VAL 78 OK 21 63 - 34 - 4.4/8845=8, 2578/3.6=7...(10) QE MET 59 - H VAL 78 OK 14 95 - 15 - 8378/8249=3, 8802/4.6=2 HB3 ARG 36 - H VAL 78 OK 13 73 - 17 - 2578/3.6=3, 3.0/7088=2...(4) HB2 ARG 25 - H VAL 78 OK 10 60 - 17 - 3.0/7092=3, 2578/3.6=3...(4) HB2 ARG 65 - H VAL 78 lone 10 100 - 10 - HB3 ARG 63 - H VAL 78 poor 7 63 - 11 - 4.7/7098=3, 3.0/7087=2...(4) HG2 GLU 13 - H VAL 78 lone 7 85 - 8 - 8864/4.6=2 HB2 ARG 63 - H VAL 78 poor 7 60 - 11 - 4.7/7098=3, 3.0/7087=2...(4) HB3 HIS 4 - H VAL 78 lone 2 65 - 2 - Peak 8845 from nnoeabs.peaks (8.37, 8.60, 118.91 ppm; 5.78 A): 3 out of 4 assignments used, quality = 0.94: H VAL 81 + H VAL 78 OK 79 97 - 82 - 4.6/7117=25, 7135/3.0=19...(16) H ALA 57 + H VAL 78 OK 60 98 - 61 - 8820/3.6=21, 8344/3.6=16...(10) H GLU 40 + H VAL 78 OK 31 81 - 38 - 7113/4.6=7, 2590/3.0=5...(11) H LEU 29 - H VAL 78 poor 9 73 - 12 - 8841/4.0=5, 8820/3.6=1 Peak 8863 from nnoeabs.peaks (1.68, 7.29, 119.63 ppm; 5.05 A): 6 out of 12 assignments used, quality = 0.95: QB ALA 77 + H ALA 79 OK 71 92 - 78 - 3.6/7098=31, 2.9/7085=23...(13) HD3 LYS 80 + H ALA 79 OK 55 90 - 61 - 6.0/7112=22, 4.6/7102=18...(17) HG3 ARG 63 + H ALA 79 OK 32 95 - 34 - 1.8/8993=6, 3.0/8995=4...(11) HB2 LYS 37 + H ALA 79 OK 16 92 - 18 - 3.0/7109=5, 7093/4.6=3...(5) HB3 LYS 37 + H ALA 79 OK 15 87 - 17 - 3.0/7109=5, 7093/4.6=3...(4) HB2 LYS 26 + H ALA 79 OK 12 99 - 12 - 7128/4.5=4, 2630/7102=1 HG2 ARG 31 - H ALA 79 lone 7 73 - 10 - 7128/4.5=1 HG12 ILE 22 - H ALA 79 lone 6 78 - 7 - 7093/4.6=1 HD2 LYS 26 - H ALA 79 lone 5 92 - 5 - HD3 LYS 26 - H ALA 79 lone 4 90 - 5 - HD2 LYS 84 - H ALA 79 lone 4 85 - 5 - HD3 LYS 84 - H ALA 79 lone 4 83 - 5 - Peak 8864 from nnoeabs.peaks (1.95, 7.29, 119.63 ppm; 5.03 A): 3 out of 18 assignments used, quality = 0.96: HB3 LYS 80 + H ALA 79 OK 82 98 - 83 - 4.0/7112=35, 3.0/7102=24...(22) HG3 PRO 11 + H ALA 79 OK 64 100 - 65 - 2.3/7101=8, 2.3/7107=8...(24) HB VAL 81 + H ALA 79 OK 46 83 - 55 - 3.9/7113=16, 2730/3.6=13...(13) HG2 GLU 75 - H ALA 79 OK 45 97 - 46 - 4.1/8769=15, 5.0/7105=9...(8) HG3 PRO 43 - H ALA 79 OK 40 100 - 40 - 1530/3.6=9, 2.3/7106=9...(12) HB2 GLU 75 - H ALA 79 OK 37 85 - 44 - 3.0/8769=17, 4.0/7105=11...(10) HG2 GLU 13 - H ALA 79 OK 27 92 - 30 - 7261/2.9=4, 3.0/8865=4...(9) HB3 ARG 63 - H ALA 79 OK 24 73 - 33 - 3.0/8993=6, 3.0/8863=5...(13) HB2 ARG 63 - H ALA 79 OK 23 71 - 33 - 3.0/8993=6, 3.0/8863=5...(13) HB2 GLU 13 - H ALA 79 OK 22 68 - 32 - 1.8/8865=4, ~2616=3...(13) HB VAL 69 - H ALA 79 OK 21 97 - 21 - 2647/4.5=7, 8884=2...(6) HB ILE 19 - H ALA 79 OK 13 63 - 21 - 3.2/7108=4, 3.0/7101=3...(7) HB2 ARG 65 - H ALA 79 OK 12 100 - 12 - 7124/4.5=2 HG12 ILE 19 - H ALA 79 OK 11 60 - 19 - 2.1/7108=5, 4.0/7101=3...(7) HB3 ARG 36 - H ALA 79 poor 8 63 - 13 - 3.0/7101=2, 7124/4.5=1 QE MET 59 - H ALA 79 lone 8 89 - 9 - HB2 LYS 21 - H ALA 79 lone 3 63 - 5 - HB3 HIS 4 - H ALA 79 lone 2 76 - 2 - Peak 8865 from nnoeabs.peaks (2.08, 7.29, 119.63 ppm; 5.89 A): 6 out of 10 assignments used, quality = 0.94: HB3 PRO 43 + H ALA 79 OK 47 99 - 48 - 1514/3.6=11, 3.0/7106=9...(13) HB2 MET 82 + H ALA 79 OK 44 99 - 45 - 8910/4.3=10, ~2766=9...(8) HB3 GLU 13 + H ALA 79 OK 40 100 - 40 - 2616/3.0=5, 1.8/8994=4...(16) HG3 GLU 13 + H ALA 79 OK 34 97 - 36 - 7260/2.9=6, ~7261=4...(14) HB3 GLU 75 + H ALA 79 OK 29 57 - 52 - 3.0/8769=23, 4.0/7105=13...(11) HG2 PRO 43 + H ALA 79 OK 29 83 - 35 - 2.3/7106=10, 1522/3.6=9...(10) HB2 LEU 41 - H ALA 79 OK 22 60 - 37 - 7969/4.3=8, 3.1/7108=8...(9) HB ILE 38 - H ALA 79 OK 16 73 - 21 - 8855/4.3=7, ~7915=2...(6) QE MET 27 - H ALA 79 OK 11 95 - 12 - 7557/3.0=2, 8855/4.3=1 HB3 ARG 65 - H ALA 79 lone 7 76 - 10 - 1.8/8864=1 Peak 8875 from nnoeabs.peaks (0.95, 7.69, 116.91 ppm; 4.28 A): 3 out of 4 assignments used, quality = 0.95: QG1 VAL 81 + H LYS 80 OK 71 97 - 73 - 4.0/7138=25, 4.1/7132=18...(14) QG2 VAL 81 + H LYS 80 OK 67 96 - 71 - 4.0/7138=25, 4.1/7132=18...(14) QG1 VAL 69 + H LYS 80 OK 43 100 - 43 - 2.1/2647=9, 8877/4.0=6...(11) QG2 VAL 69 - H LYS 80 OK 30 76 - 39 - 2.1/2647=9, 2.1/8907=6...(9) Peak 8879 from nnoeabs.peaks (3.74, 7.69, 116.91 ppm; 5.26 A): 4 out of 7 assignments used, quality = 0.93: HA VAL 81 + H LYS 80 OK 80 99 - 81 - 3.0/7138=40, 3.6/7132=28...(12) HA GLU 75 + H LYS 80 OK 31 92 - 34 - 8769/4.5=14, 3.0/7117=9...(7) HA ARG 36 + H LYS 80 OK 29 100 - 29 - 1125/5.0=5, 7148/4.6=4...(11) HA ALA 57 + H LYS 80 OK 26 89 - 30 - 3.0/7132=9, 1871/4.6=6...(9) HD2 PRO 11 - H LYS 80 OK 19 68 - 28 - 7101/4.5=5, 1.8/7120=4...(11) HA ILE 19 - H LYS 80 OK 16 100 - 16 - 7148/4.6=3, 7101/4.5=2...(5) HA LEU 35 - H LYS 80 OK 14 96 - 14 - 1069/5.0=2, 7148/4.6=2...(5) Peak 8885 from nnoeabs.peaks (7.51, 8.38, 118.75 ppm; 5.21 A): 3 out of 3 assignments used, quality = 0.86: H GLN 83 + H VAL 81 OK 68 100 - 68 - 7171/4.7=27, 8927/3.6=17...(7) H LEU 41 + H VAL 81 OK 40 65 - 60 - 6537=9, 4.6/1359=9...(16) H HIS 68 + H VAL 81 OK 28 97 - 29 - 7169/4.7=7, 8882/3.6=6...(5) Peak 8896 from nnoeabs.peaks (1.16, 8.38, 118.75 ppm; 4.59 A): 3 out of 4 assignments used, quality = 0.90: QG2 VAL 53 + H VAL 81 OK 75 100 - 75 - 8901/4.0=20, 8248=20...(13) QG2 THR 55 + H VAL 81 OK 39 97 - 40 - 2.1/7134=7, 8901/4.0=7...(10) HB2 LEU 17 + H VAL 81 OK 34 99 - 34 - 8901/4.0=7, 8905/4.0=5...(10) HG3 ARG 16 - H VAL 81 poor 7 60 - 12 - 3.0/7143=3, 8902/3.9=3 Peak 8908 from nnoeabs.peaks (1.17, 8.34, 114.84 ppm; 5.36 A): 3 out of 3 assignments used, quality = 0.82: QG2 VAL 53 + H MET 82 OK 65 90 - 72 - 8901/4.1=24, 8215/4.1=19...(16) HB2 LEU 17 + H MET 82 OK 31 99 - 31 - 8901/4.1=8, 8896/4.7=6...(7) QG2 THR 55 + H MET 82 OK 27 76 - 36 - 8901/4.1=8, 8896/4.7=7...(7) Peak 8909 from nnoeabs.peaks (1.47, 8.34, 114.84 ppm; 5.06 A): 5 out of 5 assignments used, quality = 0.90: QB ALA 79 + H MET 82 OK 58 100 - 58 - 3.6/7132=27, 2.1/2615=24...(10) QB ALA 45 + H MET 82 OK 49 98 - 50 - 8073/4.1=14, 8914/6.0=11...(16) HG3 LYS 80 + H MET 82 OK 32 81 - 40 - 5.0/7132=20, 8898/4.1=7...(8) HB3 ARG 16 + H MET 82 OK 21 87 - 24 - 8898/4.1=3, 8914/6.0=3...(10) HG LEU 17 + H MET 82 OK 10 83 - 12 - 3.0/8908=8, 282/8908=2 Peak 8927 from nnoeabs.peaks (4.08, 7.50, 119.07 ppm; 4.55 A): 3 out of 4 assignments used, quality = 0.60: HA LYS 80 + H GLN 83 OK 41 93 - 44 - 8882=16, 3.6/8885=12...(10) HA MET 76 + H GLN 83 OK 24 100 - 24 - 8882=8, 8930/4.0=4...(5) HB3 SER 24 + H GLN 83 OK 10 90 - 11 - 8930/4.0=2, 8930/4.0=2...(4) HA3 GLY 47 - H GLN 83 lone 9 93 - 10 - 8930/4.0=2, 8930/4.0=2...(5) Peak 8928 from nnoeabs.peaks (3.74, 7.50, 119.07 ppm; 5.11 A): 6 out of 7 assignments used, quality = 0.86: HA VAL 81 + H GLN 83 OK 67 100 - 68 - 3.6/7171=32, 3.0/8885=17...(7) HA ILE 19 + H GLN 83 OK 21 100 - 21 - 7377=5, ~6137=4...(5) HA GLU 75 + H GLN 83 OK 16 97 - 17 - 7159/4.6=3, 2484/4.7=2...(5) HA ALA 57 + H GLN 83 OK 14 81 - 17 - 3.0/7171=5, 7159/4.6=4...(5) HA ARG 36 + H GLN 83 OK 13 99 - 13 - 7159/4.6=3, 1115/6921=1 HA LEU 35 + H GLN 83 OK 12 90 - 13 - 1072/6921=1, 7159/4.6=1...(4) HD2 PRO 11 - H GLN 83 poor 8 78 - 10 - 7159/4.6=3 Peak 8935 from nnoeabs.peaks (1.45, 7.50, 119.07 ppm; 4.98 A): 7 out of 8 assignments used, quality = 0.94: HG3 LYS 84 + H GLN 83 OK 36 92 - 39 - 4.9/7203=20, 8937/3.0=6...(5) HG2 LYS 84 + H GLN 83 OK 36 92 - 39 - 4.9/7203=20, 8937/3.0=6...(5) QB ALA 39 + H GLN 83 OK 35 99 - 35 - 7921=7, 2.1/7917=5...(12) HB3 ARG 16 + H GLN 83 OK 35 99 - 35 - 8937/3.0=9, 210/4.0=4...(12) QB ALA 79 + H GLN 83 OK 31 78 - 41 - 4.5/8927=14, 2.1/8874=9...(12) HG3 LYS 80 + H GLN 83 OK 31 100 - 31 - 3.8/8927=16, 3.0/7177=3...(7) QB ALA 45 + H GLN 83 OK 26 90 - 29 - 8937/3.0=4, 8068/4.0=3...(11) HG LEU 35 - H GLN 83 lone 5 63 - 8 - 4.3/8928=2 Peak 8936 from nnoeabs.peaks (0.95, 7.50, 119.07 ppm; 4.72 A): 4 out of 4 assignments used, quality = 0.89: QG1 VAL 81 + H GLN 83 OK 65 96 - 68 - 4.1/7171=26, 8890/3.6=22...(10) QG2 VAL 81 + H GLN 83 OK 55 97 - 56 - 4.1/7171=26, 3.2/8928=13...(7) QG1 VAL 69 + H GLN 83 OK 21 100 - 21 - 4.0/6935=4, 7162/4.6=3...(6) QG2 VAL 69 + H GLN 83 OK 13 71 - 18 - 4.0/6935=4, 7161/4.6=3...(6) Peak 8947 from nnoeabs.peaks (1.27, 7.83, 121.42 ppm; 4.29 A): 8 out of 12 assignments used, quality = 0.92: QG2 THR 70 + H ASP 73 OK 51 97 - 53 - 4.0/8739=17, 8647/4.6=15...(10) QG2 THR 30 + H ASP 73 OK 36 99 - 36 - 8648=8, 8647/4.6=6...(13) QG2 THR 70 + H GLU 49 OK 28 91 - 30 - 4.0/8739=9, 4.0/6969=8...(4) QG2 VAL 78 + H ASP 73 OK 24 99 - 25 - 8844/4.7=5, 8714/4.6=4...(8) HG2 LYS 37 + H GLU 49 OK 18 95 - 19 - ~8122=3, 1217/2.9=3...(5) QG2 THR 30 + H GLU 49 OK 17 94 - 18 - 8648=4, 2.1/7011=2...(7) HG2 LYS 37 + H ASP 73 OK 16 100 - 16 - 1217/3.6=3, 8714/4.6=2...(4) QG2 VAL 78 + H GLU 49 OK 15 94 - 16 - 8849/3.7=2, 4.0/7015=2...(6) HD3 LYS 51 - H GLU 49 poor 7 54 - 13 - 6.2/6620=7, 1.8/8180=2, 8180=1 HG2 LYS 21 - H ASP 73 lone 5 76 - 7 - 8726/4.0=1 HD3 LYS 51 - H ASP 73 lone 5 60 - 8 - 6.2/6642=4 HG2 LYS 21 - H GLU 49 lone 4 69 - 5 - Peak 8950 from nnoeabs.peaks (7.33, 7.33, 82.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 36 + HE ARG 36 OK 100 100 - 100 Peak 8953 from nnoeabs.peaks (3.21, 7.33, 82.80 ppm; 4.88 A): 4 out of 9 assignments used, quality = 1.00: * HD3 ARG 36 + HE ARG 36 OK 100 100 - 100 - 2.9=100 HD2 ARG 65 + HE ARG 36 OK 66 95 - 70 - 5.2/8511=8, 1169/2.9=7...(31) HD3 ARG 63 + HE ARG 36 OK 52 73 - 70 - 1.8/8954=15, 3.0/2074=10...(23) HD3 ARG 65 + HE ARG 36 OK 47 68 - 69 - 5.2/8511=8, 1169/2.9=6...(31) HD2 ARG 25 - HE ARG 36 poor 10 96 - 10 - HD3 ARG 25 - HE ARG 36 poor 10 96 - 10 - HD2 ARG 31 - HE ARG 36 poor 9 81 - 11 - HD3 ARG 31 - HE ARG 36 poor 7 60 - 11 - HD2 ARG 66 - HE ARG 36 lone 6 71 - 9 - Peak 8954 from nnoeabs.peaks (3.07, 7.33, 82.80 ppm; 4.57 A): 2 out of 3 assignments used, quality = 1.00: * HD2 ARG 36 + HE ARG 36 OK 99 99 - 100 - 2.9=100 HD2 ARG 63 + HE ARG 36 OK 59 89 - 67 - 3.0/2074=9, 1177/2.9=8...(23) HB3 TYR 60 - HE ARG 36 poor 9 57 - 16 - ~1179=3, ~1170=3...(4) Peak 8955 from nnoeabs.peaks (1.84, 7.33, 82.80 ppm; 5.26 A): 4 out of 6 assignments used, quality = 1.00: HB2 ARG 36 + HE ARG 36 OK 99 99 - 100 - 4.8=100 HG2 ARG 63 + HE ARG 36 OK 67 85 - 79 - 3.0/8954=14, 2074=12...(25) HB3 GLU 56 + HE ARG 36 OK 54 100 - 54 - 1132/2.9=10, 1173/2.9=9...(12) HB3 GLU 64 + HE ARG 36 OK 47 85 - 55 - 1.8/2110=12, 4.4/6877=11...(9) HG LEU 29 - HE ARG 36 OK 17 98 - 17 - 1117/5.9=2, 1173/2.9=2...(7) HB2 LEU 29 - HE ARG 36 OK 16 97 - 16 - 1117/5.9=2, 1173/2.9=2...(7) Peak 8956 from nnoeabs.peaks (1.53, 7.33, 82.80 ppm; 5.22 A): 4 out of 7 assignments used, quality = 1.00: HG2 ARG 36 + HE ARG 36 OK 99 99 - 100 - 3.8=100 HG3 ARG 36 + HE ARG 36 OK 99 99 - 100 - 3.8=100 HG3 ARG 65 + HE ARG 36 OK 63 78 - 81 - 3.9/8511=12, 4.9/6877=10...(33) HG2 ARG 65 + HE ARG 36 OK 61 76 - 81 - 3.9/8511=12, 4.9/6877=10...(33) HD2 LYS 80 - HE ARG 36 OK 11 76 - 15 - 1175/2.9=2, 1120/5.9=2...(7) HG13 ILE 33 - HE ARG 36 lone 2 63 - 3 - QB ALA 15 - HE ARG 36 lone 2 63 - 3 - Peak 9001 from nnoeabs.peaks (4.75, 8.56, 123.59 ppm; 3.63 A): 3 out of 4 assignments used, quality = 0.67: HA LEU 29 + H VAL 69 OK 35 100 - 35 - 3.6/7675=8, 3.9/7607=7...(10) HB THR 70 + H VAL 69 OK 35 83 - 42 - 2.1/8629=8, ~8606=7...(9) HA SER 24 + H VAL 69 OK 23 98 - 24 - 9000/4.0=4, 9002/4.0=4...(8) HA HIS 4 - H VAL 69 lone 2 60 - 3 - Peak 9013 from nnoeabs.peaks (4.81, 8.18, 116.29 ppm; 3.39 A): 0 out of 2 assignments used, low quality = 0.43: HA ASN 34 - H THR 30 OK 25 97 - 26 - 3.6/7675=7, 9019/3.9=5...(8) HA THR 70 - H THR 30 OK 24 92 - 26 - 9019/3.9=13, 3.0/6354=5...(4) Peak 9014 from nnoeabs.peaks (4.76, 8.51, 117.93 ppm; 3.47 A): 2 out of 5 assignments used, quality = 0.45: HB THR 70 + H GLU 72 OK 31 100 - 31 - 4.4/6968=17, 2.1/8647=16 HA THR 70 + H GLU 72 OK 20 60 - 34 - 3.6/6968=23, 3.2/8647=13 HA LEU 29 - H GLU 72 lone 2 92 - 2 - HA HIS 4 - H GLU 72 lone 1 96 - 1 - HA SER 24 - H GLU 72 lone 1 68 - 1 - Peak 9044 from nnoeabs.peaks (2.16, 6.81, 112.35 ppm; 6.50 A): 2 out of 10 assignments used, quality = 1.00: HB2 GLN 83 + HE21 GLN 83 OK 97 97 - 100 - 4.6=100 HB3 GLN 83 + HE21 GLN 83 OK 97 97 - 100 - 4.6=100 HB3 MET 59 - HE21 GLN 83 OK 38 90 - 42 - 1917/5.7=9, ~1932=7...(13) HG2 ARG 16 - HE21 GLN 83 lone 7 85 - 8 - 2801/5.7=2, 7179/6.4=1 HB3 LEU 17 - HE21 GLN 83 lone 6 97 - 6 - 2801/5.7=1 HB3 LEU 17 - HD21 ASN 28 poor 6 53 - 11 - ~7331=3, ~7333=3, ~7330=2 HB3 MET 59 - HD21 ASN 28 lone 4 48 - 9 - ~7594=2, 6315/5.5=2 HB2 GLN 83 - HD21 ASN 28 lone 3 54 - 6 - HB3 GLN 83 - HD21 ASN 28 lone 3 53 - 6 - HG2 ARG 16 - HD21 ASN 28 lone 3 44 - 8 - ~7315=1, ~7313=1, ~7314=1 Peak 9050 from nnoeabs.peaks (1.43, 8.21, 120.81 ppm; 6.50 A): 5 out of 8 assignments used, quality = 0.94: HG LEU 35 + H LEU 20 OK 62 97 - 64 - ~7433=31, 7443/4.7=19...(10) QB ALA 39 + H LEU 20 OK 57 97 - 58 - 7443/4.7=14, 7925/4.6=9...(13) HB3 ARG 16 + H LEU 20 OK 39 73 - 53 - 3.0/7316=12, 7299/4.1=12...(11) HG2 LYS 84 + H LEU 20 OK 25 100 - 24 - 4.0/6157=5, 9049/4.0=3...(8) HG3 LYS 84 + H LEU 20 OK 25 100 - 24 - 4.0/6157=5, 9049/4.0=3...(8) HG3 LYS 80 - H LEU 20 OK 15 81 - 18 - 9049/4.0=3, 7443/4.7=3...(5) HG3 LYS 26 - H LEU 20 poor 9 73 - 12 - 4.7/6156=2 HG2 LYS 26 - H LEU 20 poor 9 73 - 12 - 4.7/6156=2 Peak 2 from cnoeabs.peaks (4.64, 4.64, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 3 + HA HIS 3 OK 100 100 - 100 Peak 3 from cnoeabs.peaks (3.18, 4.64, 55.78 ppm; 3.49 A): 1 out of 6 assignments used, quality = 1.00: * HB2 HIS 3 + HA HIS 3 OK 100 100 - 100 - 3.0=100 HD3 ARG 63 - HA HIS 3 OK 19 96 - 20 - 1.8/4=5, 13/3.0=4, ~9=2...(9) HD3 ARG 31 - HA HIS 3 lone 3 99 - 3 - HD2 ARG 66 - HA HIS 3 lone 3 97 - 3 - 6004/3.6=1 HD2 ARG 31 - HA HIS 3 lone 3 92 - 3 - HD3 ARG 65 - HA HIS 3 lone 2 97 - 2 - Peak 4 from cnoeabs.peaks (3.10, 4.64, 55.78 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * HB3 HIS 3 + HA HIS 3 OK 100 100 - 100 - 3.0=100 HD2 ARG 63 - HA HIS 3 OK 21 90 - 23 - 1.8/3=6, 9/3.0=4, ~13=2...(9) HB3 TYR 60 - HA HIS 3 lone 5 100 - 5 - HB3 PHE 74 - HA HIS 3 lone 1 57 - 1 - Peak 6 from cnoeabs.peaks (8.27, 4.64, 55.78 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * H HIS 4 + HA HIS 3 OK 100 100 - 100 - 3.6=100 H ALA 48 - HA HIS 3 lone 5 65 - 8 - 8109=2, 3.6/8102=2, 4.5/6592=1 H ARG 36 - HA HIS 3 lone 1 83 - 1 - H VAL 67 - HA HIS 3 lone 1 73 - 1 - Peak 7 from cnoeabs.peaks (4.64, 3.18, 29.77 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HA HIS 3 + HB2 HIS 3 OK 100 100 - 100 - 3.0=100 HA SER 46 - HB2 HIS 3 lone 6 95 - 6 - 12/1.8=2 HA ASP 85 - HB2 HIS 3 lone 4 89 - 4 - 12/1.8=1 Peak 8 from cnoeabs.peaks (3.18, 3.18, 29.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 3 + HB2 HIS 3 OK 100 100 - 100 Peak 9 from cnoeabs.peaks (3.10, 3.18, 29.77 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HB3 HIS 3 + HB2 HIS 3 OK 100 100 - 100 - 1.8=100 HD2 ARG 63 - HB2 HIS 3 OK 12 90 - 13 - 2091=3, 4/3.0=2, ~13=2 HB3 TYR 60 - HB2 HIS 3 lone 2 100 - 2 - HB3 PHE 74 - HB2 HIS 3 lone 0 57 - 0 - Peak 10 from cnoeabs.peaks (7.07, 3.18, 29.77 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 3 + HB2 HIS 3 OK 100 100 - 100 - 4.0=100 Peak 12 from cnoeabs.peaks (4.64, 3.10, 29.77 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * HA HIS 3 + HB3 HIS 3 OK 100 100 - 100 - 3.0=100 HA SER 46 - HB3 HIS 3 lone 6 95 - 6 - 7/1.8=2 HA ASP 85 - HB3 HIS 3 lone 3 89 - 3 - 7/1.8=1 Peak 13 from cnoeabs.peaks (3.18, 3.10, 29.77 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * HB2 HIS 3 + HB3 HIS 3 OK 100 100 - 100 - 1.8=100 HD3 ARG 63 - HB3 HIS 3 OK 14 96 - 14 - 2099=3, 3/3.0=2, ~9=1...(6) HD3 ARG 31 - HB3 HIS 3 lone 2 99 - 2 - HD2 ARG 31 - HB3 HIS 3 lone 2 92 - 2 - HD2 ARG 66 - HB3 HIS 3 lone 1 97 - 1 - HD3 ARG 65 - HB3 HIS 3 lone 1 97 - 1 - Peak 14 from cnoeabs.peaks (3.10, 3.10, 29.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 3 + HB3 HIS 3 OK 100 100 - 100 Peak 15 from cnoeabs.peaks (7.07, 3.10, 29.77 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 3 + HB3 HIS 3 OK 100 100 - 100 - 4.0=100 Peak 17 from cnoeabs.peaks (4.42, 3.71, 50.13 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 11 + HD2 PRO 11 OK 100 100 - 100 - 3.6=100 Peak 18 from cnoeabs.peaks (2.25, 3.71, 50.13 ppm; 4.76 A): 3 out of 8 assignments used, quality = 1.00: * HB2 PRO 11 + HD2 PRO 11 OK 100 100 - 100 - 3.0=100 HG2 GLN 71 + HD2 PRO 11 OK 66 92 - 72 - 41/3.6=11, 50/3.0=9...(26) HB VAL 78 + HD2 PRO 11 OK 56 85 - 66 - 2.1/8836=10, 2.1/8838=10...(24) HG2 GLU 56 - HD2 PRO 11 OK 34 100 - 34 - 66/2.3=4, 26/1.8=4...(13) HG3 GLU 49 - HD2 PRO 11 OK 32 78 - 41 - 1618/2.3=5, ~1611=5...(15) HB3 MET 42 - HD2 PRO 11 OK 31 65 - 47 - 4.3/8006=8, 3.8/8000=6...(18) HB2 ARG 16 - HD2 PRO 11 OK 17 73 - 23 - ~8566=3, 66/2.3=2...(7) HB VAL 50 - HD2 PRO 11 OK 17 68 - 25 - ~8158=4, 26/1.8=2...(13) Peak 19 from cnoeabs.peaks (1.89, 3.71, 50.13 ppm; 4.34 A): 3 out of 12 assignments used, quality = 1.00: * HB3 PRO 11 + HD2 PRO 11 OK 100 100 - 100 - 3.0=100 HB ILE 33 + HD2 PRO 11 OK 66 97 - 69 - ~8566=8, ~8565=8...(28) HB2 GLN 71 + HD2 PRO 11 OK 62 97 - 64 - 2365/3.0=7, ~2382=7...(28) QE MET 42 - HD2 PRO 11 OK 34 87 - 39 - 8006=11, 3.3/8004=4...(15) HB2 PRO 43 - HD2 PRO 11 OK 33 85 - 39 - 2.3/21=4, 67/2.3=4...(21) HB2 ARG 25 - HD2 PRO 11 OK 26 60 - 44 - 2.9/20=5, 2.9/20=5...(24) HB3 LYS 84 - HD2 PRO 11 OK 26 89 - 29 - 1.8/20=3, 27/1.8=3...(13) HB3 ARG 66 - HD2 PRO 11 OK 25 76 - 32 - 1.8/20=4, ~8544=4...(15) HB2 MET 59 - HD2 PRO 11 OK 20 97 - 20 - 3.8/6774=3, 4.6/6788=3...(7) HB VAL 67 - HD2 PRO 11 lone 9 98 - 9 - 27/1.8=1 HB3 GLU 72 - HD2 PRO 11 lone 7 93 - 8 - HB2 HIS 4 - HD2 PRO 11 lone 2 83 - 2 - Peak 20 from cnoeabs.peaks (1.78, 3.71, 50.13 ppm; 3.85 A): 3 out of 10 assignments used, quality = 1.00: * HG2 PRO 11 + HD2 PRO 11 OK 100 100 - 100 - 2.3=100 HG3 ARG 25 + HD2 PRO 11 OK 48 92 - 53 - 62=6, 68/2.3=6, 28/1.8=5...(24) HG2 ARG 25 + HD2 PRO 11 OK 46 87 - 53 - 62=6, 68/2.3=5, 1.8/62=5...(24) HB3 GLU 49 - HD2 PRO 11 OK 34 100 - 34 - 68/2.3=4, 28/1.8=3...(15) HB2 ARG 66 - HD2 PRO 11 OK 28 99 - 28 - 8544/1.8=4, 68/2.3=3...(13) HB2 LYS 84 - HD2 PRO 11 OK 25 98 - 25 - 68/2.3=3, 28/1.8=3...(11) HB2 ARG 31 - HD2 PRO 11 OK 15 100 - 15 - 28/1.8=2, 52/3.0=2...(7) HB3 ARG 31 - HD2 PRO 11 OK 15 100 - 15 - 28/1.8=2, 52/3.0=2...(7) HB3 LYS 21 - HD2 PRO 11 lone 9 96 - 9 - QE MET 76 - HD2 PRO 11 lone 8 100 - 8 - Peak 21 from cnoeabs.peaks (1.95, 3.71, 50.13 ppm; 3.83 A): 1 out of 16 assignments used, quality = 1.00: * HG3 PRO 11 + HD2 PRO 11 OK 100 100 - 100 - 2.3=100 HB VAL 81 - HD2 PRO 11 OK 40 92 - 44 - 2732=6, ~8897=5...(21) HG3 PRO 43 - HD2 PRO 11 OK 32 99 - 33 - 29/1.8=4, 53/3.0=3...(17) HG2 GLU 75 - HD2 PRO 11 OK 32 90 - 36 - 2507=7, 1.8/2514=4...(15) HB2 GLU 75 - HD2 PRO 11 OK 32 73 - 44 - 3.0/2507=4, 1.8/2500=4...(22) HB2 ARG 25 - HD2 PRO 11 OK 23 63 - 37 - 2.9/20=4, 2.9/20=4...(21) HB3 LYS 80 - HD2 PRO 11 OK 19 100 - 20 - ~8940=3, 29/1.8=2...(5) HB2 ARG 65 - HD2 PRO 11 OK 19 100 - 19 - ~8940=4, 29/1.8=2...(6) HB2 GLU 56 - HD2 PRO 11 OK 14 65 - 22 - 3.0/18=2, 1846/3.0=2...(9) HB VAL 69 - HD2 PRO 11 OK 12 99 - 12 - 2.1/8618=3, 29/1.8=1, 53/3.0=1 QE MET 59 - HD2 PRO 11 OK 10 96 - 10 - 1942/3.0=2, 6.2/6774=1 HB3 ARG 36 - HD2 PRO 11 lone 6 76 - 8 - ~8940=2 QE MET 82 - HD2 PRO 11 lone 5 71 - 7 - HB3 ARG 63 - HD2 PRO 11 lone 5 60 - 8 - HG2 GLU 13 - HD2 PRO 11 lone 3 83 - 3 - HB3 HIS 4 - HD2 PRO 11 lone 1 63 - 2 - Peak 22 from cnoeabs.peaks (3.71, 3.71, 50.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 11 + HD2 PRO 11 OK 100 100 - 100 Peak 23 from cnoeabs.peaks (4.03, 3.71, 50.13 ppm; 3.09 A): 1 out of 10 assignments used, quality = 1.00: * HD3 PRO 11 + HD2 PRO 11 OK 100 100 - 100 - 1.8=100 HA ILE 33 - HD2 PRO 11 OK 28 100 - 28 - 998/3.0=4, 71/2.3=3...(14) HA ALA 79 - HD2 PRO 11 OK 25 100 - 26 - ~8869=3, 8866/2.3=3...(13) HA ALA 61 - HD2 PRO 11 OK 17 89 - 20 - 2.1/1981=4, 3.0/6806=3...(7) HA2 GLY 32 - HD2 PRO 11 OK 14 99 - 14 - ~7250=3, 71/2.3=2...(8) HA THR 30 - HD2 PRO 11 lone 10 100 - 10 - 71/2.3=1 HA PHE 74 - HD2 PRO 11 lone 9 100 - 9 - 3.6/7044=2 HA ALA 48 - HD2 PRO 11 lone 9 97 - 9 - HA3 GLY 44 - HD2 PRO 11 lone 5 83 - 6 - HA ARG 63 - HD2 PRO 11 lone 5 100 - 5 - Peak 25 from cnoeabs.peaks (4.42, 4.03, 50.13 ppm; 5.69 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 11 + HD3 PRO 11 OK 100 100 - 100 - 3.6=100 Peak 26 from cnoeabs.peaks (2.25, 4.03, 50.13 ppm; 4.96 A): 3 out of 8 assignments used, quality = 1.00: * HB2 PRO 11 + HD3 PRO 11 OK 100 100 - 100 - 3.0=100 HG2 GLN 71 + HD3 PRO 11 OK 69 92 - 75 - 41/3.6=11, 50/3.0=9...(27) HB VAL 78 + HD3 PRO 11 OK 57 85 - 68 - ~8838=8, ~8836=8...(24) HG3 GLU 49 - HD3 PRO 11 OK 34 78 - 44 - 1618/2.3=6, ~1611=5...(17) HG2 GLU 56 - HD3 PRO 11 OK 34 100 - 34 - 18/1.8=4, 66/2.3=4...(13) HB3 MET 42 - HD3 PRO 11 OK 26 65 - 40 - 8002/1.8=6, ~8001=5...(17) HB VAL 50 - HD3 PRO 11 OK 20 68 - 30 - ~8158=4, 3.9/6625=2...(15) HB2 ARG 16 - HD3 PRO 11 OK 19 73 - 25 - ~8566=3, 66/2.3=2...(8) Peak 27 from cnoeabs.peaks (1.89, 4.03, 50.13 ppm; 4.14 A): 3 out of 12 assignments used, quality = 1.00: * HB3 PRO 11 + HD3 PRO 11 OK 100 100 - 100 - 3.0=100 HB ILE 33 + HD3 PRO 11 OK 67 97 - 70 - 1005=8, ~8566=7, ~8565=7...(30) HB2 GLN 71 + HD3 PRO 11 OK 63 97 - 65 - 2365/3.0=6, 67/2.3=6...(30) HB2 PRO 43 - HD3 PRO 11 OK 31 85 - 37 - 2.3/29=4, 67/2.3=4...(20) HB3 ARG 66 - HD3 PRO 11 OK 26 76 - 34 - 1.8/8544=4, 8545=4...(17) QE MET 42 - HD3 PRO 11 OK 25 87 - 29 - 8006/1.8=10, ~8004=3...(9) HB2 ARG 25 - HD3 PRO 11 OK 25 60 - 41 - 2.9/28=4, 2.9/28=4...(21) HB3 LYS 84 - HD3 PRO 11 OK 24 89 - 27 - 1.8/28=3, 67/2.3=2...(12) HB2 MET 59 - HD3 PRO 11 OK 14 97 - 14 - 67/2.3=2, 19/1.8=2...(4) HB VAL 67 - HD3 PRO 11 lone 10 98 - 10 - 4.5/8582=2 HB3 GLU 72 - HD3 PRO 11 lone 8 93 - 8 - HB2 HIS 4 - HD3 PRO 11 lone 2 83 - 2 - Peak 28 from cnoeabs.peaks (1.78, 4.03, 50.13 ppm; 4.18 A): 3 out of 10 assignments used, quality = 1.00: * HG2 PRO 11 + HD3 PRO 11 OK 100 100 - 100 - 2.3=100 HG3 ARG 25 + HD3 PRO 11 OK 53 92 - 58 - 68/2.3=6, 20/1.8=6...(29) HG2 ARG 25 + HD3 PRO 11 OK 50 87 - 58 - 68/2.3=6, 20/1.8=6...(29) HB3 GLU 49 - HD3 PRO 11 OK 39 100 - 40 - 20/1.8=4, 68/2.3=4...(20) HB2 ARG 66 - HD3 PRO 11 OK 38 99 - 38 - 8544=5, 1.8/8545=4...(18) HB2 LYS 84 - HD3 PRO 11 OK 29 98 - 29 - 20/1.8=3, 68/2.3=3...(12) HB2 ARG 31 - HD3 PRO 11 OK 21 100 - 21 - 4.7/6386=2, 52/3.0=2...(10) HB3 ARG 31 - HD3 PRO 11 OK 21 100 - 21 - 4.7/6386=2, 52/3.0=2...(10) HB3 LYS 21 - HD3 PRO 11 OK 11 96 - 11 - 20/1.8=1, 52/3.0=1 QE MET 76 - HD3 PRO 11 lone 10 100 - 9 - 6.1/7055=1, 20/1.8=1 Peak 29 from cnoeabs.peaks (1.95, 4.03, 50.13 ppm; 3.69 A): 1 out of 16 assignments used, quality = 1.00: * HG3 PRO 11 + HD3 PRO 11 OK 100 100 - 100 - 2.3=100 HB VAL 81 - HD3 PRO 11 OK 35 92 - 38 - 2732/1.8=5, ~8897=4...(18) HG3 PRO 43 - HD3 PRO 11 OK 30 99 - 31 - 21/1.8=3, 53/3.0=3...(14) HG2 GLU 75 - HD3 PRO 11 OK 28 90 - 32 - 2507/1.8=5, 4.1/30=4...(14) HB2 GLU 75 - HD3 PRO 11 OK 28 73 - 39 - 3.0/30=5, 21/1.8=3...(20) HB2 ARG 25 - HD3 PRO 11 OK 22 63 - 35 - 2.9/28=3, 2.9/28=3...(19) HB2 ARG 65 - HD3 PRO 11 OK 20 100 - 20 - ~8940=4, 4.3/8542=2...(6) HB3 LYS 80 - HD3 PRO 11 OK 17 100 - 17 - ~8940=3, 21/1.8=2...(5) HB2 GLU 56 - HD3 PRO 11 OK 14 65 - 21 - 1846/3.0=2, ~1854=2...(10) HB VAL 69 - HD3 PRO 11 OK 11 99 - 11 - ~8618=2, 21/1.8=1, 53/3.0=1 QE MET 59 - HD3 PRO 11 lone 8 96 - 8 - 1942/3.0=2, 21/1.8=1 HB3 ARG 63 - HD3 PRO 11 lone 6 60 - 10 - HB3 ARG 36 - HD3 PRO 11 lone 5 76 - 7 - ~8940=1 QE MET 82 - HD3 PRO 11 lone 5 71 - 7 - 6.0/7155=1 HG2 GLU 13 - HD3 PRO 11 lone 3 83 - 3 - HB3 HIS 4 - HD3 PRO 11 lone 1 63 - 2 - Peak 30 from cnoeabs.peaks (3.71, 4.03, 50.13 ppm; 3.12 A): 1 out of 6 assignments used, quality = 1.00: * HD2 PRO 11 + HD3 PRO 11 OK 100 100 - 100 - 1.8=100 HA GLU 75 - HD3 PRO 11 OK 27 97 - 28 - 2489/3.0=4, 70/2.3=3...(11) HA VAL 81 - HD3 PRO 11 OK 23 87 - 27 - 70/2.3=3, 62/2.3=2...(14) HA ALA 39 - HD3 PRO 11 OK 16 95 - 17 - 7934/3.0=2, 70/2.3=2...(9) HA2 GLY 58 - HD3 PRO 11 lone 7 93 - 7 - ~1890=1, 70/2.3=1 HA ILE 19 - HD3 PRO 11 lone 6 78 - 7 - Peak 31 from cnoeabs.peaks (4.03, 4.03, 50.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 11 + HD3 PRO 11 OK 100 100 - 100 Peak 33 from cnoeabs.peaks (4.42, 4.42, 62.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 11 + HA PRO 11 OK 100 100 - 100 Peak 34 from cnoeabs.peaks (2.25, 4.42, 62.65 ppm; 3.28 A): 1 out of 8 assignments used, quality = 1.00: * HB2 PRO 11 + HA PRO 11 OK 100 100 - 100 - 2.3=100 HG2 GLN 71 - HA PRO 11 OK 42 92 - 46 - 41=12, 50/2.3=7...(19) HB VAL 78 - HA PRO 11 OK 22 85 - 26 - 41=4, 50/2.3=4, 66/3.8=2...(12) HG2 GLU 56 - HA PRO 11 OK 14 100 - 14 - 50/2.3=2, ~1868=2...(7) HG3 GLU 49 - HA PRO 11 OK 13 78 - 17 - 50/2.3=2, ~1613=2...(10) HB3 MET 42 - HA PRO 11 poor 8 65 - 13 - 8002/3.6=2, 50/2.3=2...(4) HB2 ARG 16 - HA PRO 11 lone 7 73 - 10 - ~8566=2, 50/2.3=1 HB VAL 50 - HA PRO 11 lone 6 68 - 8 - 50/2.3=1 Peak 35 from cnoeabs.peaks (1.89, 4.42, 62.65 ppm; 3.64 A): 3 out of 12 assignments used, quality = 1.00: * HB3 PRO 11 + HA PRO 11 OK 100 100 - 100 - 2.3=100 HB ILE 33 + HA PRO 11 OK 50 97 - 52 - 3.0/8959=10, ~8565=7...(19) HB2 GLN 71 + HA PRO 11 OK 45 97 - 46 - 3.0/41=8, 2365/2.3=6...(20) HB2 PRO 43 - HA PRO 11 OK 16 85 - 19 - 67/3.8=2, ~53=2...(10) QE MET 42 - HA PRO 11 OK 14 87 - 16 - 8006/3.6=5, 1468/2.3=2...(5) HB2 ARG 25 - HA PRO 11 OK 13 60 - 21 - 2.9/57=4, 2.9/57=4...(10) HB3 LYS 84 - HA PRO 11 OK 12 89 - 14 - ~52=2, 1.8/36=1...(8) HB3 ARG 66 - HA PRO 11 OK 12 76 - 16 - ~52=2, 1.8/36=2...(10) HB2 MET 59 - HA PRO 11 lone 9 97 - 9 - 67/3.8=1, 7276/8963=1, ~1918=1 HB VAL 67 - HA PRO 11 lone 8 98 - 8 - 6013/3.5=2 HB3 GLU 72 - HA PRO 11 lone 5 93 - 6 - HB2 HIS 4 - HA PRO 11 lone 1 83 - 2 - Peak 36 from cnoeabs.peaks (1.78, 4.42, 62.65 ppm; 4.88 A): 3 out of 10 assignments used, quality = 1.00: * HG2 PRO 11 + HA PRO 11 OK 100 100 - 100 - 3.8=100 HG3 ARG 25 + HA PRO 11 OK 49 92 - 54 - 57=10, 1.8/57=8...(17) HG2 ARG 25 + HA PRO 11 OK 46 87 - 53 - 57=10, 1.8/57=9...(17) HB3 GLU 49 - HA PRO 11 OK 35 100 - 35 - 1606/2.3=5, ~1599=5...(12) HB2 ARG 66 - HA PRO 11 OK 28 99 - 28 - 8544/3.6=4, 6014/3.5=4...(9) HB2 LYS 84 - HA PRO 11 OK 22 98 - 23 - 52/2.3=4, 20/3.6=3...(8) HB2 ARG 31 - HA PRO 11 OK 16 100 - 16 - 52/2.3=3, 28/3.6=2...(9) HB3 ARG 31 - HA PRO 11 OK 16 100 - 16 - 52/2.3=3, 28/3.6=2...(9) HB3 LYS 21 - HA PRO 11 lone 8 96 - 8 - 52/2.3=1, 20/3.6=1, 28/3.6=1 QE MET 76 - HA PRO 11 lone 8 100 - 8 - 52/2.3=1 Peak 37 from cnoeabs.peaks (1.95, 4.42, 62.65 ppm; 4.91 A): 1 out of 16 assignments used, quality = 1.00: * HG3 PRO 11 + HA PRO 11 OK 100 100 - 100 - 3.8=100 HB VAL 81 - HA PRO 11 OK 33 92 - 36 - ~9010=5, 2732/3.6=5...(12) HG3 PRO 43 - HA PRO 11 OK 29 99 - 30 - 53/2.3=5, 29/3.6=4...(13) HB2 GLU 75 - HA PRO 11 OK 26 73 - 36 - 3.0/38=5, ~2489=5, ~54=4...(15) HG2 GLU 75 - HA PRO 11 OK 25 90 - 28 - 2507/3.6=5, ~8784=5...(10) HB2 ARG 25 - HA PRO 11 OK 23 63 - 37 - 2.9/57=7, 2.9/57=7...(13) HB2 GLU 56 - HA PRO 11 OK 16 65 - 25 - ~1854=4, 1846/2.3=3...(10) HB VAL 69 - HA PRO 11 OK 15 99 - 15 - 2316/3.5=4, 4.0/40=3...(6) HB2 ARG 65 - HA PRO 11 OK 13 100 - 13 - 29/3.6=2, 53/2.3=2...(4) HB3 LYS 80 - HA PRO 11 OK 12 100 - 12 - 21/3.6=2, 29/3.6=2...(5) QE MET 59 - HA PRO 11 OK 11 96 - 12 - 1942/2.3=3, ~1934=1...(5) HG2 GLU 13 - HA PRO 11 lone 6 83 - 7 - 6015/3.5=4 HB3 ARG 36 - HA PRO 11 lone 6 76 - 7 - 6015/3.5=1 QE MET 82 - HA PRO 11 lone 5 71 - 7 - 6015/3.5=2, 8917/2.3=1 HB3 ARG 63 - HA PRO 11 lone 4 60 - 7 - HB3 HIS 4 - HA PRO 11 lone 2 63 - 3 - Peak 38 from cnoeabs.peaks (3.71, 4.42, 62.65 ppm; 5.33 A): 1 out of 6 assignments used, quality = 1.00: * HD2 PRO 11 + HA PRO 11 OK 100 100 - 100 - 3.6=100 HA GLU 75 - HA PRO 11 OK 40 97 - 41 - 2489/2.3=9, 54/2.3=8...(11) HA VAL 81 - HA PRO 11 OK 34 87 - 39 - 54/2.3=7, 70/3.8=7...(10) HA ALA 39 - HA PRO 11 OK 25 95 - 27 - 7934/2.3=8, 54/2.3=6...(6) HA2 GLY 58 - HA PRO 11 OK 12 93 - 12 - 54/2.3=3, 70/3.8=2...(6) HA ILE 19 - HA PRO 11 lone 8 78 - 10 - 54/2.3=2, 70/3.8=2...(4) Peak 39 from cnoeabs.peaks (4.03, 4.42, 62.65 ppm; 5.32 A): 2 out of 10 assignments used, quality = 1.00: * HD3 PRO 11 + HA PRO 11 OK 100 100 - 100 - 3.6=100 HA ILE 33 + HA PRO 11 OK 54 100 - 55 - 4.2/8959=15, 998/2.3=9...(13) HA ALA 79 - HA PRO 11 OK 39 100 - 40 - 8866/3.8=6, ~7107=6...(9) HA2 GLY 32 - HA PRO 11 OK 29 99 - 30 - ~7250=11, 55/2.3=4...(7) HA ALA 61 - HA PRO 11 OK 22 89 - 25 - 8443/3.8=5, 23/3.6=4...(7) HA THR 30 - HA PRO 11 OK 20 100 - 20 - ~7658=3, 55/2.3=3...(9) HA ALA 48 - HA PRO 11 OK 16 97 - 16 - ~8110=4, 8866/3.8=2...(6) HA PHE 74 - HA PRO 11 OK 11 100 - 11 - 23/3.6=2, 71/3.8=2...(4) HA ARG 63 - HA PRO 11 lone 9 100 - 9 - 71/3.8=1, 55/2.3=1, 23/3.6=1 HA3 GLY 44 - HA PRO 11 poor 8 83 - 10 - 7688/3.8=2, 55/2.3=2...(5) Peak 40 from cnoeabs.peaks (8.55, 4.42, 62.65 ppm; 3.41 A): 1 out of 3 assignments used, quality = 0.90: * H ASN 12 + HA PRO 11 OK 90 100 - 90 - 3.5=88, 7270/8963=7...(5) H VAL 69 - HA PRO 11 lone 7 99 - 7 - 56/2.3=2, 48/2.3=2, 6942/3.8=1 H LEU 35 - HA PRO 11 lone 5 99 - 6 - 56/2.3=2, 7270/8963=1, 48/2.3=1 Peak 41 from cnoeabs.peaks (4.42, 2.25, 31.60 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 11 + HB2 PRO 11 OK 100 100 - 100 - 2.3=100 HA PRO 11 - HG2 GLN 71 OK 43 90 - 48 - 34=10, 2.3/50=7...(21) HA PRO 11 - HB VAL 78 OK 17 58 - 29 - 34=5, 2.3/50=4, 3.8/66=3...(12) Peak 42 from cnoeabs.peaks (2.25, 2.25, 31.60 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * HB2 PRO 11 + HB2 PRO 11 OK 100 100 - 100 HG2 GLN 71 + HG2 GLN 71 OK 78 78 - 100 HB VAL 78 - HB VAL 78 OK 43 43 - 100 Peak 43 from cnoeabs.peaks (1.89, 2.25, 31.60 ppm; 2.76 A): 2 out of 36 assignments used, quality = 1.00: * HB3 PRO 11 + HB2 PRO 11 OK 100 100 - 100 - 1.8=100 HB2 GLN 71 + HG2 GLN 71 OK 70 85 - 82 - 3.0=78, 2361/5.0=7...(4) HB2 GLN 71 - HB2 PRO 11 OK 40 97 - 41 - 1.8/2382=5, 2365=4...(21) HB ILE 33 - HB2 PRO 11 OK 39 97 - 41 - ~8565=4, 3.0/8703=4...(17) HB3 PRO 11 - HG2 GLN 71 OK 38 90 - 43 - 50=8, 2.3/41=5...(20) HB ILE 33 - HG2 GLN 71 OK 36 84 - 43 - ~7721=5, ~7727=4...(20) HB2 GLN 71 - HB VAL 78 OK 18 54 - 33 - 1.8/2382=4, 2365=3...(17) HB ILE 33 - HB VAL 78 OK 17 53 - 32 - 1010/2.1=5, 7735/2.1=3...(15) HB3 PRO 11 - HB VAL 78 OK 17 58 - 29 - 50=5, 2.3/66=2, 2.3/34=2...(13) HB3 GLU 72 - HG2 GLN 71 OK 16 80 - 20 - 4.0/2387=4, 2372/3.0=2...(8) HB2 PRO 43 - HB2 PRO 11 OK 16 85 - 18 - 67/2.3=2, ~53=1...(4) QE MET 42 - HB2 PRO 11 OK 13 87 - 15 - 8006/3.0=3, 1468=1, 67/2.3=1 QE MET 42 - HB VAL 78 OK 13 45 - 30 - 8018/2.1=6, 8008/3.0=5...(9) HB2 ARG 25 - HB2 PRO 11 OK 12 60 - 21 - 67/2.3=2, 2.9/58=1...(7) HB3 LYS 84 - HB2 PRO 11 OK 12 89 - 14 - 67/2.3=1, 2868/2.3=1, ~52=1 HB3 ARG 66 - HB2 PRO 11 OK 12 76 - 16 - 67/2.3=1, ~52=1...(4) HB2 MET 59 - HB2 PRO 11 lone 8 97 - 8 - HB2 PRO 43 - HB VAL 78 poor 6 43 - 15 - ~2600=2, ~1514=2...(7) QE MET 42 - HG2 GLN 71 lone 6 73 - 8 - 8015/1.8=2, 7996/3.5=1 HB VAL 67 - HG2 GLN 71 lone 6 86 - 7 - HB3 GLU 72 - HB2 PRO 11 lone 6 93 - 6 - 4.0/2387=1 HB VAL 67 - HB2 PRO 11 lone 5 98 - 5 - HB3 LYS 84 - HG2 GLN 71 lone 3 75 - 4 - HB3 GLU 72 - HB VAL 78 lone 2 50 - 5 - 4.0/2387=2 HB2 MET 59 - HG2 GLN 71 lone 2 84 - 2 - HB2 PRO 43 - HG2 GLN 71 lone 2 71 - 2 - HB3 ARG 66 - HG2 GLN 71 lone 2 63 - 3 - HB VAL 67 - HB VAL 78 lone 1 55 - 2 - ~8860=1 HB2 HIS 4 - HB2 PRO 11 lone 1 83 - 1 - HB2 MET 59 - HB VAL 78 lone 1 53 - 1 - HB2 ARG 25 - HG2 GLN 71 lone 1 49 - 1 - HB3 LYS 84 - HB VAL 78 lone 0 46 - 1 - HB2 HIS 4 - HG2 GLN 71 lone 0 69 - 1 - HB2 ARG 25 - HB VAL 78 lone 0 28 - 1 - HB3 ARG 66 - HB VAL 78 lone 0 37 - 1 - HB2 HIS 4 - HB VAL 78 lone 0 42 - 0 - Peak 44 from cnoeabs.peaks (1.78, 2.25, 31.60 ppm; 3.93 A): 4 out of 30 assignments used, quality = 1.00: * HG2 PRO 11 + HB2 PRO 11 OK 100 100 - 100 - 2.3=100 HG2 PRO 11 + HG2 GLN 71 OK 56 90 - 62 - 2.3/50=8, 3.8/41=7...(26) HG3 ARG 25 + HB2 PRO 11 OK 54 92 - 60 - 52/1.8=6, 68/2.3=6...(28) HG2 ARG 25 + HB2 PRO 11 OK 51 87 - 60 - 52/1.8=6, 68/2.3=5...(27) HB3 GLU 49 - HB2 PRO 11 OK 43 100 - 43 - 1606=4, 52/1.8=4...(21) HB2 ARG 66 - HB2 PRO 11 OK 32 99 - 33 - 52/1.8=4, 68/2.3=3...(16) HG2 PRO 11 - HB VAL 78 OK 29 58 - 50 - 1.8/66=5, ~8862=5...(21) HB2 LYS 84 - HB2 PRO 11 OK 28 98 - 28 - 52/1.8=3, 68/2.3=3...(14) HB3 GLU 49 - HG2 GLN 71 OK 24 90 - 26 - 1603/1.8=4, ~1588=3...(11) HB3 ARG 31 - HB2 PRO 11 OK 21 100 - 21 - 4.7/7249=2, 52/1.8=2...(10) HB2 ARG 31 - HB2 PRO 11 OK 21 100 - 21 - 4.7/7249=2, 52/1.8=2...(10) HB3 LYS 21 - HB2 PRO 11 poor 10 96 - 10 - 52/1.8=1, 4.0/7249=1 QE MET 76 - HB2 PRO 11 lone 10 100 - 10 - 6.1/7249=2, 52/1.8=1 HB2 LYS 84 - HG2 GLN 71 lone 7 86 - 8 - 2855/3.5=1 HB3 GLU 49 - HB VAL 78 poor 7 58 - 12 - 4.2/6633=2, ~8850=2...(4) HB2 ARG 66 - HG2 GLN 71 lone 5 88 - 6 - HB3 LYS 21 - HG2 GLN 71 lone 5 83 - 6 - ~439=1 HB3 LYS 21 - HB VAL 78 lone 4 52 - 7 - ~8835=2, ~8837=2 HG3 ARG 25 - HG2 GLN 71 lone 3 78 - 4 - HG2 ARG 25 - HG2 GLN 71 lone 3 73 - 4 - HB2 ARG 31 - HG2 GLN 71 lone 3 89 - 3 - HB3 ARG 31 - HG2 GLN 71 lone 3 89 - 3 - QE MET 76 - HB VAL 78 lone 2 58 - 4 - 6.1/7249=1 HG3 ARG 25 - HB VAL 78 lone 2 49 - 5 - QE MET 76 - HG2 GLN 71 lone 2 89 - 3 - HG2 ARG 25 - HB VAL 78 lone 2 45 - 5 - HB2 LYS 84 - HB VAL 78 lone 2 55 - 3 - HB2 ARG 31 - HB VAL 78 lone 2 58 - 3 - HB3 ARG 31 - HB VAL 78 lone 2 58 - 3 - HB2 ARG 66 - HB VAL 78 lone 1 57 - 3 - Peak 45 from cnoeabs.peaks (1.95, 2.25, 31.60 ppm; 3.54 A): 2 out of 48 assignments used, quality = 1.00: * HG3 PRO 11 + HB2 PRO 11 OK 100 100 - 100 - 2.3=100 HG3 PRO 11 + HG2 GLN 71 OK 49 90 - 55 - 2.3/50=7, 66=7, 3.8/41=6...(26) HB VAL 81 - HB2 PRO 11 OK 35 92 - 38 - 2.1/9009=5, 2.1/9010=4...(18) HG3 PRO 43 - HB2 PRO 11 OK 31 99 - 31 - 53/1.8=4, 29/3.0=2...(16) HG3 PRO 11 - HB VAL 78 OK 27 58 - 46 - 8862/2.1=6, 66=5...(22) HG2 GLU 75 - HB2 PRO 11 OK 27 90 - 30 - 2507/3.0=3, 1.8/8784=3...(12) HB2 GLU 75 - HB2 PRO 11 OK 26 73 - 36 - 3.0/2489=4, 53/1.8=3...(19) HG2 GLU 75 - HG2 GLN 71 OK 22 77 - 29 - 9007/1.8=7, ~9008=6...(7) HB2 ARG 25 - HB2 PRO 11 OK 22 63 - 36 - 53/1.8=3, 2.9/58=2...(20) HB2 GLU 56 - HB2 PRO 11 OK 19 65 - 29 - 1.8/1854=3, 3.0/1868=3...(10) HB VAL 81 - HB VAL 78 OK 19 49 - 39 - 2730/3.0=8, ~8900=7...(13) HG3 PRO 43 - HB VAL 78 OK 18 56 - 33 - 1530/3.0=6, ~2600=5...(11) HB2 ARG 65 - HB2 PRO 11 OK 17 100 - 17 - ~8940=3, 53/1.8=2...(5) HB3 LYS 80 - HB2 PRO 11 OK 17 100 - 17 - ~8940=2, 53/1.8=2...(4) QE MET 82 - HB VAL 78 OK 15 34 - 43 - ~8846=8, 8915/2.1=7...(13) HG2 GLU 75 - HB VAL 78 OK 15 47 - 31 - 8786/2.1=7, 4.1/2489=6...(12) HB2 GLU 75 - HB VAL 78 OK 15 36 - 41 - ~8785=8, 3.0/2489=7...(15) HB2 GLU 75 - HG2 GLN 71 OK 14 60 - 23 - ~9008=5, ~9007=5...(6) HB VAL 69 - HB2 PRO 11 OK 13 99 - 13 - 2316/4.3=2, 53/1.8=1...(4) HB VAL 81 - HG2 GLN 71 OK 12 78 - 16 - ~8893=2, 2.1/9009=2...(6) QE MET 59 - HB2 PRO 11 lone 9 96 - 10 - 1942/1.8=3 HB2 ARG 65 - HG2 GLN 71 lone 6 90 - 7 - 2149/3.9=2 HB3 ARG 36 - HB2 PRO 11 lone 6 76 - 8 - ~8940=1 HB3 LYS 80 - HB VAL 78 poor 6 58 - 10 - 8884/4.4=3, 8833/4.0=2...(4) QE MET 82 - HG2 GLN 71 lone 6 58 - 9 - 2795/1.8=2, ~2787=1 HB2 GLU 56 - HG2 GLN 71 lone 5 53 - 10 - 3.9/6737=1 HB VAL 69 - HG2 GLN 71 lone 5 88 - 5 - QE MET 82 - HB2 PRO 11 lone 5 71 - 6 - HB2 GLU 56 - HB VAL 78 poor 4 31 - 14 - 4.4/6750=2, 1.8/1854=1...(5) HG3 PRO 43 - HG2 GLN 71 lone 4 88 - 5 - HG2 GLU 13 - HB2 PRO 11 lone 4 83 - 5 - 6015/4.3=2 HB3 ARG 63 - HB2 PRO 11 lone 4 60 - 6 - QE MET 59 - HG2 GLN 71 lone 4 83 - 4 - HB VAL 69 - HB VAL 78 lone 4 57 - 6 - HB3 LYS 80 - HG2 GLN 71 lone 3 89 - 3 - HB2 ARG 65 - HB VAL 78 lone 2 58 - 4 - QE MET 59 - HB VAL 78 lone 2 52 - 4 - HB3 ARG 36 - HB VAL 78 lone 2 37 - 6 - HG2 GLU 13 - HB VAL 78 lone 2 42 - 4 - HB3 ARG 36 - HG2 GLN 71 lone 2 63 - 3 - HG2 GLU 13 - HG2 GLN 71 lone 2 69 - 2 - HB2 ARG 25 - HG2 GLN 71 lone 1 51 - 2 - HB3 HIS 4 - HB2 PRO 11 lone 1 63 - 2 - HB2 ARG 25 - HB VAL 78 lone 1 30 - 3 - HB3 ARG 63 - HB VAL 78 lone 1 28 - 3 - HB3 ARG 63 - HG2 GLN 71 lone 1 49 - 1 - HB3 HIS 4 - HG2 GLN 71 lone 0 51 - 1 - HB3 HIS 4 - HB VAL 78 lone 0 30 - 1 - Peak 46 from cnoeabs.peaks (3.71, 2.25, 31.60 ppm; 4.03 A): 3 out of 18 assignments used, quality = 1.00: * HD2 PRO 11 + HB2 PRO 11 OK 100 100 - 100 - 3.0=100 HD2 PRO 11 + HG2 GLN 71 OK 54 90 - 60 - 3.6/41=8, 3.0/50=7...(26) HA GLU 75 + HB2 PRO 11 OK 46 97 - 48 - 2489=8, 70/2.3=6...(20) HA VAL 81 - HB2 PRO 11 OK 39 87 - 46 - 70/2.3=6, 30/3.0=5...(19) HA GLU 75 - HB VAL 78 OK 36 53 - 67 - 8785/2.1=21, 2489=14...(16) HD2 PRO 11 - HB VAL 78 OK 32 58 - 55 - 8836/2.1=8, 8838/2.1=8...(22) HA ALA 39 - HB2 PRO 11 OK 29 95 - 30 - 7934=6, 7932/1.8=4...(11) HA VAL 81 - HB VAL 78 OK 24 45 - 53 - 8836/2.1=8, 8838/2.1=8...(16) HA GLU 75 - HG2 GLN 71 OK 17 84 - 20 - 2489=4, 4.1/8784=4...(5) HA VAL 81 - HG2 GLN 71 OK 12 73 - 16 - ~8893=2, 3.2/9009=2...(5) HA2 GLY 58 - HB2 PRO 11 OK 12 93 - 12 - 70/2.3=2, 30/3.0=2...(6) HA ILE 19 - HB VAL 78 OK 10 39 - 26 - 8838/2.1=5, 8836/2.1=5...(11) HA ALA 39 - HB VAL 78 poor 9 51 - 18 - 8836/2.1=3, 7934=3...(8) HA ILE 19 - HB2 PRO 11 poor 9 78 - 11 - 54/1.8=1, 70/2.3=1...(4) HA ILE 19 - HG2 GLN 71 poor 7 65 - 11 - 4.1/7391=2, 3.0/7388=1...(5) HA2 GLY 58 - HG2 GLN 71 lone 5 80 - 6 - 1885/3.9=1, ~2362=1 HA ALA 39 - HG2 GLN 71 lone 4 81 - 5 - HA2 GLY 58 - HB VAL 78 lone 2 50 - 4 - Peak 47 from cnoeabs.peaks (4.03, 2.25, 31.60 ppm; 4.83 A): 5 out of 30 assignments used, quality = 1.00: * HD3 PRO 11 + HB2 PRO 11 OK 100 100 - 100 - 3.0=100 HD3 PRO 11 + HG2 GLN 71 OK 67 90 - 75 - 3.6/41=11, 26=9...(27) HA ILE 33 + HG2 GLN 71 OK 67 90 - 75 - 7721/3.0=38, 7720/1.8=15...(16) HA ILE 33 + HB2 PRO 11 OK 66 100 - 67 - 998/1.8=9, 4.2/8703=8...(22) HA ALA 79 + HB2 PRO 11 OK 54 100 - 54 - ~8869=7, 8866/2.3=7...(16) HA ILE 33 - HB VAL 78 OK 40 58 - 70 - 1002/2.1=12, 7734/2.1=9...(21) HD3 PRO 11 - HB VAL 78 OK 39 58 - 67 - ~8838=8, 26=7, ~8836=7...(24) HA2 GLY 32 - HB2 PRO 11 OK 39 99 - 40 - ~7250=10, 3.0/7249=5...(12) HA ALA 79 - HB VAL 78 OK 39 58 - 67 - ~2604=18, 3.0/7107=15...(11) HA ALA 61 - HB2 PRO 11 OK 37 89 - 42 - 8443/2.3=6, ~1981=5...(14) HA THR 30 - HG2 GLN 71 OK 33 90 - 37 - 8673/3.9=4, 910/3.5=3...(16) HA THR 30 - HB VAL 78 OK 28 58 - 49 - ~7646=6, 913/2.1=6...(16) HA THR 30 - HB2 PRO 11 OK 27 100 - 27 - 71/2.3=3, ~7658=2...(12) HA ALA 48 - HB2 PRO 11 OK 25 97 - 26 - 2.1/8110=5, 8866/2.3=3...(10) HA PHE 74 - HG2 GLN 71 OK 25 90 - 27 - 8673/3.9=6, 8674/3.0=5...(6) HA PHE 74 - HB VAL 78 OK 22 58 - 37 - ~8844=6, 2460/4.0=6...(10) HA PHE 74 - HB2 PRO 11 OK 19 100 - 19 - 71/2.3=2, 23/3.0=2...(7) HA ALA 79 - HG2 GLN 71 OK 18 90 - 20 - 3.0/7107=5, 8868=2...(7) HA3 GLY 44 - HB2 PRO 11 OK 14 83 - 17 - ~6569=2, 71/2.3=2...(9) HA ALA 61 - HG2 GLN 71 OK 14 75 - 18 - ~8668=4, 8673/3.9=2...(7) HA ARG 63 - HB2 PRO 11 OK 13 100 - 13 - 71/2.3=1, 55/1.8=1, 23/3.0=1 HA2 GLY 32 - HG2 GLN 71 OK 12 88 - 13 - 8674/3.0=3, 8672/3.0=2...(5) HA ALA 48 - HG2 GLN 71 OK 10 85 - 12 - 2.1/8110=1, 8868=1...(4) HA ALA 48 - HB VAL 78 poor 10 54 - 18 - 2611/4.4=3, 8113/2.1=3...(6) HA2 GLY 32 - HB VAL 78 poor 9 56 - 15 - 8851/2.1=3, 7087/4.0=2...(6) HA3 GLY 44 - HB VAL 78 poor 8 42 - 20 - ~8843=5, ~8837=3...(7) HA ARG 63 - HB VAL 78 poor 6 58 - 10 - 7110/4.4=2, 7087/4.0=1...(4) HA ARG 63 - HG2 GLN 71 lone 5 90 - 6 - HA3 GLY 44 - HG2 GLN 71 lone 5 69 - 7 - ~8244=1 HA ALA 61 - HB VAL 78 lone 4 46 - 9 - 7087/4.0=2 Peak 48 from cnoeabs.peaks (8.55, 2.25, 31.60 ppm; 4.50 A): 1 out of 9 assignments used, quality = 1.00: * H ASN 12 + HB2 PRO 11 OK 100 100 - 100 - 4.3=100 H ASN 12 - HG2 GLN 71 OK 26 90 - 29 - 3.5/41=10, 6012=8...(6) H VAL 69 - HB2 PRO 11 OK 16 99 - 16 - 56/1.8=5, 40/2.3=3...(4) H LEU 35 - HB2 PRO 11 OK 11 99 - 12 - 56/1.8=4, 40/2.3=2, 7270/7274=2 H ASN 12 - HB VAL 78 poor 8 58 - 15 - 3.5/34=4, 4.3/50=4, 6012=3 H LEU 35 - HG2 GLN 71 lone 7 88 - 8 - 4.7/8702=2, 7791/3.0=2 H VAL 69 - HG2 GLN 71 lone 6 87 - 7 - 8633/3.5=3 H VAL 69 - HB VAL 78 poor 6 56 - 10 - 8629/2.1=5, ~8606=1 H LEU 35 - HB VAL 78 lone 3 56 - 5 - Peak 49 from cnoeabs.peaks (4.42, 1.89, 31.60 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 11 + HB3 PRO 11 OK 100 100 - 100 - 2.3=100 Peak 50 from cnoeabs.peaks (2.25, 1.89, 31.60 ppm; 2.85 A): 1 out of 8 assignments used, quality = 1.00: * HB2 PRO 11 + HB3 PRO 11 OK 100 100 - 100 - 1.8=100 HG2 GLN 71 - HB3 PRO 11 OK 40 92 - 44 - 41/2.3=6, 43=4...(22) HB VAL 78 - HB3 PRO 11 OK 24 85 - 29 - 66/2.3=2, 34/2.3=2...(13) HG2 GLU 56 - HB3 PRO 11 OK 15 100 - 15 - ~1868=2, 34/2.3=2, 66/2.3=1 HG3 GLU 49 - HB3 PRO 11 OK 14 78 - 18 - 1618/2.3=2, ~1613=2...(8) HB3 MET 42 - HB3 PRO 11 OK 10 65 - 16 - ~8001=1, 8002/3.0=1...(7) HB2 ARG 16 - HB3 PRO 11 poor 8 73 - 11 - 3.0/8566=2, 4.1/7290=1 HB VAL 50 - HB3 PRO 11 poor 7 68 - 10 - ~8158=1 Peak 51 from cnoeabs.peaks (1.89, 1.89, 31.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 11 + HB3 PRO 11 OK 100 100 - 100 Peak 52 from cnoeabs.peaks (1.78, 1.89, 31.60 ppm; 3.47 A): 2 out of 10 assignments used, quality = 1.00: * HG2 PRO 11 + HB3 PRO 11 OK 100 100 - 100 - 2.3=100 HG3 ARG 25 + HB3 PRO 11 OK 46 92 - 50 - 68/2.3=5, 57/2.3=4...(21) HG2 ARG 25 - HB3 PRO 11 OK 43 87 - 50 - 68/2.3=5, 57/2.3=3...(21) HB3 GLU 49 - HB3 PRO 11 OK 31 100 - 32 - 1606/1.8=3, 68/2.3=3...(14) HB2 ARG 66 - HB3 PRO 11 OK 28 99 - 28 - 68/2.3=3, 8544/3.0=2...(12) HB2 LYS 84 - HB3 PRO 11 OK 25 98 - 25 - 68/2.3=2, 20/3.0=2...(9) HB2 ARG 31 - HB3 PRO 11 OK 17 100 - 17 - 4.7/7250=5, 68/2.3=1...(5) HB3 ARG 31 - HB3 PRO 11 OK 17 100 - 17 - 4.7/7250=5, 68/2.3=1...(5) HB3 LYS 21 - HB3 PRO 11 lone 9 96 - 9 - 4.0/7250=2 QE MET 76 - HB3 PRO 11 lone 8 100 - 8 - 6.1/7250=3 Peak 53 from cnoeabs.peaks (1.95, 1.89, 31.60 ppm; 3.06 A): 1 out of 16 assignments used, quality = 1.00: * HG3 PRO 11 + HB3 PRO 11 OK 100 100 - 100 - 2.3=100 HG3 PRO 43 - HB3 PRO 11 OK 26 99 - 26 - 1525=3, 29/3.0=2...(14) HB VAL 81 - HB3 PRO 11 OK 24 92 - 26 - ~8897=3, 2732/3.0=2...(13) HB2 GLU 75 - HB3 PRO 11 OK 20 73 - 28 - 4.1/7250=3, 3.0/54=2...(13) HG2 GLU 75 - HB3 PRO 11 OK 19 90 - 21 - 5.0/7250=3, 2507/3.0=3...(8) HB2 ARG 25 - HB3 PRO 11 OK 18 63 - 29 - 2.9/52=3, 2.9/52=3...(14) HB2 ARG 65 - HB3 PRO 11 OK 13 100 - 13 - ~8940=2, 29/3.0=1 HB3 LYS 80 - HB3 PRO 11 OK 11 100 - 11 - ~8940=2, 21/3.0=1 HB2 GLU 56 - HB3 PRO 11 OK 11 65 - 16 - 3.0/50=2, ~1854=2...(5) HB VAL 69 - HB3 PRO 11 lone 9 99 - 9 - 4.0/56=2, 2316/4.3=1 QE MET 59 - HB3 PRO 11 lone 9 96 - 9 - 1942=3 HB3 ARG 36 - HB3 PRO 11 lone 4 76 - 5 - HB3 ARG 63 - HB3 PRO 11 lone 3 60 - 4 - HG2 GLU 13 - HB3 PRO 11 lone 3 83 - 3 - 6015/4.3=1 QE MET 82 - HB3 PRO 11 lone 3 71 - 4 - HB3 HIS 4 - HB3 PRO 11 lone 1 63 - 1 - Peak 54 from cnoeabs.peaks (3.71, 1.89, 31.60 ppm; 5.09 A): 3 out of 6 assignments used, quality = 1.00: * HD2 PRO 11 + HB3 PRO 11 OK 100 100 - 100 - 3.0=100 HA GLU 75 + HB3 PRO 11 OK 58 97 - 61 - 3.6/7250=11, 2489/1.8=9...(24) HA VAL 81 + HB3 PRO 11 OK 50 87 - 58 - 70/2.3=8, ~8897=7...(23) HA ALA 39 - HB3 PRO 11 OK 40 95 - 42 - 7934/1.8=8, 70/2.3=5...(13) HA2 GLY 58 - HB3 PRO 11 OK 18 93 - 18 - 70/2.3=3, ~1890=2...(9) HA ILE 19 - HB3 PRO 11 OK 17 78 - 21 - 4.0/8566=5, 70/2.3=2...(9) Peak 55 from cnoeabs.peaks (4.03, 1.89, 31.60 ppm; 5.55 A): 4 out of 10 assignments used, quality = 1.00: * HD3 PRO 11 + HB3 PRO 11 OK 100 100 - 100 - 3.0=100 HA ILE 33 + HB3 PRO 11 OK 84 100 - 84 - 4.2/8565=20, 4.2/8566=20...(30) HA ALA 79 + HB3 PRO 11 OK 63 100 - 63 - ~8869=9, 8866/2.3=8...(17) HA2 GLY 32 + HB3 PRO 11 OK 56 99 - 57 - 3.0/7250=17, 3.5/6394=7...(16) HA ALA 61 - HB3 PRO 11 OK 42 89 - 48 - 8443/2.3=7, ~1981=7...(15) HA THR 30 - HB3 PRO 11 OK 35 100 - 35 - 3.0/7658=4, 3.2/7663=3...(15) HA ALA 48 - HB3 PRO 11 OK 27 97 - 28 - ~8110=4, 8866/2.3=3...(12) HA PHE 74 - HB3 PRO 11 OK 22 100 - 22 - 71/2.3=2, 23/3.0=2...(8) HA3 GLY 44 - HB3 PRO 11 OK 20 83 - 24 - ~6569=3, 7688/2.3=2...(12) HA ARG 63 - HB3 PRO 11 OK 16 100 - 16 - 71/2.3=2, 39/2.3=1, 23/3.0=1 Peak 56 from cnoeabs.peaks (8.55, 1.89, 31.60 ppm; 5.17 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 12 + HB3 PRO 11 OK 100 100 - 100 - 4.3=100 H VAL 69 - HB3 PRO 11 OK 25 99 - 25 - 48/1.8=4, 3.6/8600=4...(9) H LEU 35 - HB3 PRO 11 OK 20 99 - 20 - 4.6/6403=4, 7791=3...(7) Peak 57 from cnoeabs.peaks (4.42, 1.78, 27.19 ppm; 5.05 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 11 + HG2 PRO 11 OK 100 100 - 100 - 3.8=100 HA PRO 11 - HG3 ARG 25 OK 41 79 - 53 - 36=7, 2.3/52=7, 36/1.8=6...(18) HA PRO 11 - HG2 ARG 25 OK 38 74 - 52 - 36=7, 2.3/52=6, 36/1.8=6...(18) Peak 58 from cnoeabs.peaks (2.25, 1.78, 27.19 ppm; 3.86 A): 3 out of 24 assignments used, quality = 1.00: * HB2 PRO 11 + HG2 PRO 11 OK 100 100 - 100 - 2.3=100 HG2 GLN 71 + HG2 PRO 11 OK 55 92 - 60 - 50/2.3=8, 41/3.8=7...(26) HB2 PRO 11 + HG3 ARG 25 OK 46 79 - 58 - 1.8/52=6, 2.3/68=6...(27) HB2 PRO 11 - HG2 ARG 25 OK 43 74 - 58 - 1.8/52=6, 2.3/68=5, 44=5...(27) HB VAL 78 - HG2 PRO 11 OK 41 85 - 48 - 66/1.8=5, ~8862=5...(21) HG3 GLU 49 - HG2 PRO 11 OK 30 78 - 39 - 1618=5, 1.8/1611=5...(18) HG2 GLU 56 - HG2 PRO 11 OK 24 100 - 24 - 66/1.8=3, 50/2.3=3...(9) HB3 MET 42 - HG2 PRO 11 OK 18 65 - 27 - 8002/2.3=3, ~8001=3...(13) HG2 GLU 56 - HG3 ARG 25 OK 18 78 - 23 - 8308/3.9=3, 1862/2.9=3...(7) HG2 GLU 56 - HG2 ARG 25 OK 16 73 - 23 - 8308/3.9=3, 1862/2.9=3...(7) HB VAL 50 - HG2 PRO 11 OK 15 68 - 21 - 2.1/8158=4, 66/1.8=2...(9) HB2 ARG 16 - HG2 PRO 11 OK 13 73 - 18 - ~8566=2, 50/2.3=2...(5) HB VAL 50 - HG3 ARG 25 poor 7 47 - 16 - 2.1/8158=3, ~8163=2...(8) HB VAL 50 - HG2 ARG 25 poor 7 43 - 15 - ~8163=2, ~8158=2...(8) HG3 GLU 49 - HG3 ARG 25 lone 5 55 - 9 - 1618=1, 1.8/1611=1, 3.0/1597=1 HG3 GLU 49 - HG2 ARG 25 lone 5 51 - 9 - 1618=1 HB VAL 78 - HG3 ARG 25 lone 3 61 - 5 - HG2 GLN 71 - HG3 ARG 25 lone 3 67 - 4 - HB3 MET 42 - HG3 ARG 25 lone 3 45 - 6 - HB VAL 78 - HG2 ARG 25 lone 3 56 - 5 - HG2 GLN 71 - HG2 ARG 25 lone 2 62 - 4 - HB3 MET 42 - HG2 ARG 25 lone 2 41 - 6 - HB2 ARG 16 - HG3 ARG 25 lone 2 51 - 3 - HB2 ARG 16 - HG2 ARG 25 lone 1 47 - 3 - Peak 59 from cnoeabs.peaks (1.89, 1.78, 27.19 ppm; 2.89 A): 1 out of 36 assignments used, quality = 1.00: * HB3 PRO 11 + HG2 PRO 11 OK 100 100 - 100 - 2.3=100 HB2 ARG 25 - HG3 ARG 25 OK 39 41 - 97 - 2.9=95, 3.0/632=6...(18) HB ILE 33 - HG2 PRO 11 OK 38 97 - 39 - 67/1.8=4, ~8566=4...(18) HB2 GLN 71 - HG2 PRO 11 OK 36 97 - 38 - 67/1.8=4, 2365/2.3=4...(20) HB2 ARG 25 - HG2 ARG 25 OK 36 37 - 97 - 2.9=95, 3.0/632=6...(18) HB3 PRO 11 - HG3 ARG 25 OK 29 79 - 36 - 52=4, 2.3/68=3, 52/1.8=3...(16) HB3 PRO 11 - HG2 ARG 25 OK 27 74 - 36 - 52=4, 52/1.8=3, 2.3/68=3...(16) HB2 PRO 43 - HG2 PRO 11 OK 17 85 - 20 - 67/1.8=2, ~1512=1...(6) HB3 LYS 84 - HG2 PRO 11 OK 16 89 - 18 - 2868=2, 67/1.8=2...(4) HB3 ARG 66 - HG2 PRO 11 OK 16 76 - 21 - 2222=2, 67/1.8=2...(9) HB2 PRO 43 - HG3 ARG 25 OK 16 61 - 26 - ~648=2, 1500/3.9=2...(11) HB2 PRO 43 - HG2 ARG 25 OK 14 56 - 26 - ~648=2, 1500/3.9=2...(11) QE MET 42 - HG2 PRO 11 OK 14 87 - 16 - 8006/2.3=4, 67/1.8=2...(6) HB2 ARG 25 - HG2 PRO 11 OK 12 60 - 20 - 1.8/652=3, 67/1.8=2...(9) HB2 MET 59 - HG2 PRO 11 lone 7 97 - 7 - 67/1.8=1 HB VAL 67 - HG2 PRO 11 lone 6 98 - 6 - HB ILE 33 - HG3 ARG 25 lone 4 73 - 6 - ~7751=1 HB3 GLU 72 - HG2 PRO 11 lone 4 93 - 4 - HB ILE 33 - HG2 ARG 25 lone 4 68 - 5 - ~7751=1 HB2 MET 59 - HG3 ARG 25 lone 3 73 - 4 - HB3 LYS 84 - HG3 ARG 25 lone 3 64 - 4 - HB2 MET 59 - HG2 ARG 25 lone 3 68 - 4 - HB3 LYS 84 - HG2 ARG 25 lone 3 59 - 4 - QE MET 42 - HG3 ARG 25 lone 2 62 - 4 - 7993/4.8=1 HB3 ARG 66 - HG3 ARG 25 lone 2 53 - 4 - QE MET 42 - HG2 ARG 25 lone 2 58 - 3 - 7993/4.8=1 HB3 ARG 66 - HG2 ARG 25 lone 2 49 - 4 - HB VAL 67 - HG3 ARG 25 lone 1 75 - 2 - HB2 GLN 71 - HG3 ARG 25 lone 1 74 - 2 - HB VAL 67 - HG2 ARG 25 lone 1 70 - 2 - HB2 GLN 71 - HG2 ARG 25 lone 1 69 - 2 - HB3 GLU 72 - HG3 ARG 25 lone 1 69 - 1 - HB3 GLU 72 - HG2 ARG 25 lone 1 64 - 1 - HB2 HIS 4 - HG2 PRO 11 lone 1 83 - 1 - HB2 HIS 4 - HG3 ARG 25 lone 0 59 - 0 - HB2 HIS 4 - HG2 ARG 25 lone 0 54 - 0 - Peak 60 from cnoeabs.peaks (1.78, 1.78, 27.19 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 11 + HG2 PRO 11 OK 100 100 - 100 HG3 ARG 25 + HG3 ARG 25 OK 67 67 - 100 HG2 ARG 25 + HG2 ARG 25 OK 58 58 - 100 Peak 61 from cnoeabs.peaks (1.95, 1.78, 27.19 ppm; 2.91 A): 1 out of 48 assignments used, quality = 1.00: * HG3 PRO 11 + HG2 PRO 11 OK 100 100 - 100 - 1.8=100 HB2 ARG 25 - HG3 ARG 25 OK 42 43 - 98 - 2.9=97, 3.0/632=6...(18) HB2 ARG 25 - HG2 ARG 25 OK 38 39 - 98 - 2.9=97, 3.0/632=6...(18) HG3 PRO 11 - HG3 ARG 25 OK 29 79 - 37 - 68=5, 68/1.8=4, 2.3/52=3...(15) HG3 PRO 11 - HG2 ARG 25 OK 27 74 - 37 - 68=5, 68/1.8=4, 2.3/52=3...(15) HB VAL 81 - HG2 PRO 11 OK 24 92 - 26 - 2.1/8897=4, 2732/2.3=2...(14) HG3 PRO 43 - HG2 PRO 11 OK 20 99 - 21 - 53/2.3=3, 29/2.3=2...(9) HB2 GLU 75 - HG2 PRO 11 OK 18 73 - 24 - 53/2.3=2, 3.0/62=2...(11) HB2 ARG 65 - HG3 ARG 25 OK 17 79 - 22 - 2154/3.0=3, 2154/3.0=3...(5) HG2 GLU 75 - HG2 PRO 11 OK 17 90 - 19 - 2507/2.3=3, 53/2.3=2...(6) HG3 PRO 43 - HG3 ARG 25 OK 16 77 - 21 - 1525/2.9=3, 2.3/642=1...(7) HB2 ARG 65 - HG2 ARG 25 OK 16 73 - 22 - 2154/3.0=3, 2154/3.0=3...(5) HG3 PRO 43 - HG2 ARG 25 OK 15 71 - 21 - 1525/2.9=3, 2.3/642=1...(7) HB2 ARG 25 - HG2 PRO 11 OK 13 63 - 21 - 1.8/652=3, 53/2.3=2...(11) HB2 ARG 65 - HG2 PRO 11 OK 12 100 - 12 - ~8940=2, 53/2.3=1...(4) HB3 LYS 80 - HG3 ARG 25 OK 12 78 - 15 - 2646/3.9=2, 2649/2.9=1 HB3 LYS 80 - HG2 PRO 11 OK 11 100 - 11 - ~8940=2, 53/2.3=1...(4) HB3 LYS 80 - HG2 ARG 25 OK 11 73 - 15 - 2646/3.9=2, 2649/2.9=1 HB2 GLU 56 - HG2 PRO 11 poor 9 65 - 14 - 1846/2.3=1, ~1854=1, 53/2.3=1 HB VAL 69 - HG2 PRO 11 lone 7 99 - 7 - ~8618=1 QE MET 59 - HG2 PRO 11 lone 5 96 - 5 - 1942/2.3=2 HB2 GLU 56 - HG3 ARG 25 poor 5 45 - 11 - 1847/2.9=1, 8306/3.9=1 HB2 GLU 56 - HG2 ARG 25 poor 4 41 - 11 - 1847/2.9=1, 8306/3.9=1 HB3 ARG 36 - HG2 PRO 11 lone 3 76 - 5 - HB VAL 81 - HG3 ARG 25 lone 3 67 - 5 - HB VAL 81 - HG2 ARG 25 lone 3 62 - 5 - HB VAL 69 - HG3 ARG 25 lone 3 77 - 3 - HB3 ARG 63 - HG2 PRO 11 lone 3 60 - 4 - QE MET 82 - HG2 PRO 11 lone 3 71 - 4 - HB VAL 69 - HG2 ARG 25 lone 2 72 - 3 - QE MET 59 - HG3 ARG 25 lone 2 72 - 3 - 1942/2.9=1 QE MET 59 - HG2 ARG 25 lone 2 66 - 3 - 1942/2.9=1 HB3 ARG 36 - HG3 ARG 25 lone 2 53 - 4 - HB3 ARG 36 - HG2 ARG 25 lone 2 49 - 4 - HB3 ARG 63 - HG3 ARG 25 lone 2 41 - 4 - HG2 GLU 13 - HG2 PRO 11 lone 2 83 - 2 - HB3 ARG 63 - HG2 ARG 25 lone 2 37 - 4 - HG2 GLU 75 - HG3 ARG 25 lone 1 66 - 1 - HG2 GLU 75 - HG2 ARG 25 lone 1 61 - 1 - QE MET 82 - HG3 ARG 25 lone 1 49 - 1 - HB2 GLU 75 - HG3 ARG 25 lone 1 51 - 1 - QE MET 82 - HG2 ARG 25 lone 1 45 - 1 - HB2 GLU 75 - HG2 ARG 25 lone 1 47 - 1 - HB3 HIS 4 - HG2 PRO 11 lone 1 63 - 1 - HG2 GLU 13 - HG3 ARG 25 lone 0 59 - 1 - HG2 GLU 13 - HG2 ARG 25 lone 0 54 - 1 - HB3 HIS 4 - HG3 ARG 25 lone 0 43 - 0 - HB3 HIS 4 - HG2 ARG 25 lone 0 39 - 0 - Peak 62 from cnoeabs.peaks (3.71, 1.78, 27.19 ppm; 3.93 A): 1 out of 18 assignments used, quality = 1.00: * HD2 PRO 11 + HG2 PRO 11 OK 100 100 - 100 - 2.3=100 HD2 PRO 11 - HG3 ARG 25 OK 44 79 - 56 - 20=7, 2.3/68=6, 20/1.8=5...(24) HD2 PRO 11 - HG2 ARG 25 OK 41 74 - 55 - 20=7, 20/1.8=6, 2.3/68=5...(24) HA GLU 75 - HG2 PRO 11 OK 40 97 - 41 - 2489/2.3=7, 70/1.8=6...(17) HA VAL 81 - HG2 PRO 11 OK 37 87 - 43 - 3.2/8897=7, 70/1.8=6...(20) HA ALA 39 - HG2 PRO 11 OK 26 95 - 27 - 7934/2.3=5, 70/1.8=4...(9) HA2 GLY 58 - HG2 PRO 11 OK 11 93 - 12 - 70/1.8=2, ~1890=2...(5) HA ILE 19 - HG2 PRO 11 poor 10 78 - 12 - 4.1/7404=2, 70/1.8=1...(4) HA VAL 81 - HG3 ARG 25 poor 6 62 - 10 - 3.2/8897=1 HA VAL 81 - HG2 ARG 25 poor 6 58 - 10 - 3.2/8897=1 HA ILE 19 - HG3 ARG 25 lone 5 55 - 9 - 7378/4.8=2, 4.6/311=1 HA ILE 19 - HG2 ARG 25 lone 4 51 - 9 - 7378/4.8=2, 4.6/311=1 HA GLU 75 - HG3 ARG 25 lone 3 73 - 4 - HA GLU 75 - HG2 ARG 25 lone 3 68 - 4 - HA ALA 39 - HG3 ARG 25 lone 2 70 - 3 - HA ALA 39 - HG2 ARG 25 lone 2 65 - 3 - HA2 GLY 58 - HG3 ARG 25 lone 1 69 - 2 - HA2 GLY 58 - HG2 ARG 25 lone 1 64 - 2 - Peak 63 from cnoeabs.peaks (4.03, 1.78, 27.19 ppm; 4.10 A): 4 out of 30 assignments used, quality = 1.00: * HD3 PRO 11 + HG2 PRO 11 OK 100 100 - 100 - 2.3=100 HA ILE 33 + HG2 PRO 11 OK 51 100 - 52 - 998/2.3=7, 71/1.8=6...(21) HA ALA 79 + HG2 PRO 11 OK 46 100 - 47 - 2.1/8869=8, 71/1.8=5...(18) HD3 PRO 11 + HG3 ARG 25 OK 46 79 - 59 - 28=7, 2.3/68=6, 1.8/20=6...(27) HD3 PRO 11 - HG2 ARG 25 OK 43 74 - 59 - 28=6, 2.3/68=6, 1.8/20=6...(28) HA ALA 61 - HG2 PRO 11 OK 31 89 - 35 - 8443=6, ~1981=4, ~6806=4...(14) HA2 GLY 32 - HG2 PRO 11 OK 29 99 - 29 - ~7250=6, 1.8/7689=3...(12) HA THR 30 - HG2 PRO 11 OK 21 100 - 21 - 71/1.8=2, 23/2.3=2...(9) HA ALA 48 - HG2 PRO 11 OK 19 97 - 19 - ~8110=2, 3.6/6616=2...(10) HA PHE 74 - HG2 PRO 11 OK 13 100 - 13 - 23/2.3=2, 71/1.8=2...(4) HA3 GLY 44 - HG2 PRO 11 OK 12 83 - 15 - 4.9/8070=2, ~6569=2...(8) HA ARG 63 - HG2 PRO 11 lone 9 100 - 9 - 71/1.8=1, 23/2.3=1 HA ILE 33 - HG3 ARG 25 poor 9 79 - 11 - ~7751=2, 3.2/7751=2 HA3 GLY 44 - HG3 ARG 25 poor 8 59 - 14 - ~646=1, ~8055=1, ~636=1...(8) HA ILE 33 - HG2 ARG 25 poor 8 73 - 11 - ~7751=2, 3.2/7751=2 HA3 GLY 44 - HG2 ARG 25 poor 8 54 - 14 - ~646=1, ~8055=1, ~636=1...(7) HA THR 30 - HG3 ARG 25 lone 6 79 - 8 - 2457/4.8=1 HA ARG 63 - HG3 ARG 25 lone 6 79 - 7 - 2041/1.8=2 HA THR 30 - HG2 ARG 25 lone 6 73 - 8 - 2457/4.8=1 HA ARG 63 - HG2 ARG 25 lone 6 73 - 7 - 2041/1.8=1 HA PHE 74 - HG3 ARG 25 lone 5 79 - 6 - 2457/4.8=1 HA PHE 74 - HG2 ARG 25 lone 5 74 - 6 - 2457/4.8=1 HA2 GLY 32 - HG3 ARG 25 lone 5 77 - 6 - HA2 GLY 32 - HG2 ARG 25 lone 4 71 - 6 - HA ALA 61 - HG3 ARG 25 lone 4 64 - 6 - HA ALA 79 - HG3 ARG 25 lone 4 79 - 4 - HA ALA 61 - HG2 ARG 25 lone 3 59 - 5 - HA ALA 79 - HG2 ARG 25 lone 3 73 - 4 - HA ALA 48 - HG3 ARG 25 lone 2 74 - 3 - HA ALA 48 - HG2 ARG 25 lone 2 69 - 3 - Peak 65 from cnoeabs.peaks (4.42, 1.95, 27.19 ppm; 6.21 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 11 + HG3 PRO 11 OK 100 100 - 100 - 3.8=100 Peak 66 from cnoeabs.peaks (2.25, 1.95, 27.19 ppm; 3.99 A): 3 out of 8 assignments used, quality = 1.00: * HB2 PRO 11 + HG3 PRO 11 OK 100 100 - 100 - 2.3=100 HG2 GLN 71 + HG3 PRO 11 OK 57 92 - 63 - 50/2.3=8, 41/3.8=7...(26) HB VAL 78 + HG3 PRO 11 OK 45 85 - 54 - 2.1/8862=8, 50/2.3=5...(24) HG2 GLU 56 - HG3 PRO 11 OK 27 100 - 27 - 50/2.3=3, ~1868=3...(9) HG3 GLU 49 - HG3 PRO 11 OK 26 78 - 34 - 1618/1.8=4, ~1611=4...(15) HB3 MET 42 - HG3 PRO 11 OK 20 65 - 31 - 8002/2.3=3, ~8001=3...(16) HB VAL 50 - HG3 PRO 11 OK 15 68 - 21 - ~8158=3, ~8163=1...(8) HB2 ARG 16 - HG3 PRO 11 OK 14 73 - 19 - ~8566=2, 50/2.3=2...(5) Peak 67 from cnoeabs.peaks (1.89, 1.95, 27.19 ppm; 2.96 A): 1 out of 12 assignments used, quality = 1.00: * HB3 PRO 11 + HG3 PRO 11 OK 100 100 - 100 - 2.3=100 HB ILE 33 - HG3 PRO 11 OK 38 97 - 40 - ~8565=4, ~8566=4...(19) HB2 GLN 71 - HG3 PRO 11 OK 38 97 - 39 - 2365/2.3=4, ~2382=4...(20) HB2 PRO 43 - HG3 PRO 11 OK 21 85 - 25 - 1.8/1512=3, 2.3/1520=2...(11) HB2 ARG 25 - HG3 PRO 11 OK 17 60 - 28 - 2.9/68=3, 2.9/68=3...(12) HB3 LYS 84 - HG3 PRO 11 OK 14 89 - 16 - 1.8/68=2, 2868/1.8=2...(4) HB3 ARG 66 - HG3 PRO 11 OK 14 76 - 18 - 1.8/68=2, 2222/1.8=1...(8) QE MET 42 - HG3 PRO 11 OK 13 87 - 15 - 8006/2.3=5, 1468/2.3=1...(6) HB2 MET 59 - HG3 PRO 11 OK 11 97 - 11 - 1.8/1922=1, 1913=1 HB VAL 67 - HG3 PRO 11 lone 4 98 - 4 - HB3 GLU 72 - HG3 PRO 11 lone 4 93 - 4 - HB2 HIS 4 - HG3 PRO 11 lone 1 83 - 1 - Peak 68 from cnoeabs.peaks (1.78, 1.95, 27.19 ppm; 3.19 A): 1 out of 10 assignments used, quality = 1.00: * HG2 PRO 11 + HG3 PRO 11 OK 100 100 - 100 - 1.8=100 HG3 ARG 25 - HG3 PRO 11 OK 39 92 - 42 - 52/2.3=4, 20/2.3=3, 61=3...(21) HG2 ARG 25 - HG3 PRO 11 OK 36 87 - 42 - 52/2.3=4, 20/2.3=3...(21) HB3 GLU 49 - HG3 PRO 11 OK 26 100 - 26 - ~1597=3, 52/2.3=3...(13) HB2 ARG 66 - HG3 PRO 11 OK 22 99 - 22 - 52/2.3=2, 8544/2.3=2...(9) HB2 LYS 84 - HG3 PRO 11 OK 19 98 - 19 - 52/2.3=2, 1.8/67=2...(6) HB2 ARG 31 - HG3 PRO 11 OK 11 100 - 11 - 52/2.3=1, 28/2.3=1, 20/2.3=1 HB3 ARG 31 - HG3 PRO 11 OK 11 100 - 11 - 52/2.3=1, 28/2.3=1, 20/2.3=1 HB3 LYS 21 - HG3 PRO 11 lone 6 96 - 6 - QE MET 76 - HG3 PRO 11 lone 6 100 - 6 - Peak 69 from cnoeabs.peaks (1.95, 1.95, 27.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 11 + HG3 PRO 11 OK 100 100 - 100 Peak 70 from cnoeabs.peaks (3.71, 1.95, 27.19 ppm; 4.23 A): 1 out of 6 assignments used, quality = 1.00: * HD2 PRO 11 + HG3 PRO 11 OK 100 100 - 100 - 2.3=100 HA GLU 75 - HG3 PRO 11 OK 45 97 - 47 - 2489/2.3=7, 30/2.3=7...(19) HA VAL 81 - HG3 PRO 11 OK 42 87 - 49 - 30/2.3=6, ~8897=5...(22) HA ALA 39 - HG3 PRO 11 OK 28 95 - 30 - 7934/2.3=5, 30/2.3=4...(11) HA2 GLY 58 - HG3 PRO 11 OK 14 93 - 15 - ~1890=2, 30/2.3=2...(8) HA ILE 19 - HG3 PRO 11 poor 10 78 - 12 - 54/2.3=2, 30/2.3=1, 62/1.8=1 Peak 71 from cnoeabs.peaks (4.03, 1.95, 27.19 ppm; 4.13 A): 3 out of 10 assignments used, quality = 1.00: * HD3 PRO 11 + HG3 PRO 11 OK 100 100 - 100 - 2.3=100 HA ILE 33 + HG3 PRO 11 OK 49 100 - 49 - 998/2.3=7, 23/2.3=6...(18) HA ALA 79 + HG3 PRO 11 OK 45 100 - 46 - ~8869=6, 8866/1.8=6...(17) HA ALA 61 - HG3 PRO 11 OK 30 89 - 34 - 8443/1.8=5, ~1981=4...(15) HA2 GLY 32 - HG3 PRO 11 OK 28 99 - 28 - ~7250=6, ~7689=3...(12) HA THR 30 - HG3 PRO 11 OK 19 100 - 19 - 23/2.3=2, 7659/1.8=2...(9) HA ALA 48 - HG3 PRO 11 OK 16 97 - 17 - ~8110=2, 8866/1.8=2...(8) HA PHE 74 - HG3 PRO 11 OK 14 100 - 14 - 3.6/7047=2, 23/2.3=2...(4) HA3 GLY 44 - HG3 PRO 11 OK 12 83 - 15 - 3.0/6569=3, 4.7/1496=2...(6) HA ARG 63 - HG3 PRO 11 OK 11 100 - 10 - 23/2.3=1 Peak 73 from cnoeabs.peaks (8.55, 4.58, 51.74 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 12 + HA ASN 12 OK 100 100 - 100 - 3.0=100 H VAL 69 - HA ASN 12 OK 34 99 - 34 - 8628/3.0=10, 82/3.0=7...(8) H LEU 35 - HA ASN 12 OK 12 99 - 12 - ~1065=3, 82/3.0=2...(5) Peak 74 from cnoeabs.peaks (4.58, 4.58, 51.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 12 + HA ASN 12 OK 100 100 - 100 Peak 75 from cnoeabs.peaks (3.36, 4.58, 51.74 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 12 + HA ASN 12 OK 100 100 - 100 - 3.0=100 HD3 ARG 66 - HA ASN 12 OK 20 81 - 24 - 3.7/2212=4, 3.7/2221=4...(10) HB3 CYS 54 - HA ASN 12 lone 10 98 - 10 - 6019/3.0=2, 6040/3.6=2...(5) Peak 76 from cnoeabs.peaks (3.01, 4.58, 51.74 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 12 + HA ASN 12 OK 100 100 - 100 - 3.0=100 HB2 ASN 28 - HA ASN 12 OK 44 97 - 46 - 90=10, 85/3.0=8...(16) HB2 TYR 60 - HA ASN 12 OK 11 100 - 11 - 85/3.0=2, 6020/3.0=2...(6) HE3 LYS 26 - HA ASN 12 lone 1 60 - 2 - Peak 79 from cnoeabs.peaks (8.66, 4.58, 51.74 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 13 + HA ASN 12 OK 100 100 - 100 - 3.6=100 Peak 80 from cnoeabs.peaks (8.13, 4.58, 51.74 ppm; 5.44 A): 2 out of 4 assignments used, quality = 0.85: * H ALA 15 + HA ASN 12 OK 81 100 - 81 - 6069/3.6=40, 2.9/81=27...(8) H ALA 39 + HA ASN 12 OK 18 97 - 19 - 6050/3.6=8, 7259/3.0=5, 180/81=1 H HIS 23 - HA ASN 12 lone 9 100 - 9 - 7259/3.0=3, 6050/3.6=3 H SER 24 - HA ASN 12 lone 4 57 - 6 - 7259/3.0=3 Peak 81 from cnoeabs.peaks (1.51, 4.58, 51.74 ppm; 4.09 A): 2 out of 3 assignments used, quality = 0.65: * QB ALA 15 + HA ASN 12 OK 53 100 - 53 - 7270/3.0=25, 2.9/80=14...(6) HG13 ILE 33 + HA ASN 12 OK 27 100 - 27 - 7251/3.0=12, ~7704=4...(6) HG LEU 17 - HA ASN 12 lone 8 92 - 9 - 7251/3.0=3, ~7348=2, 7257/4.4=1 Peak 82 from cnoeabs.peaks (8.55, 3.36, 37.54 ppm; 5.07 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 12 + HB2 ASN 12 OK 100 100 - 100 - 4.0=100 H VAL 69 - HB2 ASN 12 OK 38 99 - 39 - 8628/1.8=15, 73/3.0=9...(7) H LEU 35 - HB2 ASN 12 lone 9 99 - 9 - 73/3.0=3, 89/1.8=2, 6038/4.3=2 Peak 83 from cnoeabs.peaks (4.58, 3.36, 37.54 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 12 + HB2 ASN 12 OK 100 100 - 100 - 3.0=100 HA ARG 66 - HB2 ASN 12 OK 24 100 - 24 - 90/1.8=4, 6018/4.0=4...(11) HA MET 82 - HB2 ASN 12 OK 16 100 - 16 - 6039/4.3=3, 90/1.8=3...(7) Peak 84 from cnoeabs.peaks (3.36, 3.36, 37.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 12 + HB2 ASN 12 OK 100 100 - 100 Peak 85 from cnoeabs.peaks (3.01, 3.36, 37.54 ppm; 3.11 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 12 + HB2 ASN 12 OK 100 100 - 100 - 1.8=100 HB2 ASN 28 - HB2 ASN 12 OK 43 97 - 45 - 91=13, 76/3.0=6, ~857=5...(15) HB2 TYR 60 - HB2 ASN 12 lone 10 100 - 10 - 76/3.0=2, 6035/3.5=2...(7) HE3 LYS 26 - HB2 ASN 12 lone 1 60 - 1 - Peak 86 from cnoeabs.peaks (6.80, 3.36, 37.54 ppm; 5.15 A): 1 out of 4 assignments used, quality = 1.00: * HD21 ASN 12 + HB2 ASN 12 OK 100 100 - 100 - 3.5=100 HD21 ASN 28 - HB2 ASN 12 OK 30 60 - 50 - 3.5/85=13, ~6335=10...(9) HE21 GLN 83 - HB2 ASN 12 OK 13 100 - 13 - 1.7/87=4, 6036/3.5=3...(4) HD2 HIS 68 - HB2 ASN 12 lone 6 100 - 6 - 93/1.8=2, 6939/82=1 Peak 87 from cnoeabs.peaks (7.61, 3.36, 37.54 ppm; 4.51 A): 1 out of 4 assignments used, quality = 1.00: * HD22 ASN 12 + HB2 ASN 12 OK 100 100 - 100 - 3.5=100 HE22 GLN 83 - HB2 ASN 12 OK 11 95 - 11 - 1.7/86=3, 6030/3.5=2...(4) H MET 27 - HB2 ASN 12 lone 8 97 - 8 - 5.5/7560=2, 94/1.8=2, ~7602=1 H MET 59 - HB2 ASN 12 lone 5 100 - 4 - 94/1.8=2 Peak 88 from cnoeabs.peaks (8.66, 3.36, 37.54 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.90: * H GLU 13 + HB2 ASN 12 OK 90 100 - 90 - 4.3=77, 79/3.0=33...(7) Peak 89 from cnoeabs.peaks (8.55, 3.01, 37.54 ppm; 4.27 A): 2 out of 6 assignments used, quality = 1.00: * H ASN 12 + HB3 ASN 12 OK 100 100 - 100 - 4.0=100 H VAL 69 + HB2 ASN 28 OK 60 89 - 68 - 8628=23, 8627/1.8=19...(10) H VAL 69 - HB3 ASN 12 OK 44 99 - 44 - 8628=14, 3.6/8598=8...(11) H ASN 12 - HB2 ASN 28 OK 41 92 - 44 - 6020=13, 3.0/76=11...(8) H LEU 35 - HB2 ASN 28 poor 9 90 - 10 - 7605/1.8=3, 6438/8574=2 H LEU 35 - HB3 ASN 12 lone 9 99 - 9 - 73/3.0=2, 82/1.8=2, 6038/4.3=1 Peak 90 from cnoeabs.peaks (4.58, 3.01, 37.54 ppm; 3.62 A): 2 out of 6 assignments used, quality = 1.00: * HA ASN 12 + HB3 ASN 12 OK 100 100 - 100 - 3.0=100 HA ASN 12 + HB2 ASN 28 OK 47 92 - 51 - 76=14, 3.0/85=9...(17) HA ARG 66 - HB3 ASN 12 OK 22 100 - 22 - 83/1.8=6, 6018/4.0=3...(9) HA MET 82 - HB3 ASN 12 OK 16 100 - 16 - 83/1.8=4, 6039/4.3=3...(7) HA MET 82 - HB2 ASN 28 poor 9 91 - 10 - 2749/4.3=3, ~861=2...(5) HA ARG 66 - HB2 ASN 28 lone 3 92 - 4 - 8570/8574=1 Peak 91 from cnoeabs.peaks (3.36, 3.01, 37.54 ppm; 3.10 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ASN 12 + HB3 ASN 12 OK 100 100 - 100 - 1.8=100 HB2 ASN 12 - HB2 ASN 28 OK 41 92 - 45 - 85=14, 3.0/76=6, ~857=5...(15) HD3 ARG 66 - HB3 ASN 12 OK 11 81 - 14 - 75/3.0=3, 6019/4.0=2...(7) HB3 CYS 54 - HB3 ASN 12 lone 8 98 - 8 - 75/3.0=2, 6034/3.5=1...(5) HB3 CYS 54 - HB2 ASN 28 lone 1 88 - 2 - HD3 ARG 66 - HB2 ASN 28 lone 1 69 - 2 - Peak 92 from cnoeabs.peaks (3.01, 3.01, 37.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 12 + HB3 ASN 12 OK 100 100 - 100 HB2 ASN 28 + HB2 ASN 28 OK 86 86 - 100 Peak 93 from cnoeabs.peaks (6.80, 3.01, 37.54 ppm; 4.25 A): 2 out of 8 assignments used, quality = 1.00: * HD21 ASN 12 + HB3 ASN 12 OK 100 100 - 100 - 3.5=100 HD21 ASN 28 + HB2 ASN 28 OK 50 50 - 100 - 3.5=100 HD21 ASN 12 - HB2 ASN 28 OK 38 92 - 42 - 6029=12, 3.5/85=10...(9) HD21 ASN 28 - HB3 ASN 12 OK 29 60 - 49 - 1.7/6335=10, 3.5/857=8...(13) HD2 HIS 68 - HB2 ASN 28 OK 17 91 - 19 - 4.7/8598=13, 859/1.8=2...(5) HE21 GLN 83 - HB3 ASN 12 OK 12 100 - 11 - 86/1.8=3, ~87=2...(4) HD2 HIS 68 - HB3 ASN 12 lone 10 100 - 10 - 4.7/8598=6, 6939/8628=1 HE21 GLN 83 - HB2 ASN 28 lone 8 92 - 8 - 1.7/94=2 Peak 94 from cnoeabs.peaks (7.61, 3.01, 37.54 ppm; 4.18 A): 1 out of 8 assignments used, quality = 1.00: * HD22 ASN 12 + HB3 ASN 12 OK 100 100 - 100 - 3.5=100 HD22 ASN 12 - HB2 ASN 28 OK 40 92 - 43 - 6035=12, 3.5/85=10...(9) H MET 27 - HB2 ASN 28 OK 23 86 - 27 - 4.7/6321=16, ~7601=7, 2.9/7602=4 H MET 59 - HB2 ASN 28 OK 15 92 - 16 - 6313/3.9=5, 4.6/6798=4...(5) H MET 27 - HB3 ASN 12 OK 11 97 - 11 - 4.7/6321=5, 87/1.8=2, 2.9/7602=1 HE22 GLN 83 - HB3 ASN 12 OK 10 95 - 10 - 87/1.8=3, 6030/3.5=2...(4) H MET 59 - HB3 ASN 12 lone 8 100 - 8 - 4.6/6798=2, 87/1.8=1 HE22 GLN 83 - HB2 ASN 28 lone 8 83 - 9 - ~859=1, 1.7/6329=1, ~6330=1 Peak 95 from cnoeabs.peaks (8.66, 3.01, 37.54 ppm; 4.02 A): 2 out of 2 assignments used, quality = 0.94: * H GLU 13 + HB3 ASN 12 OK 92 100 - 92 - 4.3=80, 88/1.8=38...(5) H GLU 13 + HB2 ASN 28 OK 27 92 - 30 - 6041=10, 3.6/76=8...(4) Peak 96 from cnoeabs.peaks (8.66, 3.56, 61.09 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 13 + HA GLU 13 OK 100 100 - 100 - 2.9=100 Peak 97 from cnoeabs.peaks (3.56, 3.56, 61.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 13 + HA GLU 13 OK 100 100 - 100 Peak 98 from cnoeabs.peaks (1.98, 3.56, 61.09 ppm; 3.56 A): 2 out of 15 assignments used, quality = 1.00: * HB2 GLU 13 + HA GLU 13 OK 100 100 - 100 - 3.0=100 HG2 GLU 13 + HA GLU 13 OK 85 97 - 88 - 4.1=65, 120/2.9=19...(14) HB2 ARG 63 - HA GLU 13 OK 29 100 - 29 - 107=5, 1.8/107=4...(9) HB3 ARG 63 - HA GLU 13 OK 29 100 - 29 - 107=5, 1.8/107=4...(9) HB2 GLU 14 - HA GLU 13 OK 21 96 - 23 - 144/3.6=7, 3.0/7267=4...(7) HG3 PRO 43 - HA GLU 13 OK 18 73 - 25 - 1.8/101=3, 2.3/101=3...(14) HB3 GLU 14 - HA GLU 13 OK 15 65 - 23 - 144/3.6=6, 3.0/7267=4...(6) HB2 GLU 75 - HA GLU 13 OK 11 99 - 11 - 4.1/103=2, 1.8/8962=2 HG2 GLU 75 - HA GLU 13 lone 9 92 - 10 - 5.0/103=2, 3.0/8962=1 HB2 ARG 65 - HA GLU 13 poor 8 63 - 13 - 4.0/102=3, 2148/3.6=2, 1.8/101=2 HB2 LEU 20 - HA GLU 13 lone 8 89 - 9 - 3.0/7267=2, 6061/3.6=1 HB ILE 19 - HA GLU 13 lone 7 100 - 6 - HG12 ILE 19 - HA GLU 13 lone 5 100 - 5 - HB2 LYS 21 - HA GLU 13 lone 3 100 - 3 - HB3 HIS 4 - HA GLU 13 lone 1 100 - 1 - Peak 99 from cnoeabs.peaks (2.09, 3.56, 61.09 ppm; 3.56 A): 2 out of 10 assignments used, quality = 1.00: * HB3 GLU 13 + HA GLU 13 OK 100 100 - 100 - 3.0=100 HG3 GLU 13 + HA GLU 13 OK 80 92 - 87 - 4.1=65, 127/2.9=16...(14) HB2 MET 82 - HA GLU 13 OK 31 100 - 31 - 114=6, 1.8/8962=6...(15) HB3 PRO 43 - HA GLU 13 OK 27 97 - 28 - 123/4.1=3, 1512/3.0=2...(9) HG2 PRO 43 - HA GLU 13 OK 19 73 - 26 - 1.8/100=2, 111/3.0=2...(14) HB3 ARG 65 - HA GLU 13 poor 9 65 - 13 - 4.0/102=3, 6059/3.6=2...(4) HB3 GLU 75 - HA GLU 13 poor 7 68 - 10 - 4.1/103=2, 1.8/100=1 QE MET 27 - HA GLU 13 lone 6 98 - 6 - HB ILE 38 - HA GLU 13 lone 5 83 - 6 - HB2 LEU 41 - HA GLU 13 lone 2 71 - 2 - Peak 100 from cnoeabs.peaks (1.97, 3.56, 61.09 ppm; 3.64 A): 2 out of 17 assignments used, quality = 1.00: HB2 GLU 13 + HA GLU 13 OK 97 97 - 100 - 3.0=100 * HG2 GLU 13 + HA GLU 13 OK 90 100 - 90 - 4.1=70, 120/2.9=21...(14) HB3 ARG 63 - HA GLU 13 OK 29 98 - 30 - 107=5, 1.8/107=4...(9) HB2 ARG 63 - HA GLU 13 OK 29 97 - 30 - 107=5, 1.8/107=4...(9) HG3 PRO 43 - HA GLU 13 OK 25 95 - 27 - 1.8/101=3, 2.3/101=3...(15) HB2 GLU 14 - HA GLU 13 OK 17 76 - 22 - 6056/3.6=6, 3.0/7267=5...(8) HB2 ARG 65 - HA GLU 13 OK 13 89 - 15 - 2148/3.6=3, 4.0/102=3...(4) HB2 GLU 75 - HA GLU 13 OK 12 100 - 12 - 4.1/103=2, 1.8/8962=2 HG2 GLU 75 - HA GLU 13 OK 11 100 - 10 - 5.0/103=2, 3.0/8962=2 HB3 LYS 80 - HA GLU 13 lone 7 73 - 9 - 3.0/105=2 HB ILE 19 - HA GLU 13 lone 6 95 - 7 - HB2 LEU 20 - HA GLU 13 lone 6 63 - 9 - 3.0/7267=2, 6056/3.6=1 HG12 ILE 19 - HA GLU 13 lone 5 93 - 5 - HB VAL 69 - HA GLU 13 lone 4 68 - 5 - 2.1/8903=1 HB2 LYS 21 - HA GLU 13 lone 3 95 - 3 - HG3 PRO 11 - HA GLU 13 lone 3 83 - 4 - HB3 HIS 4 - HA GLU 13 lone 1 99 - 1 - Peak 101 from cnoeabs.peaks (2.07, 3.56, 61.09 ppm; 3.67 A): 2 out of 10 assignments used, quality = 0.99: HB3 GLU 13 + HA GLU 13 OK 92 92 - 100 - 3.0=100 * HG3 GLU 13 + HA GLU 13 OK 91 100 - 91 - 4.1=71, 127/2.9=19...(14) HB3 PRO 43 - HA GLU 13 OK 30 100 - 30 - 125/4.1=3, 1512/3.0=3...(13) HG2 PRO 43 - HA GLU 13 OK 28 98 - 29 - 1.8/100=3, 1520/3.0=3...(15) HB2 MET 82 - HA GLU 13 OK 27 87 - 31 - 1.8/8962=6, 114=6...(15) HB3 ARG 65 - HA GLU 13 OK 15 96 - 15 - 4.0/102=3, 6059/3.6=3...(4) HB2 LYS 80 - HA GLU 13 poor 8 73 - 10 - 3.0/105=2 QE MET 27 - HA GLU 13 lone 4 73 - 6 - HB3 LYS 26 - HA GLU 13 lone 3 78 - 3 - HB2 GLU 72 - HA GLU 13 lone 2 78 - 3 - Peak 102 from cnoeabs.peaks (8.09, 3.56, 61.09 ppm; 4.56 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 14 + HA GLU 13 OK 100 100 - 100 - 3.6=100 H ASP 18 - HA GLU 13 OK 33 95 - 35 - 4.5/6099=8, 6049/2.9=5...(8) H ARG 65 - HA GLU 13 OK 27 96 - 28 - 6049/2.9=5, 133/4.1=5...(7) H LYS 26 - HA GLU 13 lone 5 68 - 7 - 133/4.1=1, 6049/2.9=1 Peak 103 from cnoeabs.peaks (8.73, 3.56, 61.09 ppm; 5.03 A): 2 out of 2 assignments used, quality = 0.79: * H ARG 16 + HA GLU 13 OK 76 100 - 76 - 6083=30, 6066/3.6=23...(15) H MET 76 + HA GLU 13 OK 14 76 - 18 - 6066/3.6=6, 4.1/8962=2...(6) Peak 104 from cnoeabs.peaks (2.22, 3.56, 61.09 ppm; 4.48 A): 3 out of 10 assignments used, quality = 0.76: * HB2 ARG 16 + HA GLU 13 OK 65 100 - 65 - 4.1/103=19, 1.8/105=15...(12) HG2 GLU 56 + HA GLU 13 OK 24 60 - 40 - 1.8/8315=9, 3.0/1841=8...(7) HB VAL 50 + HA GLU 13 OK 11 100 - 11 - 196/103=2, 195=2, 208/105=1 HB VAL 78 - HA GLU 13 lone 8 100 - 8 - HG2 GLN 71 - HA GLU 13 lone 8 98 - 8 - 1.8/1777=2 HB2 GLU 40 - HA GLU 13 lone 7 83 - 9 - 2.9/7267=3 HG2 GLU 40 - HA GLU 13 lone 6 83 - 8 - 4.1/7267=2 HB2 PRO 11 - HA GLU 13 lone 5 73 - 6 - HG2 GLU 72 - HA GLU 13 lone 4 95 - 4 - HG2 GLU 49 - HA GLU 13 lone 4 71 - 5 - Peak 105 from cnoeabs.peaks (1.45, 3.56, 61.09 ppm; 4.27 A): 5 out of 7 assignments used, quality = 0.88: * HB3 ARG 16 + HA GLU 13 OK 65 100 - 65 - 4.1/103=17, 1.8/104=16...(13) QB ALA 39 + HA GLU 13 OK 36 93 - 39 - 7928=13, 7260/4.1=5...(12) QB ALA 79 + HA GLU 13 OK 22 92 - 24 - 7928=5, 7260/4.1=3...(8) HG3 LYS 80 + HA GLU 13 OK 18 100 - 17 - 7260/4.1=3, 7261/4.1=3...(4) QB ALA 45 + HA GLU 13 OK 16 98 - 16 - 8064/8957=2, 8072/1789=1...(6) HG3 LYS 84 - HA GLU 13 poor 9 78 - 12 - 7260/4.1=2, 7261/4.1=2...(5) HG2 LYS 84 - HA GLU 13 poor 9 78 - 12 - 7260/4.1=2, 7261/4.1=2...(5) Peak 106 from cnoeabs.peaks (8.66, 1.98, 29.91 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 13 + HB2 GLU 13 OK 100 100 - 100 - 4.0=100 H GLU 13 - HB3 ARG 63 OK 24 100 - 25 - 2.9/107=5, 6047=4...(10) H GLU 13 - HB2 ARG 63 OK 24 100 - 24 - 2.9/107=5, 6045=3...(10) Peak 107 from cnoeabs.peaks (3.56, 1.98, 29.91 ppm; 4.15 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 13 + HB2 GLU 13 OK 100 100 - 100 - 3.0=100 HA VAL 53 - HB2 GLU 13 OK 43 100 - 42 - 114/1.8=8, 128/3.0=7...(11) HA GLU 13 - HB2 ARG 63 OK 35 100 - 35 - 2.9/106=5, 98=4...(14) HA GLU 13 - HB3 ARG 63 OK 35 100 - 35 - 2.9/106=5, 98=4...(14) HA VAL 53 - HB2 ARG 63 OK 11 100 - 11 - 1772/4.0=3, 1774/3.0=2 HA VAL 53 - HB3 ARG 63 OK 11 99 - 11 - 1772/4.0=3, 1774/3.0=2 Peak 108 from cnoeabs.peaks (1.98, 1.98, 29.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 13 + HB2 GLU 13 OK 100 100 - 100 HB2 ARG 63 + HB2 ARG 63 OK 100 100 - 100 HB3 ARG 63 + HB3 ARG 63 OK 99 99 - 100 Peak 109 from cnoeabs.peaks (2.09, 1.98, 29.91 ppm; 2.67 A): 2 out of 30 assignments used, quality = 1.00: * HB3 GLU 13 + HB2 GLU 13 OK 100 100 - 100 - 1.8=100 HG3 GLU 13 + HB2 GLU 13 OK 74 92 - 80 - 3.0=70, 127/4.0=6...(12) HB3 PRO 43 - HB2 GLU 13 OK 23 97 - 24 - 1512=2, 123/3.0=2...(6) HB2 MET 82 - HB2 GLU 13 OK 17 100 - 17 - 115=2, 114/3.0=2...(9) HG2 PRO 43 - HB2 GLU 13 OK 17 73 - 23 - 125/3.0=2, 1520=1...(7) HB3 GLU 13 - HB2 ARG 63 OK 16 100 - 16 - 115=2, 3.0/107=2...(5) HB3 GLU 13 - HB3 ARG 63 OK 16 100 - 16 - 115=2, 3.0/107=2...(5) HG3 GLU 13 - HB2 ARG 63 poor 10 91 - 11 - 129=2, 4.1/107=1...(4) HG3 GLU 13 - HB3 ARG 63 poor 10 90 - 11 - 129=2, 4.1/107=1...(4) HB3 ARG 65 - HB2 ARG 63 lone 6 64 - 9 - 4.0/112=1 HB3 ARG 65 - HB3 ARG 63 lone 6 64 - 9 - 4.0/112=1 HB3 ARG 65 - HB2 GLU 13 lone 5 65 - 8 - HB3 PRO 43 - HB3 ARG 63 lone 4 95 - 4 - HB3 PRO 43 - HB2 ARG 63 lone 4 95 - 4 - HB3 GLU 75 - HB2 GLU 13 lone 4 68 - 5 - HB ILE 38 - HB2 GLU 13 lone 3 83 - 3 - QE MET 27 - HB3 ARG 63 lone 3 97 - 3 - 7563/4.7=2 QE MET 27 - HB2 ARG 63 lone 3 97 - 3 - 7563/4.7=2 HG2 PRO 43 - HB3 ARG 63 lone 2 72 - 3 - HG2 PRO 43 - HB2 ARG 63 lone 2 72 - 3 - QE MET 27 - HB2 GLU 13 lone 2 98 - 2 - HB3 GLU 75 - HB2 ARG 63 lone 2 67 - 3 - HB3 GLU 75 - HB3 ARG 63 lone 2 67 - 3 - HB2 MET 82 - HB3 ARG 63 lone 1 99 - 1 - HB2 MET 82 - HB2 ARG 63 lone 1 99 - 1 - HB ILE 38 - HB2 ARG 63 lone 1 81 - 1 - HB ILE 38 - HB3 ARG 63 lone 1 81 - 1 - HB2 LEU 41 - HB2 GLU 13 lone 1 71 - 1 - HB2 LEU 41 - HB2 ARG 63 lone 0 69 - 1 - HB2 LEU 41 - HB3 ARG 63 lone 0 69 - 1 - Peak 110 from cnoeabs.peaks (1.97, 1.98, 29.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 ARG 63 + HB3 ARG 63 OK 97 97 - 100 HB2 GLU 13 + HB2 GLU 13 OK 97 97 - 100 HB2 ARG 63 + HB2 ARG 63 OK 96 96 - 100 Reference assignment not found: HG2 GLU 13 - HB2 GLU 13 Peak 111 from cnoeabs.peaks (2.07, 1.98, 29.91 ppm; 2.66 A): 2 out of 30 assignments used, quality = 0.98: HB3 GLU 13 + HB2 GLU 13 OK 92 92 - 100 - 1.8=100 * HG3 GLU 13 + HB2 GLU 13 OK 80 100 - 80 - 3.0=70, 127/4.0=7...(12) HB3 PRO 43 - HB2 GLU 13 OK 24 100 - 24 - 1512=2, 125/3.0=2...(6) HG2 PRO 43 - HB2 GLU 13 OK 23 98 - 24 - 1520=2, 125/3.0=2...(7) HB2 MET 82 - HB2 GLU 13 OK 15 87 - 17 - 115=2, 114/3.0=2...(9) HB3 GLU 13 - HB2 ARG 63 OK 14 91 - 16 - 115=2, 3.0/107=2...(5) HB3 GLU 13 - HB3 ARG 63 OK 14 90 - 16 - 115=2, 3.0/107=2...(5) HG3 GLU 13 - HB2 ARG 63 OK 11 100 - 11 - 129=2, 129/1.8=1...(4) HG3 GLU 13 - HB3 ARG 63 OK 11 100 - 11 - 129=2, 129/1.8=1...(4) HB3 ARG 65 - HB3 ARG 63 lone 9 94 - 10 - 4.0/112=1 HB3 ARG 65 - HB2 ARG 63 lone 9 94 - 10 - 4.0/112=1 HB3 ARG 65 - HB2 GLU 13 lone 9 96 - 9 - HB2 LYS 80 - HB2 GLU 13 lone 5 73 - 7 - HB3 PRO 43 - HB3 ARG 63 lone 4 99 - 4 - HB3 PRO 43 - HB2 ARG 63 lone 4 99 - 4 - HG2 PRO 43 - HB3 ARG 63 lone 3 97 - 3 - HG2 PRO 43 - HB2 ARG 63 lone 3 97 - 3 - HB2 LYS 80 - HB2 ARG 63 lone 3 72 - 4 - HB2 LYS 80 - HB3 ARG 63 lone 3 72 - 4 - HB3 LYS 26 - HB2 ARG 63 lone 2 77 - 2 - HB3 LYS 26 - HB3 ARG 63 lone 2 77 - 2 - QE MET 27 - HB2 ARG 63 lone 1 72 - 2 - 7563/4.7=1 QE MET 27 - HB3 ARG 63 lone 1 72 - 2 - 7563/4.7=1 QE MET 27 - HB2 GLU 13 lone 1 73 - 2 - HB2 MET 82 - HB2 ARG 63 lone 1 85 - 1 - HB2 MET 82 - HB3 ARG 63 lone 1 85 - 1 - HB3 LYS 26 - HB2 GLU 13 lone 1 78 - 1 - HB2 GLU 72 - HB2 GLU 13 lone 1 78 - 1 - HB2 GLU 72 - HB3 ARG 63 lone 0 77 - 0 - HB2 GLU 72 - HB2 ARG 63 lone 0 77 - 0 - Peak 112 from cnoeabs.peaks (8.09, 1.98, 29.91 ppm; 4.15 A): 3 out of 12 assignments used, quality = 0.98: * H GLU 14 + HB2 GLU 13 OK 94 100 - 94 - 4.4=84, 6054/4.0=24...(11) H ARG 65 + HB2 ARG 63 OK 49 94 - 52 - 6875/4.7=19, 8487/3.0=15...(8) H ARG 65 + HB3 ARG 63 OK 49 94 - 52 - 6875/4.7=19, 8487/3.0=15...(8) H ASP 18 - HB2 GLU 13 OK 28 95 - 30 - 102/3.0=5, 119/1.8=4...(8) H ARG 65 - HB2 GLU 13 OK 27 96 - 28 - 133/3.0=5, 119/1.8=5...(7) H GLU 14 - HB3 ARG 63 OK 24 100 - 24 - 3.6/107=4, 8487/3.0=4...(8) H GLU 14 - HB2 ARG 63 OK 24 100 - 24 - 3.6/107=4, 8487/3.0=4...(8) H ASP 18 - HB2 ARG 63 OK 12 93 - 13 - 6875/4.7=2, 8487/3.0=1...(4) H ASP 18 - HB3 ARG 63 OK 12 93 - 13 - 6875/4.7=2, 8487/3.0=1 H LYS 26 - HB2 GLU 13 lone 4 68 - 6 - 119/1.8=1, 133/3.0=1 H LYS 26 - HB2 ARG 63 lone 2 67 - 4 - H LYS 26 - HB3 ARG 63 lone 2 67 - 4 - Peak 113 from cnoeabs.peaks (8.66, 2.09, 29.91 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 13 + HB3 GLU 13 OK 100 100 - 100 - 4.0=100 H GLU 13 - HB2 MET 82 OK 27 99 - 27 - 2.9/114=6, 6039/3.0=6...(8) Peak 114 from cnoeabs.peaks (3.56, 2.09, 29.91 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 13 + HB3 GLU 13 OK 100 100 - 100 - 3.0=100 HA VAL 53 - HB3 GLU 13 OK 44 100 - 44 - 128/3.0=7, 107/1.8=7...(12) HA GLU 13 - HB2 MET 82 OK 38 99 - 39 - 8962/1.8=8, 2.9/113=6...(15) HA VAL 53 - HB2 MET 82 OK 31 99 - 31 - 1768/2.9=4, 3.0/2762=4...(12) Peak 115 from cnoeabs.peaks (1.98, 2.09, 29.91 ppm; 2.65 A): 2 out of 30 assignments used, quality = 1.00: * HB2 GLU 13 + HB3 GLU 13 OK 100 100 - 100 - 1.8=100 HG2 GLU 13 + HB3 GLU 13 OK 76 97 - 79 - 3.0=69, 120/4.0=7...(12) HB2 GLU 13 - HB2 MET 82 OK 17 99 - 17 - 109=3, 3.0/114=2...(9) HB2 ARG 63 - HB3 GLU 13 OK 16 100 - 16 - 109=2, 107/3.0=2...(5) HB3 ARG 63 - HB3 GLU 13 OK 16 100 - 16 - 109=2, 107/3.0=2...(5) HG3 PRO 43 - HB3 GLU 13 OK 15 73 - 21 - 1526=2, 2.3/2764=2...(7) HB2 GLU 14 - HB3 GLU 13 OK 14 96 - 15 - 4.0/6057=4, ~7264=2...(6) HG3 PRO 43 - HB2 MET 82 OK 14 70 - 20 - 1526=2, 2.3/2764=2...(10) HB2 GLU 75 - HB2 MET 82 OK 13 97 - 14 - 1.8/2761=2, ~9007=1...(4) HG2 GLU 75 - HB2 MET 82 OK 12 89 - 14 - 9007/2.9=2, ~9008=2...(5) HG2 GLU 13 - HB2 MET 82 OK 11 94 - 11 - 123=2, 4.1/114=2...(4) HB3 GLU 14 - HB3 GLU 13 poor 10 65 - 15 - 4.0/6057=4, ~7264=2...(5) HB2 GLU 75 - HB3 GLU 13 lone 6 99 - 6 - HB2 ARG 65 - HB3 GLU 13 lone 5 63 - 9 - 4.0/119=1 HB2 LEU 20 - HB3 GLU 13 lone 5 89 - 6 - HG2 GLU 75 - HB3 GLU 13 lone 5 92 - 5 - HB ILE 19 - HB3 GLU 13 lone 2 100 - 2 - HG12 ILE 19 - HB3 GLU 13 lone 2 100 - 2 - HB2 LYS 21 - HB3 GLU 13 lone 2 100 - 2 - HB2 LEU 20 - HB2 MET 82 lone 2 86 - 2 - HB2 GLU 14 - HB2 MET 82 lone 1 93 - 1 - HB3 ARG 63 - HB2 MET 82 lone 1 99 - 1 - HB2 ARG 63 - HB2 MET 82 lone 1 99 - 1 - HG12 ILE 19 - HB2 MET 82 lone 1 98 - 1 - HB2 ARG 65 - HB2 MET 82 lone 1 60 - 2 - HB ILE 19 - HB2 MET 82 lone 1 99 - 1 - HB3 GLU 14 - HB2 MET 82 lone 1 63 - 1 - HB2 LYS 21 - HB2 MET 82 lone 1 99 - 1 - HB3 HIS 4 - HB3 GLU 13 lone 0 100 - 0 - HB3 HIS 4 - HB2 MET 82 lone 0 98 - 0 - Peak 116 from cnoeabs.peaks (2.09, 2.09, 29.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 13 + HB3 GLU 13 OK 100 100 - 100 HB2 MET 82 + HB2 MET 82 OK 98 98 - 100 Peak 117 from cnoeabs.peaks (1.97, 2.09, 29.91 ppm; 2.73 A): 2 out of 34 assignments used, quality = 0.99: HB2 GLU 13 + HB3 GLU 13 OK 97 97 - 100 - 1.8=100 * HG2 GLU 13 + HB3 GLU 13 OK 84 100 - 84 - 3.0=76, 120/4.0=8...(12) HG3 PRO 43 - HB3 GLU 13 OK 22 95 - 23 - 1526=3, 2.3/2764=2...(8) HG3 PRO 43 - HB2 MET 82 OK 20 92 - 22 - 1526=3, 2.3/2764=2...(11) HB2 GLU 13 - HB2 MET 82 OK 17 94 - 18 - 109=2, 3.0/114=2...(11) HB3 ARG 63 - HB3 GLU 13 OK 17 98 - 17 - 109=2, 107/3.0=2...(5) HB2 ARG 63 - HB3 GLU 13 OK 17 97 - 17 - 109=2, 107/3.0=2...(5) HG2 GLU 75 - HB2 MET 82 OK 15 98 - 15 - 9007/2.9=3, ~9008=2...(5) HB2 GLU 75 - HB2 MET 82 OK 15 98 - 15 - 1.8/2761=2, ~9007=1...(4) HB2 GLU 14 - HB3 GLU 13 OK 12 76 - 16 - 4.0/6057=5, ~7264=2...(6) HG2 GLU 13 - HB2 MET 82 OK 12 99 - 12 - 123=2, 4.1/114=2...(4) HB2 ARG 65 - HB3 GLU 13 poor 9 89 - 10 - 4.0/119=1, 2148/4.4=1 HB2 GLU 75 - HB3 GLU 13 lone 7 100 - 7 - HG2 GLU 75 - HB3 GLU 13 lone 6 100 - 6 - HB3 LYS 80 - HB3 GLU 13 lone 5 73 - 7 - HB VAL 69 - HB2 MET 82 lone 4 65 - 6 - 2.1/8608=2, 2.1/8615=2 HB2 LEU 20 - HB3 GLU 13 lone 4 63 - 6 - HB VAL 69 - HB3 GLU 13 lone 3 68 - 5 - 2.1/8608=1 HB ILE 19 - HB3 GLU 13 lone 2 95 - 3 - HG12 ILE 19 - HB3 GLU 13 lone 2 93 - 2 - HB2 ARG 65 - HB2 MET 82 lone 2 86 - 2 - HB2 LYS 21 - HB3 GLU 13 lone 2 95 - 2 - HG3 PRO 11 - HB3 GLU 13 lone 2 83 - 2 - HG3 PRO 11 - HB2 MET 82 lone 2 80 - 2 - HB3 LYS 80 - HB2 MET 82 lone 1 70 - 2 - HB3 ARG 63 - HB2 MET 82 lone 1 96 - 1 - HB2 ARG 63 - HB2 MET 82 lone 1 95 - 1 - HB2 LEU 20 - HB2 MET 82 lone 1 60 - 2 - HB2 GLU 14 - HB2 MET 82 lone 1 73 - 1 - HG12 ILE 19 - HB2 MET 82 lone 1 90 - 1 - HB ILE 19 - HB2 MET 82 lone 1 92 - 1 - HB2 LYS 21 - HB2 MET 82 lone 1 92 - 1 - HB3 HIS 4 - HB3 GLU 13 lone 0 99 - 0 - HB3 HIS 4 - HB2 MET 82 lone 0 96 - 0 - Peak 118 from cnoeabs.peaks (2.07, 2.09, 29.91 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HB3 GLU 13 + HB3 GLU 13 OK 92 92 - 100 HB2 MET 82 + HB2 MET 82 OK 84 84 - 100 Reference assignment not found: HG3 GLU 13 - HB3 GLU 13 Peak 119 from cnoeabs.peaks (8.09, 2.09, 29.91 ppm; 4.53 A): 1 out of 8 assignments used, quality = 1.00: * H GLU 14 + HB3 GLU 13 OK 100 100 - 100 - 4.4=100 H ARG 65 - HB3 GLU 13 OK 29 96 - 31 - 133/3.0=7, 102/3.0=5...(9) H ASP 18 - HB3 GLU 13 OK 23 95 - 24 - 102/3.0=6, 133/3.0=5...(6) H GLU 14 - HB2 MET 82 OK 17 99 - 17 - 3.6/114=6, 4.6/113=5...(4) H ARG 65 - HB2 MET 82 lone 6 93 - 6 - H LYS 26 - HB3 GLU 13 lone 6 68 - 8 - 133/3.0=1, 4.6/6310=1, 102/3.0=1 H LYS 26 - HB2 MET 82 lone 4 65 - 6 - 4.6/6310=3 H ASP 18 - HB2 MET 82 lone 4 92 - 4 - Peak 120 from cnoeabs.peaks (8.66, 1.97, 36.81 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.92: * H GLU 13 + HG2 GLU 13 OK 92 100 - 92 - 5.0=73, 127/1.8=35...(12) Peak 121 from cnoeabs.peaks (3.56, 1.97, 36.81 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 13 + HG2 GLU 13 OK 100 100 - 100 - 4.1=100 HA VAL 53 - HG2 GLU 13 OK 31 100 - 31 - 128/1.8=10, 114/3.0=7...(6) Peak 122 from cnoeabs.peaks (1.98, 1.97, 36.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: HG2 GLU 13 + HG2 GLU 13 OK 97 97 - 100 Reference assignment not found: HB2 GLU 13 - HG2 GLU 13 Peak 123 from cnoeabs.peaks (2.09, 1.97, 36.81 ppm; 2.78 A): 2 out of 10 assignments used, quality = 0.99: HG3 GLU 13 + HG2 GLU 13 OK 92 92 - 100 - 1.8=100 * HB3 GLU 13 + HG2 GLU 13 OK 87 100 - 87 - 3.0=80, 4.0/120=9...(12) HB3 PRO 43 - HG2 GLU 13 OK 27 97 - 28 - 1512=4, 2.3/1520=2...(10) HG2 PRO 43 - HG2 GLU 13 OK 18 73 - 25 - 1520=3, 2.3/1512=3...(12) HB2 MET 82 - HG2 GLU 13 OK 12 100 - 12 - 114/4.1=2, 117=2...(4) HB3 ARG 65 - HG2 GLU 13 lone 6 65 - 9 - 4.0/126=1 HB3 GLU 75 - HG2 GLU 13 lone 3 68 - 4 - HB ILE 38 - HG2 GLU 13 lone 2 83 - 3 - QE MET 27 - HG2 GLU 13 lone 2 98 - 2 - HB2 LEU 41 - HG2 GLU 13 lone 1 71 - 1 - Peak 124 from cnoeabs.peaks (1.97, 1.97, 36.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 13 + HG2 GLU 13 OK 100 100 - 100 Peak 125 from cnoeabs.peaks (2.07, 1.97, 36.81 ppm; 2.78 A): 2 out of 10 assignments used, quality = 1.00: * HG3 GLU 13 + HG2 GLU 13 OK 100 100 - 100 - 1.8=100 HB3 GLU 13 + HG2 GLU 13 OK 80 92 - 87 - 3.0=79, 4.0/120=9...(12) HB3 PRO 43 - HG2 GLU 13 OK 28 100 - 28 - 1512=4, 2.3/1520=2...(10) HG2 PRO 43 - HG2 GLU 13 OK 26 98 - 26 - 1520=4, 2.3/1512=3...(13) HB2 MET 82 - HG2 GLU 13 OK 10 87 - 12 - 114/4.1=2, 117=1, 113/5.0=1 HB3 ARG 65 - HG2 GLU 13 poor 10 96 - 10 - 2159=1, 4.0/126=1 HB2 LYS 80 - HG2 GLU 13 lone 7 73 - 9 - 3.0/7261=2, ~7260=1 HB3 LYS 26 - HG2 GLU 13 lone 1 78 - 1 - QE MET 27 - HG2 GLU 13 lone 1 73 - 1 - HB2 GLU 72 - HG2 GLU 13 lone 1 78 - 1 - Peak 126 from cnoeabs.peaks (8.09, 1.97, 36.81 ppm; 5.89 A): 3 out of 4 assignments used, quality = 0.94: * H GLU 14 + HG2 GLU 13 OK 85 100 - 85 - 4.6/120=37, 133/1.8=26...(12) H ARG 65 + HG2 GLU 13 OK 41 96 - 43 - 133/1.8=11, 119/3.0=7...(12) H ASP 18 + HG2 GLU 13 OK 37 95 - 39 - 133/1.8=9, 102/4.1=8...(12) H LYS 26 - HG2 GLU 13 poor 7 68 - 11 - 133/1.8=2, 119/3.0=1...(4) Peak 127 from cnoeabs.peaks (8.66, 2.07, 36.81 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.97: * H GLU 13 + HG3 GLU 13 OK 97 100 - 97 - 5.0=89, 120/1.8=43...(8) Peak 128 from cnoeabs.peaks (3.56, 2.07, 36.81 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 13 + HG3 GLU 13 OK 100 100 - 100 - 4.1=100 HA VAL 53 - HG3 GLU 13 OK 35 100 - 35 - 121/1.8=9, 114/3.0=7...(8) Peak 129 from cnoeabs.peaks (1.98, 2.07, 36.81 ppm; 2.71 A): 2 out of 15 assignments used, quality = 0.99: HG2 GLU 13 + HG3 GLU 13 OK 97 97 - 100 - 1.8=100 * HB2 GLU 13 + HG3 GLU 13 OK 83 100 - 83 - 3.0=74, 4.0/127=7...(12) HG3 PRO 43 - HG3 GLU 13 OK 15 73 - 21 - 1526=2, 2.3/1478=2...(11) HB2 GLU 14 - HG3 GLU 13 OK 13 96 - 13 - 4.0/133=4, 3.0/7264=4, ~7265=2 HB3 ARG 63 - HG3 GLU 13 OK 12 100 - 12 - 111=2, 107/4.1=1...(5) HB2 ARG 63 - HG3 GLU 13 OK 12 100 - 12 - 111=2, 107/4.1=1...(5) HB3 GLU 14 - HG3 GLU 13 poor 9 65 - 13 - 4.0/133=4, 3.0/7264=4, ~7265=2 HB2 ARG 65 - HG3 GLU 13 lone 6 63 - 9 - 4.0/133=2, 2151=1 HB2 LEU 20 - HG3 GLU 13 lone 4 89 - 5 - HB2 GLU 75 - HG3 GLU 13 lone 3 99 - 3 - HG2 GLU 75 - HG3 GLU 13 lone 2 92 - 3 - HB ILE 19 - HG3 GLU 13 lone 2 100 - 2 - HG12 ILE 19 - HG3 GLU 13 lone 1 100 - 1 - HB2 LYS 21 - HG3 GLU 13 lone 1 100 - 1 - HB3 HIS 4 - HG3 GLU 13 lone 0 100 - 0 - Peak 130 from cnoeabs.peaks (2.09, 2.07, 36.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: HG3 GLU 13 + HG3 GLU 13 OK 92 92 - 100 Reference assignment not found: HB3 GLU 13 - HG3 GLU 13 Peak 131 from cnoeabs.peaks (1.97, 2.07, 36.81 ppm; 2.78 A): 2 out of 17 assignments used, quality = 1.00: * HG2 GLU 13 + HG3 GLU 13 OK 100 100 - 100 - 1.8=100 HB2 GLU 13 + HG3 GLU 13 OK 84 97 - 87 - 3.0=79, 4.0/127=8...(12) HG3 PRO 43 - HG3 GLU 13 OK 22 95 - 23 - 1526=3, 2.3/1478=2...(12) HB3 ARG 63 - HG3 GLU 13 OK 12 98 - 12 - 111=2, 107/4.1=1...(5) HB2 ARG 63 - HG3 GLU 13 OK 12 97 - 12 - 111=2, 107/4.1=1...(5) HB2 GLU 14 - HG3 GLU 13 OK 10 76 - 14 - 4.0/133=4, 3.0/7264=4, ~7265=2 HB2 ARG 65 - HG3 GLU 13 poor 10 89 - 11 - 4.0/133=2, 2151=2 HB3 LYS 80 - HG3 GLU 13 lone 7 73 - 9 - 3.0/7260=2, ~7261=1 HB2 GLU 75 - HG3 GLU 13 lone 4 100 - 3 - HG2 GLU 75 - HG3 GLU 13 lone 3 100 - 3 - HB2 LEU 20 - HG3 GLU 13 lone 3 63 - 5 - HB VAL 69 - HG3 GLU 13 lone 3 68 - 4 - HB ILE 19 - HG3 GLU 13 lone 2 95 - 2 - HG3 PRO 11 - HG3 GLU 13 lone 1 83 - 2 - HG12 ILE 19 - HG3 GLU 13 lone 1 93 - 1 - HB2 LYS 21 - HG3 GLU 13 lone 1 95 - 1 - HB3 HIS 4 - HG3 GLU 13 lone 0 99 - 0 - Peak 132 from cnoeabs.peaks (2.07, 2.07, 36.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 13 + HG3 GLU 13 OK 100 100 - 100 Peak 133 from cnoeabs.peaks (8.09, 2.07, 36.81 ppm; 5.06 A): 3 out of 4 assignments used, quality = 0.90: * H GLU 14 + HG3 GLU 13 OK 79 100 - 79 - 6054/5.0=28, 6057/3.0=19...(13) H ARG 65 + HG3 GLU 13 OK 34 96 - 36 - 126/1.8=7, 119/3.0=6...(11) H ASP 18 + HG3 GLU 13 OK 26 95 - 27 - 126/1.8=7, 102/4.1=6...(7) H LYS 26 - HG3 GLU 13 lone 6 68 - 9 - 126/1.8=1, 119/3.0=1 Peak 134 from cnoeabs.peaks (8.09, 3.89, 58.82 ppm; 3.45 A): 1 out of 8 assignments used, quality = 1.00: * H GLU 14 + HA GLU 14 OK 100 100 - 100 - 3.0=100 H ASP 18 - HA GLU 14 OK 40 95 - 42 - 4.1/143=11, 6071/3.6=8...(11) H ASP 18 - HA GLU 40 poor 10 59 - 16 - 4.1/143=4, 4.1/142=4...(4) H GLU 14 - HA GLU 40 poor 9 68 - 13 - 6060=3, 4.5/6072=2, 3.6/7267=1 H ARG 65 - HA GLU 14 lone 6 96 - 6 - H ARG 65 - HA GLU 40 lone 4 61 - 6 - H LYS 26 - HA GLU 14 lone 2 68 - 3 - H LYS 26 - HA GLU 40 lone 1 39 - 2 - Peak 135 from cnoeabs.peaks (3.89, 3.89, 58.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 14 + HA GLU 14 OK 100 100 - 100 HA GLU 40 + HA GLU 40 OK 46 46 - 100 Peak 136 from cnoeabs.peaks (1.99, 3.89, 58.82 ppm; 3.12 A): 2 out of 26 assignments used, quality = 1.00: * HB2 GLU 14 + HA GLU 14 OK 100 100 - 100 - 3.0=100 HB3 GLU 14 + HA GLU 14 OK 92 92 - 100 - 3.0=100 HB2 GLU 13 - HA GLU 14 OK 34 96 - 36 - 3.0/7264=5, 6061/3.0=5...(11) HG2 GLU 13 - HA GLU 14 OK 24 76 - 32 - 1.8/7264=5, ~133=5...(14) HB2 LEU 20 - HA GLU 14 OK 23 100 - 23 - 388=3, 1.8/397=3...(9) HB2 LEU 20 - HA GLU 40 OK 13 66 - 20 - ~7960=3, 3.1/421=2...(9) HB ILE 19 - HA GLU 14 OK 12 97 - 12 - 4.5/6165=2, 2.1/7383=2 HG12 ILE 19 - HA GLU 14 OK 11 98 - 11 - 145=1, 3.1/7383=1, 150/3.6=1 HB2 ARG 63 - HA GLU 14 lone 8 95 - 9 - 112/3.0=1, ~8487=1 HB3 ARG 63 - HA GLU 14 lone 8 93 - 9 - 112/3.0=1, ~8487=1 HB2 GLU 14 - HA GLU 40 lone 5 68 - 8 - 4.7/6072=1, 4.0/6060=1 HB2 GLU 75 - HA GLU 14 lone 5 85 - 6 - HB2 LYS 21 - HA GLU 14 lone 5 97 - 5 - 4.0/6179=1 HB3 GLU 14 - HA GLU 40 lone 4 57 - 8 - 4.7/6072=1, 4.0/6060=1 HB2 GLU 13 - HA GLU 40 lone 4 61 - 6 - 3.0/7267=1, 3.0/7264=1 HB ILE 19 - HA GLU 40 lone 3 63 - 5 - HG2 GLU 75 - HA GLU 14 lone 3 65 - 4 - HG2 GLU 13 - HA GLU 40 lone 2 44 - 5 - 7261/4.5=2, 1.8/7264=1 HG12 ILE 19 - HA GLU 40 lone 2 64 - 3 - HB2 GLU 75 - HA GLU 40 lone 2 51 - 3 - HB2 LYS 21 - HA GLU 40 lone 1 63 - 2 - HB2 ARG 63 - HA GLU 40 lone 1 59 - 2 - HB3 ARG 63 - HA GLU 40 lone 1 58 - 2 - HB3 HIS 4 - HA GLU 14 lone 1 92 - 1 - HG2 GLU 75 - HA GLU 40 lone 1 37 - 2 - HB3 HIS 4 - HA GLU 40 lone 0 57 - 0 - Peak 137 from cnoeabs.peaks (2.00, 3.89, 58.82 ppm; 3.02 A): 2 out of 24 assignments used, quality = 1.00: * HB3 GLU 14 + HA GLU 14 OK 100 100 - 100 - 3.0=100 HB2 GLU 14 + HA GLU 14 OK 92 92 - 100 - 3.0=100 HB2 GLU 13 - HA GLU 14 OK 21 65 - 32 - 3.0/7264=5, ~6057=5...(11) HB2 LEU 20 - HA GLU 14 OK 21 97 - 21 - 388=3, 1.8/397=3...(7) HB2 LEU 20 - HA GLU 40 OK 11 63 - 18 - ~7960=3, 3.1/421=2...(6) HB ILE 19 - HA GLU 14 poor 8 71 - 11 - 4.5/6165=1, 2.1/7383=1 HG12 ILE 19 - HA GLU 14 lone 7 73 - 10 - 3.1/7383=1, 150/3.6=1, 145=1 HB2 ARG 63 - HA GLU 14 lone 5 63 - 8 - HB3 GLU 14 - HA GLU 40 lone 5 68 - 7 - 4.7/6072=1 HB3 ARG 63 - HA GLU 14 lone 5 60 - 8 - HB2 GLU 14 - HA GLU 40 lone 4 57 - 7 - 4.7/6072=1 HB2 LYS 21 - HA GLU 14 lone 3 71 - 4 - 4.0/6179=1 HB2 GLU 13 - HA GLU 40 lone 2 37 - 5 - HB ILE 19 - HA GLU 40 lone 2 41 - 5 - HB3 MET 27 - HA GLU 40 lone 2 41 - 4 - HB3 ARG 25 - HA GLU 14 lone 1 60 - 2 - HG12 ILE 19 - HA GLU 40 lone 1 42 - 3 - HB3 MET 27 - HA GLU 14 lone 1 71 - 1 - HB2 LYS 21 - HA GLU 40 lone 1 41 - 2 - HB3 ARG 25 - HA GLU 40 lone 1 34 - 2 - HB2 ARG 63 - HA GLU 40 lone 0 35 - 1 - HB3 ARG 63 - HA GLU 40 lone 0 34 - 1 - HB3 HIS 4 - HA GLU 14 lone 0 57 - 1 - HB3 HIS 4 - HA GLU 40 lone 0 32 - 0 - Peak 138 from cnoeabs.peaks (2.31, 3.89, 58.82 ppm; 3.53 A): 2 out of 8 assignments used, quality = 0.99: HG3 GLU 14 + HA GLU 14 OK 92 100 - 92 - 4.0=68, 1.8/159=14...(24) * HG2 GLU 14 + HA GLU 14 OK 92 100 - 92 - 4.0=68, 1.8/159=14...(24) HG2 MET 76 - HA GLU 14 lone 5 100 - 5 - 6075/3.6=1, 6064/3.0=1 HG2 MET 42 - HA GLU 40 lone 4 46 - 9 - 4.9/7999=5, 8034/4.5=2 HG2 GLU 14 - HA GLU 40 lone 3 68 - 5 - 5.0/6060=1 HG3 GLU 14 - HA GLU 40 lone 3 68 - 5 - 5.0/6060=1 HG2 MET 42 - HA GLU 14 lone 3 78 - 4 - HG2 MET 76 - HA GLU 40 lone 2 68 - 3 - Peak 139 from cnoeabs.peaks (2.31, 3.89, 58.82 ppm; 3.53 A): 2 out of 8 assignments used, quality = 0.99: * HG3 GLU 14 + HA GLU 14 OK 92 100 - 92 - 4.0=68, 1.8/159=14...(24) HG2 GLU 14 + HA GLU 14 OK 92 100 - 92 - 4.0=68, 1.8/159=14...(24) HG2 MET 76 - HA GLU 14 lone 5 100 - 5 - 6075/3.6=1, 6064/3.0=1 HG2 MET 42 - HA GLU 40 lone 4 46 - 9 - 4.9/7999=5, 8034/4.5=2 HG2 GLU 14 - HA GLU 40 lone 3 68 - 5 - 5.0/6060=1 HG3 GLU 14 - HA GLU 40 lone 3 68 - 5 - 5.0/6060=1 HG2 MET 42 - HA GLU 14 lone 3 78 - 4 - HG2 MET 76 - HA GLU 40 lone 2 68 - 3 - Peak 140 from cnoeabs.peaks (8.13, 3.89, 58.82 ppm; 3.86 A): 1 out of 8 assignments used, quality = 1.00: * H ALA 15 + HA GLU 14 OK 100 100 - 100 - 3.6=100 H ALA 39 - HA GLU 40 OK 23 63 - 37 - 6516/3.0=21, 6535/3.6=10...(4) H HIS 23 - HA GLU 14 OK 19 100 - 19 - 6221=5, 6065/3.0=4...(7) H ALA 15 - HA GLU 40 OK 18 68 - 27 - 6072=6, 6523/3.0=5...(9) H ALA 39 - HA GLU 14 OK 16 97 - 16 - 6065/3.0=5, 6101/141=2...(7) H HIS 23 - HA GLU 40 OK 12 68 - 18 - 6523/3.0=4, 6221=4...(5) H SER 24 - HA GLU 14 lone 6 57 - 10 - 4.6/6221=3, 6239=2 H SER 24 - HA GLU 40 lone 2 32 - 7 - 4.6/6221=2, 6239=2 Peak 141 from cnoeabs.peaks (8.05, 3.89, 58.82 ppm; 3.63 A): 4 out of 8 assignments used, quality = 0.81: * H LEU 17 + HA GLU 14 OK 58 100 - 58 - 6100=14, 6080/3.6=14...(13) H LEU 17 + HA GLU 40 OK 29 68 - 42 - 6100=8, 7920/4.5=7...(16) H ASP 18 + HA GLU 14 OK 28 73 - 38 - 4.1/143=12, 4.1/142=9...(9) H VAL 50 + HA GLU 14 OK 10 100 - 10 - 6080/3.6=3, 272/143=1 H ASP 18 - HA GLU 40 poor 8 42 - 18 - 4.1/143=5, 4.1/142=4...(4) H VAL 50 - HA GLU 40 poor 7 67 - 10 - 7920/4.5=2, 6630/2.9=2 H LYS 26 - HA GLU 14 lone 5 97 - 4 - 6080/3.6=1 H LYS 26 - HA GLU 40 lone 2 62 - 4 - Peak 142 from cnoeabs.peaks (1.17, 3.89, 58.82 ppm; 4.02 A): 4 out of 6 assignments used, quality = 0.85: * HB2 LEU 17 + HA GLU 14 OK 70 100 - 70 - 1.8/143=25, 3.1/7962=15...(18) HB2 LEU 17 + HA GLU 40 OK 33 68 - 49 - 1.8/143=10, 7941/4.5=7...(14) QG2 VAL 53 + HA GLU 40 OK 15 64 - 24 - 8248/3.0=4, 7941/4.5=4...(6) QG2 VAL 53 + HA GLU 14 OK 13 98 - 14 - ~6055=2, 274/143=2...(4) QG2 THR 55 - HA GLU 40 poor 8 55 - 14 - 4.0/6734=3, 2.1/1819=2...(4) QG2 THR 55 - HA GLU 14 lone 7 90 - 7 - Peak 143 from cnoeabs.peaks (2.17, 3.89, 58.82 ppm; 3.36 A): 2 out of 8 assignments used, quality = 0.63: * HB3 LEU 17 + HA GLU 14 OK 53 100 - 53 - 1.8/142=13, 3.1/7962=10...(16) HB3 LEU 17 + HA GLU 40 OK 22 68 - 33 - 1.8/142=6, 3.1/7962=4...(14) HB3 MET 59 - HA GLU 40 poor 7 37 - 18 - 3.8/6770=3, 1915=3...(7) HB3 MET 59 - HA GLU 14 lone 6 65 - 9 - 1915=2, 1.8/1906=1, 3.8/6770=1 HB2 GLN 83 - HA GLU 14 lone 3 81 - 3 - HB3 GLN 83 - HA GLU 14 lone 2 78 - 3 - HB2 GLN 83 - HA GLU 40 lone 2 47 - 4 - HB3 GLN 83 - HA GLU 40 lone 2 46 - 4 - Peak 144 from cnoeabs.peaks (8.09, 1.99, 28.76 ppm; 3.35 A): 2 out of 16 assignments used, quality = 0.95: * H GLU 14 + HB2 GLU 14 OK 80 100 - 80 - 4.0=58, 6062/1.8=13...(11) H GLU 14 + HB3 GLU 14 OK 73 92 - 80 - 4.0=58, 6065/4.7=13...(10) H ASP 18 - HB2 GLU 14 OK 28 95 - 30 - 134/3.0=6, 6071/4.7=5...(14) H ASP 18 - HG12 ILE 19 OK 26 90 - 29 - 6134/4.8=8, 4.0/8775=3...(10) H ASP 18 - HB3 GLU 14 OK 23 83 - 28 - 134/3.0=6, 6071/4.7=5...(13) H GLU 14 - HG12 ILE 19 lone 10 98 - 10 - 6061=1, 4.5/150=1, 6141/4.8=1 H ASP 18 - HB2 GLU 75 poor 10 75 - 13 - 4.6/351=3, 6122/4.1=1...(4) H GLU 14 - HB2 GLU 75 lone 8 84 - 9 - 6066/4.1=2, 6056=1 H ARG 65 - HG12 ILE 19 lone 5 92 - 5 - 8536/2.1=1 H ARG 65 - HB2 GLU 14 lone 4 96 - 4 - H ARG 65 - HB3 GLU 14 lone 3 84 - 4 - H ARG 65 - HB2 GLU 75 lone 2 76 - 2 - H LYS 26 - HB2 GLU 14 lone 2 68 - 2 - H LYS 26 - HG12 ILE 19 lone 1 64 - 2 - H LYS 26 - HB3 GLU 14 lone 1 57 - 2 - H LYS 26 - HB2 GLU 75 lone 1 50 - 1 - Peak 145 from cnoeabs.peaks (3.89, 1.99, 28.76 ppm; 3.29 A): 3 out of 28 assignments used, quality = 1.00: * HA GLU 14 + HB2 GLU 14 OK 100 100 - 100 - 3.0=100 HA GLU 14 + HB3 GLU 14 OK 92 92 - 100 - 3.0=100 HA LEU 20 + HG12 ILE 19 OK 52 98 - 53 - 7429/3.1=7, 377=5...(24) HA LEU 20 - HB2 GLU 14 OK 27 100 - 27 - 377=3, 383/4.7=3...(12) HA LEU 20 - HB3 GLU 14 OK 25 91 - 28 - 377=3, 383/4.7=3...(13) HA GLU 14 - HG12 ILE 19 OK 13 98 - 13 - 3.6/150=2, 136=1, 7383/3.1=1 HA LEU 20 - HB2 GLU 75 OK 11 83 - 14 - 382/4.1=3, 3.0/6160=2...(5) HA2 GLY 52 - HG12 ILE 19 poor 8 80 - 10 - ~350=2, ~374=2, ~342=1...(5) HA GLU 40 - HB2 GLU 14 lone 7 78 - 9 - 6072/4.7=2, 6060/4.0=1 HA GLU 40 - HB3 GLU 14 lone 6 66 - 8 - 6072/4.7=2, 6060/4.0=1 HA GLU 14 - HB2 GLU 75 lone 6 84 - 7 - HA GLU 56 - HB2 GLU 14 lone 4 95 - 4 - 6060/4.0=1 HA VAL 67 - HB2 GLU 14 lone 4 100 - 4 - HA VAL 67 - HB2 GLU 75 lone 4 84 - 4 - HA VAL 67 - HB3 GLU 14 lone 3 92 - 4 - HA GLU 56 - HB3 GLU 14 lone 3 83 - 4 - 6060/4.0=1 HA2 GLY 52 - HB2 GLU 14 lone 3 85 - 4 - HA GLU 40 - HG12 ILE 19 lone 3 74 - 4 - HA GLU 40 - HB2 GLU 75 lone 3 59 - 5 - HA2 GLY 52 - HB3 GLU 14 lone 3 73 - 4 - HA VAL 67 - HG12 ILE 19 lone 3 98 - 3 - HA GLU 56 - HB2 GLU 75 lone 2 75 - 3 - HB2 SER 46 - HB2 GLU 14 lone 2 95 - 2 - HB2 SER 46 - HB3 GLU 14 lone 2 83 - 2 - HA GLU 56 - HG12 ILE 19 lone 2 90 - 2 - HB2 SER 46 - HG12 ILE 19 lone 1 90 - 1 - HA2 GLY 52 - HB2 GLU 75 lone 1 65 - 2 - HB2 SER 46 - HB2 GLU 75 lone 1 75 - 1 - Peak 146 from cnoeabs.peaks (1.99, 1.99, 28.76 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 GLU 14 + HB2 GLU 14 OK 100 100 - 100 HG12 ILE 19 + HG12 ILE 19 OK 95 95 - 100 HB3 GLU 14 + HB3 GLU 14 OK 80 80 - 100 HB2 GLU 75 + HB2 GLU 75 OK 65 65 - 100 Peak 147 from cnoeabs.peaks (2.00, 1.99, 28.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 GLU 14 + HB3 GLU 14 OK 92 92 - 100 HB2 GLU 14 + HB2 GLU 14 OK 92 92 - 100 HG12 ILE 19 + HG12 ILE 19 OK 69 69 - 100 Reference assignment not found: HB3 GLU 14 - HB2 GLU 14 Peak 148 from cnoeabs.peaks (2.31, 1.99, 28.76 ppm; 3.00 A): 4 out of 16 assignments used, quality = 1.00: HG3 GLU 14 + HB2 GLU 14 OK 99 100 - 99 - 3.0=99, 139/3.0=9...(14) * HG2 GLU 14 + HB2 GLU 14 OK 99 100 - 99 - 3.0=99, 139/3.0=9...(14) HG3 GLU 14 + HB3 GLU 14 OK 91 92 - 99 - 3.0=99, 138/3.0=9...(14) HG2 GLU 14 + HB3 GLU 14 OK 91 92 - 99 - 3.0=99, 138/3.0=9...(14) HG2 MET 76 - HB2 GLU 75 lone 6 84 - 7 - 2548/4.1=6 HG3 GLU 14 - HG12 ILE 19 lone 6 98 - 6 - HG2 GLU 14 - HG12 ILE 19 lone 6 98 - 6 - HG2 MET 76 - HB2 GLU 14 lone 5 100 - 5 - HG2 MET 76 - HB3 GLU 14 lone 4 92 - 5 - HG2 MET 76 - HG12 ILE 19 lone 3 98 - 3 - HG2 GLU 14 - HB2 GLU 75 lone 3 84 - 4 - 7065/4.1=1 HG3 GLU 14 - HB2 GLU 75 lone 3 84 - 4 - 7065/4.1=1 HG2 MET 42 - HG12 ILE 19 lone 3 74 - 4 - HG2 MET 42 - HB2 GLU 75 lone 2 59 - 3 - 7065/4.1=1 HG2 MET 42 - HB2 GLU 14 lone 1 78 - 1 - HG2 MET 42 - HB3 GLU 14 lone 1 66 - 1 - Peak 149 from cnoeabs.peaks (2.31, 1.99, 28.76 ppm; 3.00 A): 4 out of 16 assignments used, quality = 1.00: * HG3 GLU 14 + HB2 GLU 14 OK 99 100 - 99 - 3.0=99, 139/3.0=9...(14) HG2 GLU 14 + HB2 GLU 14 OK 99 100 - 99 - 3.0=99, 139/3.0=9...(14) HG3 GLU 14 + HB3 GLU 14 OK 91 92 - 99 - 3.0=99, 138/3.0=9...(14) HG2 GLU 14 + HB3 GLU 14 OK 91 92 - 99 - 3.0=99, 138/3.0=9...(14) HG2 MET 76 - HB2 GLU 75 lone 6 84 - 7 - 2548/4.1=6 HG3 GLU 14 - HG12 ILE 19 lone 6 98 - 6 - HG2 GLU 14 - HG12 ILE 19 lone 6 98 - 6 - HG2 MET 76 - HB2 GLU 14 lone 5 100 - 5 - HG2 MET 76 - HB3 GLU 14 lone 4 92 - 5 - HG2 MET 76 - HG12 ILE 19 lone 3 98 - 3 - HG2 GLU 14 - HB2 GLU 75 lone 3 84 - 4 - 7065/4.1=1 HG3 GLU 14 - HB2 GLU 75 lone 3 84 - 4 - 7065/4.1=1 HG2 MET 42 - HG12 ILE 19 lone 3 74 - 4 - HG2 MET 42 - HB2 GLU 75 lone 2 59 - 3 - 7065/4.1=1 HG2 MET 42 - HB2 GLU 14 lone 1 78 - 1 - HG2 MET 42 - HB3 GLU 14 lone 1 66 - 1 - Peak 150 from cnoeabs.peaks (8.13, 1.99, 28.76 ppm; 3.48 A): 3 out of 16 assignments used, quality = 0.93: * H ALA 15 + HB2 GLU 14 OK 73 100 - 73 - 4.7=42, 6065/4.0=18...(12) H ALA 15 + HB3 GLU 14 OK 67 92 - 72 - 4.7=42, 6065/4.0=18...(11) H ALA 15 + HG12 ILE 19 OK 21 98 - 21 - 6073=3, 2.9/7275=3...(9) H HIS 23 - HG12 ILE 19 OK 16 98 - 16 - 6229/3.1=4, 6220/4.0=4...(4) H ALA 39 - HB2 GLU 75 OK 15 79 - 20 - 6509/1.8=4, 6504/3.0=3...(5) H ALA 39 - HG12 ILE 19 OK 13 94 - 14 - 6504/4.0=2, 6512/3.1=2 H ALA 39 - HB2 GLU 14 OK 11 97 - 11 - 6065/4.0=3, 140/3.0=2...(4) H HIS 23 - HB2 GLU 14 OK 11 100 - 10 - 6221/3.0=3, 6065/4.0=2...(4) H ALA 39 - HB3 GLU 14 poor 9 87 - 11 - 6065/4.0=3, 140/3.0=2...(4) H HIS 23 - HB3 GLU 14 lone 9 92 - 10 - 6221/3.0=3, 6065/4.0=2...(4) H ALA 15 - HB2 GLU 75 poor 9 84 - 11 - 6079/4.1=3, 6073=2...(4) H HIS 23 - HB2 GLU 75 lone 8 84 - 10 - 6222/4.1=3, 6220/3.0=2 H SER 24 - HG12 ILE 19 lone 3 53 - 5 - ~7382=2, 7522/3.1=1 H SER 24 - HB2 GLU 14 lone 2 57 - 4 - 6239/3.0=1 H SER 24 - HB3 GLU 14 lone 2 48 - 3 - 6239/3.0=1 H SER 24 - HB2 GLU 75 lone 1 42 - 2 - Peak 151 from cnoeabs.peaks (8.09, 2.00, 28.76 ppm; 3.27 A): 2 out of 12 assignments used, quality = 0.93: * H GLU 14 + HB3 GLU 14 OK 76 100 - 76 - 4.0=54, 6065/4.7=12...(9) H GLU 14 + HB2 GLU 14 OK 71 92 - 77 - 4.0=54, 6062/1.8=13...(10) H ASP 18 - HB3 GLU 14 OK 24 95 - 26 - 134/3.0=6, 6071/4.7=5...(12) H ASP 18 - HB2 GLU 14 OK 22 83 - 27 - 134/3.0=6, 6071/4.7=5...(11) H ASP 18 - HG12 ILE 19 OK 16 64 - 25 - 6134/4.8=8, 3.0/310=2...(10) H GLU 14 - HG12 ILE 19 lone 6 73 - 9 - 6061=1, 6141/4.8=1 H ARG 65 - HB3 GLU 14 lone 3 96 - 3 - H ARG 65 - HB2 GLU 14 lone 3 84 - 3 - H ARG 65 - HG12 ILE 19 lone 3 66 - 4 - H LYS 26 - HB3 GLU 14 lone 2 68 - 2 - H LYS 26 - HB2 GLU 14 lone 1 57 - 2 - H LYS 26 - HG12 ILE 19 lone 1 42 - 2 - Peak 152 from cnoeabs.peaks (3.89, 2.00, 28.76 ppm; 3.25 A): 2 out of 21 assignments used, quality = 1.00: * HA GLU 14 + HB3 GLU 14 OK 100 100 - 100 - 3.0=100 HA GLU 14 + HB2 GLU 14 OK 92 92 - 100 - 3.0=100 HA LEU 20 - HG12 ILE 19 OK 38 73 - 52 - 7429/3.1=7, 377=5...(24) HA LEU 20 - HB3 GLU 14 OK 27 100 - 27 - 377=3, 383/4.7=3...(11) HA LEU 20 - HB2 GLU 14 OK 24 91 - 26 - 377=3, 383/4.7=3...(10) HA GLU 14 - HG12 ILE 19 poor 9 73 - 12 - 136=1, 3.6/157=1, 7383/3.1=1 HA GLU 40 - HB3 GLU 14 lone 7 78 - 8 - 6072/4.7=2, 6060/4.0=1 HA GLU 40 - HB2 GLU 14 lone 6 66 - 8 - 6072/4.7=2, 6060/4.0=1 HA2 GLY 52 - HG12 ILE 19 lone 5 55 - 9 - ~350=2, ~374=2, ~342=1, ~366=1 HA GLU 56 - HB3 GLU 14 lone 4 95 - 4 - 6060/4.0=1 HA VAL 67 - HB3 GLU 14 lone 4 100 - 4 - HA VAL 67 - HB2 GLU 14 lone 3 92 - 4 - HA GLU 56 - HB2 GLU 14 lone 3 83 - 4 - 6060/4.0=1 HA2 GLY 52 - HB3 GLU 14 lone 3 85 - 3 - HA2 GLY 52 - HB2 GLU 14 lone 3 73 - 3 - HB2 SER 46 - HB3 GLU 14 lone 2 95 - 2 - HB2 SER 46 - HB2 GLU 14 lone 2 83 - 2 - HA GLU 40 - HG12 ILE 19 lone 2 50 - 3 - HA VAL 67 - HG12 ILE 19 lone 2 73 - 2 - HA GLU 56 - HG12 ILE 19 lone 1 64 - 1 - HB2 SER 46 - HG12 ILE 19 lone 1 64 - 1 - Peak 153 from cnoeabs.peaks (1.99, 2.00, 28.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 GLU 14 + HB3 GLU 14 OK 92 92 - 100 HB2 GLU 14 + HB2 GLU 14 OK 92 92 - 100 HG12 ILE 19 + HG12 ILE 19 OK 69 69 - 100 Reference assignment not found: HB2 GLU 14 - HB3 GLU 14 Peak 154 from cnoeabs.peaks (2.00, 2.00, 28.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 14 + HB3 GLU 14 OK 100 100 - 100 HB2 GLU 14 + HB2 GLU 14 OK 80 80 - 100 HG12 ILE 19 + HG12 ILE 19 OK 46 46 - 100 Peak 155 from cnoeabs.peaks (2.31, 2.00, 28.76 ppm; 2.94 A): 4 out of 12 assignments used, quality = 1.00: HG3 GLU 14 + HB3 GLU 14 OK 97 100 - 97 - 3.0=93, 138/3.0=8...(14) * HG2 GLU 14 + HB3 GLU 14 OK 97 100 - 97 - 3.0=93, 138/3.0=8...(14) HG3 GLU 14 + HB2 GLU 14 OK 89 92 - 97 - 3.0=93, 139/3.0=8...(14) HG2 GLU 14 + HB2 GLU 14 OK 89 92 - 97 - 3.0=93, 139/3.0=8...(14) HG2 MET 76 - HB3 GLU 14 lone 5 100 - 4 - HG2 MET 76 - HB2 GLU 14 lone 4 92 - 5 - HG3 GLU 14 - HG12 ILE 19 lone 4 73 - 5 - HG2 GLU 14 - HG12 ILE 19 lone 4 73 - 5 - HG2 MET 76 - HG12 ILE 19 lone 2 73 - 3 - HG2 MET 42 - HG12 ILE 19 lone 2 50 - 3 - HG2 MET 42 - HB3 GLU 14 lone 1 78 - 1 - HG2 MET 42 - HB2 GLU 14 lone 1 66 - 1 - Peak 156 from cnoeabs.peaks (2.31, 2.00, 28.76 ppm; 2.94 A): 4 out of 12 assignments used, quality = 1.00: * HG3 GLU 14 + HB3 GLU 14 OK 97 100 - 97 - 3.0=93, 138/3.0=8...(14) HG2 GLU 14 + HB3 GLU 14 OK 97 100 - 97 - 3.0=93, 138/3.0=8...(14) HG3 GLU 14 + HB2 GLU 14 OK 89 92 - 97 - 3.0=93, 139/3.0=8...(14) HG2 GLU 14 + HB2 GLU 14 OK 89 92 - 97 - 3.0=93, 139/3.0=8...(14) HG2 MET 76 - HB3 GLU 14 lone 5 100 - 4 - HG2 MET 76 - HB2 GLU 14 lone 4 92 - 5 - HG3 GLU 14 - HG12 ILE 19 lone 4 73 - 5 - HG2 GLU 14 - HG12 ILE 19 lone 4 73 - 5 - HG2 MET 76 - HG12 ILE 19 lone 2 73 - 3 - HG2 MET 42 - HG12 ILE 19 lone 2 50 - 3 - HG2 MET 42 - HB3 GLU 14 lone 1 78 - 1 - HG2 MET 42 - HB2 GLU 14 lone 1 66 - 1 - Peak 157 from cnoeabs.peaks (8.13, 2.00, 28.76 ppm; 3.40 A): 3 out of 12 assignments used, quality = 0.91: * H ALA 15 + HB3 GLU 14 OK 70 100 - 70 - 4.7=39, 6065/4.0=18...(11) H ALA 15 + HB2 GLU 14 OK 65 92 - 70 - 4.7=39, 6065/4.0=18...(11) H ALA 15 + HG12 ILE 19 OK 14 73 - 19 - 6073=3, ~7277=2...(8) H ALA 39 - HB3 GLU 14 lone 10 97 - 10 - 6065/4.0=3, 140/3.0=2...(4) H HIS 23 - HB3 GLU 14 lone 10 100 - 10 - 6221/3.0=3, 6065/4.0=2...(4) H HIS 23 - HG12 ILE 19 poor 9 73 - 13 - 6229/3.1=4, 6220/4.0=4...(4) H ALA 39 - HB2 GLU 14 poor 9 87 - 10 - 6065/4.0=3, 140/3.0=2...(4) H HIS 23 - HB2 GLU 14 lone 9 92 - 9 - 6221/3.0=3, 6065/4.0=2...(4) H ALA 39 - HG12 ILE 19 poor 7 68 - 10 - 6504/4.0=2, 6512/3.1=2 H SER 24 - HB3 GLU 14 lone 2 57 - 4 - 6239/3.0=1 H SER 24 - HB2 GLU 14 lone 2 48 - 4 - 6239/3.0=1 H SER 24 - HG12 ILE 19 lone 2 35 - 5 - ~7382=1, 7522/3.1=1 Peak 158 from cnoeabs.peaks (8.09, 2.31, 35.94 ppm; 3.51 A): 4 out of 8 assignments used, quality = 0.94: H GLU 14 + HG3 GLU 14 OK 73 100 - 73 - 5.0=35, 6064/1.8=17...(10) * H GLU 14 + HG2 GLU 14 OK 73 100 - 73 - 5.0=35, 6064/1.8=17...(10) H ASP 18 + HG3 GLU 14 OK 13 95 - 14 - 134/4.0=5, 151/3.0=3...(4) H ASP 18 + HG2 GLU 14 OK 13 95 - 14 - 134/4.0=5, 151/3.0=3...(4) H ARG 65 - HG2 GLU 14 lone 2 96 - 2 - H ARG 65 - HG3 GLU 14 lone 2 96 - 2 - H LYS 26 - HG2 GLU 14 lone 1 68 - 2 - H LYS 26 - HG3 GLU 14 lone 1 68 - 2 - Peak 159 from cnoeabs.peaks (3.89, 2.31, 35.94 ppm; 3.52 A): 2 out of 14 assignments used, quality = 0.99: HA GLU 14 + HG3 GLU 14 OK 92 100 - 92 - 4.0=68, 139/1.8=16...(24) * HA GLU 14 + HG2 GLU 14 OK 92 100 - 92 - 4.0=68, 139/1.8=16...(24) HA LEU 20 - HG3 GLU 14 OK 14 100 - 14 - 152/3.0=2, 377/3.0=2, 6060/5.0=2 HA LEU 20 - HG2 GLU 14 OK 14 100 - 14 - 152/3.0=2, 377/3.0=2, 6060/5.0=2 HA GLU 40 - HG3 GLU 14 lone 4 78 - 5 - HA GLU 40 - HG2 GLU 14 lone 4 78 - 5 - HA GLU 56 - HG3 GLU 14 lone 2 95 - 3 - HA GLU 56 - HG2 GLU 14 lone 2 95 - 3 - HA VAL 67 - HG3 GLU 14 lone 2 100 - 2 - HA VAL 67 - HG2 GLU 14 lone 2 100 - 2 - HA2 GLY 52 - HG2 GLU 14 lone 2 85 - 2 - HA2 GLY 52 - HG3 GLU 14 lone 2 85 - 2 - HB2 SER 46 - HG2 GLU 14 lone 1 95 - 1 - HB2 SER 46 - HG3 GLU 14 lone 1 95 - 1 - Peak 160 from cnoeabs.peaks (1.99, 2.31, 35.94 ppm; 2.85 A): 4 out of 26 assignments used, quality = 1.00: * HB2 GLU 14 + HG2 GLU 14 OK 92 100 - 92 - 3.0=85, 3.0/139=8...(14) HB2 GLU 14 + HG3 GLU 14 OK 92 100 - 92 - 3.0=85, 3.0/139=8...(14) HB3 GLU 14 + HG3 GLU 14 OK 85 92 - 92 - 3.0=85, 3.0/138=8...(14) HB3 GLU 14 + HG2 GLU 14 OK 85 92 - 92 - 3.0=85, 3.0/138=8...(14) HB2 GLU 13 - HG2 GLU 14 lone 9 96 - 9 - 4.4/6064=5, 7266/4.0=1 HB2 GLU 13 - HG3 GLU 14 lone 9 96 - 9 - 4.4/6064=5, 7266/4.0=1 HB2 LEU 20 - HG3 GLU 14 lone 8 100 - 8 - 388/4.0=1, 3.0/166=1 HB2 LEU 20 - HG2 GLU 14 lone 8 100 - 8 - 388/4.0=1, 3.0/166=1 HB ILE 19 - HG3 GLU 14 lone 4 97 - 4 - HB ILE 19 - HG2 GLU 14 lone 4 97 - 4 - HG12 ILE 19 - HG3 GLU 14 lone 4 98 - 4 - HG12 ILE 19 - HG2 GLU 14 lone 4 98 - 4 - HG2 GLU 13 - HG2 GLU 14 lone 4 76 - 5 - 126/5.0=2, 7265/4.0=2 HG2 GLU 13 - HG3 GLU 14 lone 4 76 - 5 - 126/5.0=2, 7265/4.0=2 HB2 GLU 75 - HG2 GLU 14 lone 3 85 - 3 - 4.1/7065=1 HB2 GLU 75 - HG3 GLU 14 lone 3 85 - 3 - 4.1/7065=1 HB2 ARG 63 - HG2 GLU 14 lone 2 95 - 2 - HB2 ARG 63 - HG3 GLU 14 lone 2 95 - 2 - HB3 ARG 63 - HG2 GLU 14 lone 2 93 - 2 - HB3 ARG 63 - HG3 GLU 14 lone 2 93 - 2 - HB2 LYS 21 - HG3 GLU 14 lone 2 97 - 2 - HB2 LYS 21 - HG2 GLU 14 lone 2 97 - 2 - HG2 GLU 75 - HG2 GLU 14 lone 1 65 - 2 - HG2 GLU 75 - HG3 GLU 14 lone 1 65 - 2 - HB3 HIS 4 - HG2 GLU 14 lone 0 92 - 0 - HB3 HIS 4 - HG3 GLU 14 lone 0 92 - 0 - Peak 161 from cnoeabs.peaks (2.00, 2.31, 35.94 ppm; 2.78 A): 4 out of 24 assignments used, quality = 1.00: * HB3 GLU 14 + HG2 GLU 14 OK 88 100 - 89 - 3.0=78, 156/1.8=7...(14) HB3 GLU 14 + HG3 GLU 14 OK 88 100 - 89 - 3.0=78, 156/1.8=7...(14) HB2 GLU 14 + HG2 GLU 14 OK 81 92 - 89 - 3.0=78, 1.8/156=7...(14) HB2 GLU 14 + HG3 GLU 14 OK 81 92 - 89 - 3.0=78, 1.8/156=7...(14) HB2 LEU 20 - HG2 GLU 14 lone 7 97 - 7 - 388/4.0=1 HB2 LEU 20 - HG3 GLU 14 lone 7 97 - 7 - 388/4.0=1 HB2 GLU 13 - HG3 GLU 14 lone 5 65 - 8 - 4.4/6064=5, 136/4.0=1 HB2 GLU 13 - HG2 GLU 14 lone 5 65 - 8 - 4.4/6064=5, 136/4.0=1 HB ILE 19 - HG3 GLU 14 lone 3 71 - 4 - HB ILE 19 - HG2 GLU 14 lone 3 71 - 4 - HG12 ILE 19 - HG3 GLU 14 lone 3 73 - 4 - HG12 ILE 19 - HG2 GLU 14 lone 3 73 - 4 - HB2 LYS 21 - HG2 GLU 14 lone 1 71 - 2 - HB2 LYS 21 - HG3 GLU 14 lone 1 71 - 2 - HB2 ARG 63 - HG3 GLU 14 lone 1 63 - 1 - HB2 ARG 63 - HG2 GLU 14 lone 1 63 - 1 - HB3 ARG 63 - HG2 GLU 14 lone 1 60 - 1 - HB3 ARG 63 - HG3 GLU 14 lone 1 60 - 1 - HB3 MET 27 - HG3 GLU 14 lone 1 71 - 1 - HB3 MET 27 - HG2 GLU 14 lone 1 71 - 1 - HB3 ARG 25 - HG2 GLU 14 lone 0 60 - 1 - HB3 ARG 25 - HG3 GLU 14 lone 0 60 - 1 - HB3 HIS 4 - HG3 GLU 14 lone 0 57 - 0 - HB3 HIS 4 - HG2 GLU 14 lone 0 57 - 0 - Peak 162 from cnoeabs.peaks (2.31, 2.31, 35.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 14 + HG3 GLU 14 OK 100 100 - 100 * HG2 GLU 14 + HG2 GLU 14 OK 100 100 - 100 Peak 163 from cnoeabs.peaks (2.31, 2.31, 35.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 14 + HG3 GLU 14 OK 100 100 - 100 HG2 GLU 14 + HG2 GLU 14 OK 100 100 - 100 Reference assignment not found: HG3 GLU 14 - HG2 GLU 14 Peak 164 from cnoeabs.peaks (8.13, 2.31, 35.94 ppm; 3.94 A): 2 out of 8 assignments used, quality = 0.87: H ALA 15 + HG3 GLU 14 OK 64 100 - 64 - 6075=18, 6065/5.0=17...(9) * H ALA 15 + HG2 GLU 14 OK 64 100 - 64 - 6075=18, 6065/5.0=17...(9) H HIS 23 - HG3 GLU 14 lone 10 100 - 9 - 6221/4.0=3, 6065/5.0=2...(4) H HIS 23 - HG2 GLU 14 lone 10 100 - 9 - 6221/4.0=3, 6065/5.0=2...(4) H ALA 39 - HG2 GLU 14 lone 9 97 - 9 - 6065/5.0=3, 140/4.0=2...(4) H ALA 39 - HG3 GLU 14 lone 9 97 - 9 - 6065/5.0=3, 140/4.0=2...(4) H SER 24 - HG2 GLU 14 lone 2 57 - 4 - 6239/4.0=1 H SER 24 - HG3 GLU 14 lone 2 57 - 4 - 6239/4.0=1 Peak 165 from cnoeabs.peaks (8.09, 2.31, 35.94 ppm; 3.51 A): 4 out of 8 assignments used, quality = 0.94: * H GLU 14 + HG3 GLU 14 OK 73 100 - 73 - 5.0=35, 6064/1.8=17...(10) H GLU 14 + HG2 GLU 14 OK 73 100 - 73 - 5.0=35, 6064/1.8=17...(10) H ASP 18 + HG3 GLU 14 OK 13 95 - 14 - 134/4.0=5, 151/3.0=3...(4) H ASP 18 + HG2 GLU 14 OK 13 95 - 14 - 134/4.0=5, 151/3.0=3...(4) H ARG 65 - HG2 GLU 14 lone 2 96 - 2 - H ARG 65 - HG3 GLU 14 lone 2 96 - 2 - H LYS 26 - HG2 GLU 14 lone 1 68 - 2 - H LYS 26 - HG3 GLU 14 lone 1 68 - 2 - Peak 166 from cnoeabs.peaks (3.89, 2.31, 35.94 ppm; 3.52 A): 2 out of 14 assignments used, quality = 0.99: * HA GLU 14 + HG3 GLU 14 OK 92 100 - 92 - 4.0=68, 139/1.8=16...(24) HA GLU 14 + HG2 GLU 14 OK 92 100 - 92 - 4.0=68, 139/1.8=16...(24) HA LEU 20 - HG3 GLU 14 OK 14 100 - 14 - 152/3.0=2, 377/3.0=2, 6060/5.0=2 HA LEU 20 - HG2 GLU 14 OK 14 100 - 14 - 152/3.0=2, 377/3.0=2, 6060/5.0=2 HA GLU 40 - HG3 GLU 14 lone 4 78 - 5 - HA GLU 40 - HG2 GLU 14 lone 4 78 - 5 - HA GLU 56 - HG3 GLU 14 lone 2 95 - 3 - HA GLU 56 - HG2 GLU 14 lone 2 95 - 3 - HA VAL 67 - HG3 GLU 14 lone 2 100 - 2 - HA VAL 67 - HG2 GLU 14 lone 2 100 - 2 - HA2 GLY 52 - HG2 GLU 14 lone 2 85 - 2 - HA2 GLY 52 - HG3 GLU 14 lone 2 85 - 2 - HB2 SER 46 - HG2 GLU 14 lone 1 95 - 1 - HB2 SER 46 - HG3 GLU 14 lone 1 95 - 1 - Peak 167 from cnoeabs.peaks (1.99, 2.31, 35.94 ppm; 2.85 A): 4 out of 26 assignments used, quality = 1.00: HB2 GLU 14 + HG2 GLU 14 OK 92 100 - 92 - 3.0=85, 3.0/139=8...(14) * HB2 GLU 14 + HG3 GLU 14 OK 92 100 - 92 - 3.0=85, 3.0/139=8...(14) HB3 GLU 14 + HG3 GLU 14 OK 85 92 - 92 - 3.0=85, 3.0/138=8...(14) HB3 GLU 14 + HG2 GLU 14 OK 85 92 - 92 - 3.0=85, 3.0/138=8...(14) HB2 GLU 13 - HG2 GLU 14 lone 9 96 - 9 - 4.4/6064=5, 7266/4.0=1 HB2 GLU 13 - HG3 GLU 14 lone 9 96 - 9 - 4.4/6064=5, 7266/4.0=1 HB2 LEU 20 - HG3 GLU 14 lone 8 100 - 8 - 388/4.0=1, 3.0/166=1 HB2 LEU 20 - HG2 GLU 14 lone 8 100 - 8 - 388/4.0=1, 3.0/166=1 HB ILE 19 - HG3 GLU 14 lone 4 97 - 4 - HB ILE 19 - HG2 GLU 14 lone 4 97 - 4 - HG12 ILE 19 - HG3 GLU 14 lone 4 98 - 4 - HG12 ILE 19 - HG2 GLU 14 lone 4 98 - 4 - HG2 GLU 13 - HG2 GLU 14 lone 4 76 - 5 - 126/5.0=2, 7265/4.0=2 HG2 GLU 13 - HG3 GLU 14 lone 4 76 - 5 - 126/5.0=2, 7265/4.0=2 HB2 GLU 75 - HG2 GLU 14 lone 3 85 - 3 - 4.1/7065=1 HB2 GLU 75 - HG3 GLU 14 lone 3 85 - 3 - 4.1/7065=1 HB2 ARG 63 - HG2 GLU 14 lone 2 95 - 2 - HB2 ARG 63 - HG3 GLU 14 lone 2 95 - 2 - HB3 ARG 63 - HG2 GLU 14 lone 2 93 - 2 - HB3 ARG 63 - HG3 GLU 14 lone 2 93 - 2 - HB2 LYS 21 - HG3 GLU 14 lone 2 97 - 2 - HB2 LYS 21 - HG2 GLU 14 lone 2 97 - 2 - HG2 GLU 75 - HG2 GLU 14 lone 1 65 - 2 - HG2 GLU 75 - HG3 GLU 14 lone 1 65 - 2 - HB3 HIS 4 - HG2 GLU 14 lone 0 92 - 0 - HB3 HIS 4 - HG3 GLU 14 lone 0 92 - 0 - Peak 168 from cnoeabs.peaks (2.00, 2.31, 35.94 ppm; 2.78 A): 4 out of 24 assignments used, quality = 1.00: HB3 GLU 14 + HG2 GLU 14 OK 88 100 - 89 - 3.0=78, 156/1.8=7...(14) * HB3 GLU 14 + HG3 GLU 14 OK 88 100 - 89 - 3.0=78, 156/1.8=7...(14) HB2 GLU 14 + HG2 GLU 14 OK 81 92 - 89 - 3.0=78, 1.8/156=7...(14) HB2 GLU 14 + HG3 GLU 14 OK 81 92 - 89 - 3.0=78, 1.8/156=7...(14) HB2 LEU 20 - HG2 GLU 14 lone 7 97 - 7 - 388/4.0=1 HB2 LEU 20 - HG3 GLU 14 lone 7 97 - 7 - 388/4.0=1 HB2 GLU 13 - HG3 GLU 14 lone 5 65 - 8 - 4.4/6064=5, 136/4.0=1 HB2 GLU 13 - HG2 GLU 14 lone 5 65 - 8 - 4.4/6064=5, 136/4.0=1 HB ILE 19 - HG3 GLU 14 lone 3 71 - 4 - HB ILE 19 - HG2 GLU 14 lone 3 71 - 4 - HG12 ILE 19 - HG3 GLU 14 lone 3 73 - 4 - HG12 ILE 19 - HG2 GLU 14 lone 3 73 - 4 - HB2 LYS 21 - HG2 GLU 14 lone 1 71 - 2 - HB2 LYS 21 - HG3 GLU 14 lone 1 71 - 2 - HB2 ARG 63 - HG3 GLU 14 lone 1 63 - 1 - HB2 ARG 63 - HG2 GLU 14 lone 1 63 - 1 - HB3 ARG 63 - HG2 GLU 14 lone 1 60 - 1 - HB3 ARG 63 - HG3 GLU 14 lone 1 60 - 1 - HB3 MET 27 - HG3 GLU 14 lone 1 71 - 1 - HB3 MET 27 - HG2 GLU 14 lone 1 71 - 1 - HB3 ARG 25 - HG2 GLU 14 lone 0 60 - 1 - HB3 ARG 25 - HG3 GLU 14 lone 0 60 - 1 - HB3 HIS 4 - HG3 GLU 14 lone 0 57 - 0 - HB3 HIS 4 - HG2 GLU 14 lone 0 57 - 0 - Peak 169 from cnoeabs.peaks (2.31, 2.31, 35.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 14 + HG3 GLU 14 OK 100 100 - 100 HG2 GLU 14 + HG2 GLU 14 OK 100 100 - 100 Reference assignment not found: HG2 GLU 14 - HG3 GLU 14 Peak 170 from cnoeabs.peaks (2.31, 2.31, 35.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 14 + HG3 GLU 14 OK 100 100 - 100 HG2 GLU 14 + HG2 GLU 14 OK 100 100 - 100 Peak 171 from cnoeabs.peaks (8.13, 2.31, 35.94 ppm; 3.94 A): 2 out of 8 assignments used, quality = 0.87: * H ALA 15 + HG3 GLU 14 OK 64 100 - 64 - 6075=18, 6065/5.0=17...(9) H ALA 15 + HG2 GLU 14 OK 64 100 - 64 - 6075=18, 6065/5.0=17...(9) H HIS 23 - HG3 GLU 14 lone 10 100 - 9 - 6221/4.0=3, 6065/5.0=2...(4) H HIS 23 - HG2 GLU 14 lone 10 100 - 9 - 6221/4.0=3, 6065/5.0=2...(4) H ALA 39 - HG2 GLU 14 lone 9 97 - 9 - 6065/5.0=3, 140/4.0=2...(4) H ALA 39 - HG3 GLU 14 lone 9 97 - 9 - 6065/5.0=3, 140/4.0=2...(4) H SER 24 - HG2 GLU 14 lone 2 57 - 4 - 6239/4.0=1 H SER 24 - HG3 GLU 14 lone 2 57 - 4 - 6239/4.0=1 Peak 172 from cnoeabs.peaks (8.13, 4.26, 54.45 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 15 + HA ALA 15 OK 100 100 - 100 - 3.0=100 H ALA 39 - HA ALA 15 OK 14 97 - 14 - 6086/3.6=6, 180/2.1=4...(4) H HIS 23 - HA ALA 15 lone 5 100 - 5 - 180/2.1=2, 6086/3.6=1 H SER 24 - HA ALA 15 lone 1 57 - 2 - Peak 173 from cnoeabs.peaks (4.26, 4.26, 54.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 15 + HA ALA 15 OK 100 100 - 100 Peak 174 from cnoeabs.peaks (1.51, 4.26, 54.45 ppm; 2.87 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 15 + HA ALA 15 OK 100 100 - 100 - 2.1=100 HG LEU 17 - HA ALA 15 OK 17 92 - 19 - 6078/3.0=3, 6088/3.6=3...(9) HG13 ILE 33 - HA ALA 15 OK 17 100 - 17 - 6078/3.0=3, 6088/3.6=2...(8) Peak 175 from cnoeabs.peaks (8.73, 4.26, 54.45 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 16 + HA ALA 15 OK 100 100 - 100 - 3.6=100 H MET 76 - HA ALA 15 OK 13 76 - 17 - 183/2.1=6, 6079/3.0=6 Peak 176 from cnoeabs.peaks (8.07, 4.26, 54.45 ppm; 3.75 A): 4 out of 6 assignments used, quality = 0.92: * H ASP 18 + HA ALA 15 OK 73 100 - 73 - 6121=26, 4.0/178=22...(9) H GLU 14 + HA ALA 15 OK 42 95 - 45 - 6065/3.0=28, 6084/3.6=11...(5) H LEU 17 + HA ALA 15 OK 38 73 - 52 - 6103/3.6=15, 6080/3.0=13...(11) H VAL 50 + HA ALA 15 OK 15 81 - 18 - 6121=5, 6122/3.6=4...(7) H LYS 26 - HA ALA 15 lone 4 95 - 4 - 6080/3.0=1 H ARG 65 - HA ALA 15 lone 4 71 - 5 - 6071/3.0=1 Peak 177 from cnoeabs.peaks (2.65, 4.26, 54.45 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.85: * HB2 ASP 18 + HA ALA 15 OK 85 100 - 85 - 1.8/178=42, 312=40...(8) Peak 178 from cnoeabs.peaks (2.82, 4.26, 54.45 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.77: * HB3 ASP 18 + HA ALA 15 OK 77 100 - 77 - 318=39, 1.8/177=29...(8) HE2 LYS 37 - HA ALA 15 lone 4 83 - 4 - 7272/2.1=2 Peak 179 from cnoeabs.peaks (4.58, 1.51, 18.34 ppm; 6.50 A): 2 out of 3 assignments used, quality = 0.86: * HA ASN 12 + QB ALA 15 OK 84 100 - 84 - 3.0/7270=39, 80/2.9=32...(6) HA ARG 66 + QB ALA 15 OK 10 100 - 10 - 6018/7270=4, 6033/7257=1 HA MET 82 - QB ALA 15 lone 7 100 - 7 - 6018/7270=2 Peak 180 from cnoeabs.peaks (8.13, 1.51, 18.34 ppm; 3.12 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 15 + QB ALA 15 OK 100 100 - 100 - 2.9=100 H ALA 39 - QB ALA 15 OK 14 97 - 14 - 6086/3.6=5, 172/2.1=3 H HIS 23 - QB ALA 15 lone 6 100 - 6 - 4.4/7279=2, 172/2.1=1 H SER 24 - QB ALA 15 lone 1 57 - 2 - Peak 181 from cnoeabs.peaks (4.26, 1.51, 18.34 ppm; 2.98 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 15 + QB ALA 15 OK 100 100 - 100 - 2.1=100 HA MET 59 - QB ALA 15 OK 13 100 - 13 - 6077/2.9=2, 6087/3.6=2...(4) HA GLN 83 - QB ALA 15 lone 5 93 - 5 - 6087/3.6=2 Peak 182 from cnoeabs.peaks (1.51, 1.51, 18.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 15 + QB ALA 15 OK 100 100 - 100 Peak 183 from cnoeabs.peaks (8.73, 1.51, 18.34 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 16 + QB ALA 15 OK 100 100 - 100 - 3.6=100 H MET 76 - QB ALA 15 OK 14 76 - 19 - 6079/2.9=4, 184/4.9=4...(5) Peak 184 from cnoeabs.peaks (8.73, 3.93, 60.30 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 16 + HA ARG 16 OK 100 100 - 100 - 3.0=100 H MET 76 - HA ARG 16 OK 35 76 - 46 - 7052=6, 4.6/2404=6...(12) H ARG 16 - HA GLU 72 OK 33 91 - 37 - 6089=8, ~2397=3...(17) H MET 76 - HA GLU 72 OK 12 63 - 20 - 4.6/2404=5, 7052=3...(6) Peak 185 from cnoeabs.peaks (3.93, 3.93, 60.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 16 + HA ARG 16 OK 100 100 - 100 HA GLU 72 + HA GLU 72 OK 86 86 - 100 Peak 186 from cnoeabs.peaks (2.22, 3.93, 60.30 ppm; 3.40 A): 4 out of 20 assignments used, quality = 1.00: * HB2 ARG 16 + HA ARG 16 OK 100 100 - 100 - 3.0=100 HG2 GLU 72 + HA GLU 72 OK 70 82 - 85 - 3.9=69, 2421/3.0=16...(10) HB VAL 50 + HA ARG 16 OK 55 100 - 55 - 2.1/8151=12, 2.1/8153=7...(21) HG2 GLN 71 + HA GLU 72 OK 45 87 - 52 - 2387/3.0=9, ~2369=9...(18) HB2 GLU 40 - HA GLU 72 OK 33 70 - 47 - 1.8/1358=8, 1350=6...(17) HB2 GLU 40 - HA ARG 16 OK 31 83 - 37 - 1.8/1358=5, 1350=5...(12) HG2 GLU 40 - HA GLU 72 OK 30 70 - 44 - 1.8/7949=7, 3.0/1358=6...(17) HB2 ARG 16 - HA GLU 72 OK 29 91 - 32 - 1.8/207=4, 4.1/184=3...(16) HG2 GLU 72 - HA ARG 16 OK 28 95 - 30 - 2422=5, 1.8/2429=4...(9) HG2 GLU 40 - HA ARG 16 OK 28 83 - 33 - 1.8/7949=5, 3.0/1350=4...(10) HB VAL 78 - HA ARG 16 OK 21 100 - 21 - 4.0/2404=2, 208/3.0=2...(8) HG2 GLN 71 - HA ARG 16 OK 17 98 - 18 - 208/3.0=2, 6090/3.0=1 HG2 GLU 49 - HA ARG 16 OK 16 71 - 23 - 1609=3, 1.8/1616=2...(11) HG2 GLU 49 - HA GLU 72 OK 16 59 - 27 - 1608/3.6=4, 1609=4...(11) HB VAL 78 - HA GLU 72 OK 15 90 - 16 - 2387/3.0=4, ~8717=3...(5) HB VAL 50 - HA GLU 72 OK 14 91 - 15 - 2.1/8151=3, 2.1/8153=2...(4) HB2 PRO 11 - HA ARG 16 OK 11 73 - 15 - 8703/4.9=3, ~7290=1...(4) HB2 PRO 11 - HA GLU 72 poor 6 61 - 11 - 2387/3.0=3, ~6989=1, ~6997=1 HG2 GLU 56 - HA ARG 16 lone 3 60 - 6 - HG2 GLU 56 - HA GLU 72 lone 2 49 - 3 - Peak 187 from cnoeabs.peaks (1.45, 3.93, 60.30 ppm; 3.72 A): 2 out of 14 assignments used, quality = 1.00: * HB3 ARG 16 + HA ARG 16 OK 100 100 - 100 - 3.0=100 QB ALA 39 + HA ARG 16 OK 55 93 - 59 - 7920/3.6=11, 7929=10...(16) QB ALA 45 - HA ARG 16 OK 42 98 - 43 - 8062/5.2=9, 8064/5.2=7...(13) HB3 ARG 16 - HA GLU 72 OK 34 91 - 37 - 207=5, 4.1/184=4...(19) QB ALA 79 - HA ARG 16 OK 19 92 - 21 - 8871/3.0=2, 7929=2...(11) HG3 LYS 80 - HA ARG 16 OK 18 100 - 17 - 199/3.0=2, 6091/3.0=2...(7) HG2 LYS 84 - HA ARG 16 OK 13 78 - 17 - 199/3.0=1, 218/4.0=1...(7) HG3 LYS 84 - HA ARG 16 OK 13 78 - 17 - 199/3.0=1, 218/4.0=1...(7) QB ALA 39 - HA GLU 72 OK 13 81 - 16 - 3.6/6520=3, 7929=3...(4) QB ALA 45 - HA GLU 72 poor 9 87 - 11 - 8079/3.6=4 HG3 LYS 80 - HA GLU 72 lone 6 90 - 6 - HG3 LYS 84 - HA GLU 72 lone 4 65 - 6 - HG2 LYS 84 - HA GLU 72 lone 4 65 - 6 - QB ALA 79 - HA GLU 72 lone 4 79 - 5 - Peak 188 from cnoeabs.peaks (2.14, 3.93, 60.30 ppm; 3.62 A): 4 out of 16 assignments used, quality = 0.94: * HG2 ARG 16 + HA ARG 16 OK 83 100 - 83 - 4.0=75, 6107/3.6=10...(6) HB3 GLU 75 + HA ARG 16 OK 34 71 - 48 - 3.0/8771=7, 3.0/8715=6...(19) HB3 GLN 83 + HA ARG 16 OK 28 99 - 29 - 6107/3.6=3, 210/3.0=3...(16) HB2 GLN 83 + HA ARG 16 OK 28 98 - 29 - 6107/3.6=3, 210/3.0=3...(16) HB3 MET 59 - HA ARG 16 OK 22 100 - 22 - 6092/3.0=4, 6107/3.6=3...(10) HG2 ARG 16 - HA GLU 72 OK 20 91 - 22 - 3.0/207=3, 216=3...(10) HB2 MET 27 - HA ARG 16 OK 13 97 - 13 - 4.3/7556=1, 6092/3.0=1...(6) HB2 LEU 41 - HA ARG 16 OK 10 68 - 15 - 4.0/6533=3, ~7984=1...(5) HB3 GLU 75 - HA GLU 72 OK 10 59 - 18 - 4.0/2404=5, 3.0/8715=3...(6) HB3 MET 82 - HA ARG 16 poor 9 92 - 10 - 210/3.0=2, 6092/3.0=1, 200/3.0=1 HB2 MET 27 - HA GLU 72 poor 9 85 - 11 - 4.3/7556=2, 2.8/8715=1...(5) HB3 GLN 83 - HA GLU 72 lone 9 88 - 10 - 3.0/2402=2, 3.0/2402=2...(5) HB2 GLN 83 - HA GLU 72 lone 9 87 - 10 - 3.0/2402=2, 3.0/2402=2...(5) HB2 LEU 41 - HA GLU 72 poor 9 56 - 15 - 4.0/6533=3, 3.1/8719=2...(5) HB3 MET 59 - HA GLU 72 lone 4 90 - 4 - HB3 MET 82 - HA GLU 72 lone 2 79 - 3 - Peak 189 from cnoeabs.peaks (1.13, 3.93, 60.30 ppm; 3.99 A): 2 out of 10 assignments used, quality = 1.00: * HG3 ARG 16 + HA ARG 16 OK 100 100 - 100 - 4.0=100 HG13 ILE 19 + HA ARG 16 OK 47 71 - 67 - 4.8/193=12, 3.0/334=10...(22) HG12 ILE 33 - HA ARG 16 OK 35 87 - 41 - 6093/3.0=5, 211/3.0=5...(17) QG2 VAL 53 - HA ARG 16 OK 33 68 - 48 - ~8229=5, 8219/3.0=5...(18) HG3 ARG 16 - HA GLU 72 OK 23 91 - 26 - 3.0/207=4, 5.0/184=3...(11) HG12 ILE 33 - HA GLU 72 OK 19 74 - 25 - ~7699=8, ~8717=6...(6) QG2 THR 55 - HA ARG 16 OK 16 85 - 18 - 8291/3.0=3, 6108/3.6=3...(7) HG13 ILE 19 - HA GLU 72 OK 11 59 - 19 - 4.8/193=4, 3.0/334=3...(6) QG2 VAL 53 - HA GLU 72 poor 10 56 - 17 - ~2396=5, ~6992=4, 2.1/8239=2 QG2 THR 55 - HA GLU 72 lone 4 72 - 6 - Peak 192 from cnoeabs.peaks (8.05, 3.93, 60.30 ppm; 4.70 A): 2 out of 8 assignments used, quality = 1.00: * H LEU 17 + HA ARG 16 OK 100 100 - 100 - 3.6=100 H VAL 50 + HA ARG 16 OK 64 100 - 65 - 3.9/8151=14, 214/3.0=10...(20) H ASP 18 - HA ARG 16 OK 42 73 - 58 - 4.6/193=17, 4.5/6104=11...(10) H VAL 50 - HA GLU 72 OK 34 90 - 38 - 6626/3.6=10, 4.6/2403=5...(10) H LEU 17 - HA GLU 72 OK 33 91 - 36 - 4.6/184=5, 4.3/207=4...(16) H ASP 18 - HA GLU 72 OK 13 61 - 21 - 4.6/193=6, 4.5/6104=2...(6) H LYS 26 - HA ARG 16 OK 13 97 - 13 - 214/3.0=2, 6096/3.0=2, 204/3.0=1 H LYS 26 - HA GLU 72 lone 6 85 - 7 - Peak 193 from cnoeabs.peaks (7.77, 3.93, 60.30 ppm; 4.38 A): 2 out of 4 assignments used, quality = 0.68: * H ILE 19 + HA ARG 16 OK 60 100 - 60 - 6138=17, 6139/3.6=11...(12) H ILE 19 + HA GLU 72 OK 21 91 - 23 - 6138=7, 3.8/334=3...(7) HE1 HIS 23 - HA ARG 16 lone 4 78 - 6 - 8144/8151=1 HE1 HIS 23 - HA GLU 72 lone 2 65 - 3 - Peak 194 from cnoeabs.peaks (1.98, 3.93, 60.30 ppm; 3.34 A): 5 out of 28 assignments used, quality = 0.95: * HB ILE 19 + HA ARG 16 OK 56 100 - 56 - 3.8/193=10, 334=9...(21) HG12 ILE 19 + HA ARG 16 OK 53 100 - 53 - 4.8/193=8, 2.1/7394=7...(22) HB2 GLU 75 + HA ARG 16 OK 42 98 - 43 - 3.0/8771=5, 2490=5...(21) HG2 GLU 75 + HA ARG 16 OK 33 89 - 37 - 1.8/8715=5, 8771=5...(14) HB2 GLU 13 + HA ARG 16 OK 32 100 - 32 - ~103=6, ~6083=4, ~104=4...(12) HB2 LEU 20 - HA ARG 16 OK 27 92 - 30 - 4.0/6154=4, 3.1/7446=4...(10) HB ILE 19 - HA GLU 72 OK 15 91 - 17 - 3.8/193=4, 334=3...(6) HB2 GLU 14 - HA ARG 16 OK 14 97 - 14 - ~6085=3, 7275/4.9=3...(6) HB2 GLU 75 - HA GLU 72 OK 13 87 - 16 - 4.0/2404=4, 3.0/8715=3...(6) HG2 GLU 13 - HA ARG 16 OK 13 95 - 14 - 7261/3.0=3, ~7260=2...(5) HG12 ILE 19 - HA GLU 72 OK 13 91 - 14 - 4.8/193=3, 2.1/7394=2...(6) HG2 GLU 75 - HA GLU 72 OK 10 76 - 14 - 5.0/2404=3, 1.8/8715=3...(5) HB3 GLU 14 - HA ARG 16 poor 9 71 - 13 - ~6085=3, 7275/4.9=2...(6) HB2 LEU 20 - HA GLU 72 lone 7 79 - 8 - 4.0/6154=2, 3.1/7446=1...(4) HB2 LYS 21 - HA ARG 16 lone 7 100 - 7 - HB2 LYS 21 - HA GLU 72 lone 3 91 - 3 - HB2 ARG 63 - HA ARG 16 lone 3 100 - 3 - HB3 ARG 63 - HA ARG 16 lone 3 100 - 3 - HB2 GLU 13 - HA GLU 72 lone 2 91 - 2 - HG3 PRO 43 - HA GLU 72 lone 2 56 - 3 - HB2 GLU 14 - HA GLU 72 lone 2 86 - 2 - HG2 GLU 13 - HA GLU 72 lone 2 82 - 2 - HG3 PRO 43 - HA ARG 16 lone 2 68 - 2 - HB3 HIS 4 - HA GLU 72 lone 1 90 - 1 - HB2 ARG 63 - HA GLU 72 lone 1 90 - 1 - HB3 ARG 63 - HA GLU 72 lone 1 90 - 1 - HB3 HIS 4 - HA ARG 16 lone 1 100 - 1 - HB3 GLU 14 - HA GLU 72 lone 1 59 - 1 - Peak 195 from cnoeabs.peaks (3.56, 2.22, 30.46 ppm; 5.00 A): 3 out of 4 assignments used, quality = 0.97: HA VAL 53 + HB2 ARG 16 OK 80 100 - 80 - 8957/3.5=19, 205/1.8=16...(27) * HA GLU 13 + HB2 ARG 16 OK 75 100 - 75 - 103/4.1=23, 104=23...(13) HA VAL 53 + HB VAL 50 OK 48 62 - 77 - 8209/3.0=13, ~8161=12...(26) HA GLU 13 - HB VAL 50 poor 10 62 - 16 - 104=4, 103/196=2...(5) Peak 196 from cnoeabs.peaks (8.73, 2.22, 30.46 ppm; 4.66 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 16 + HB2 ARG 16 OK 100 100 - 100 - 4.1=100 H ARG 16 - HB VAL 50 OK 35 62 - 56 - ~8151=11, 6090=8...(14) H MET 76 - HB2 ARG 16 OK 34 76 - 45 - 3.6/2489=9, 206/1.8=8...(10) H MET 76 - HB VAL 50 poor 7 40 - 18 - ~8154=4, 3.6/2489=2...(5) Peak 197 from cnoeabs.peaks (3.93, 2.22, 30.46 ppm; 4.65 A): 4 out of 14 assignments used, quality = 1.00: * HA ARG 16 + HB2 ARG 16 OK 100 100 - 100 - 3.0=100 HA LEU 17 + HB2 ARG 16 OK 65 87 - 75 - 3.0/6105=15, ~6106=12...(19) HA GLU 72 + HB2 ARG 16 OK 51 97 - 52 - 207/1.8=7, 184/4.1=6...(19) HA ARG 16 + HB VAL 50 OK 49 62 - 79 - 8151/2.1=19, 8153/2.1=12...(25) HA GLU 49 - HB2 ARG 16 OK 40 76 - 54 - ~8125=6, 3.6/204=6...(21) HA LYS 37 - HB2 ARG 16 OK 29 99 - 30 - 207/1.8=4, 6104/4.3=3...(10) HA LEU 17 - HB VAL 50 OK 24 48 - 51 - 8151/2.1=10, 8153/2.1=9...(11) HA LYS 37 - HB VAL 50 OK 22 60 - 36 - 8151/2.1=9, ~8142=9...(8) HA GLU 49 - HB VAL 50 OK 18 40 - 46 - 3.6/6633=11, ~8131=8...(12) HA GLU 72 - HB VAL 50 OK 15 57 - 25 - 8151/2.1=5, 8153/2.1=4...(9) HA CYS 54 - HB2 ARG 16 OK 14 73 - 19 - 8255/4.8=2, 207/1.8=2...(7) HA CYS 54 - HB VAL 50 poor 9 38 - 25 - 8264/2.1=5, ~6694=4...(6) HB2 SER 46 - HB2 ARG 16 lone 4 68 - 6 - ~1550=1 HB2 SER 46 - HB VAL 50 lone 1 35 - 2 - Peak 198 from cnoeabs.peaks (2.22, 2.22, 30.46 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 16 + HB2 ARG 16 OK 100 100 - 100 HB VAL 50 + HB VAL 50 OK 62 62 - 100 Peak 199 from cnoeabs.peaks (1.45, 2.22, 30.46 ppm; 3.39 A): 2 out of 14 assignments used, quality = 1.00: * HB3 ARG 16 + HB2 ARG 16 OK 100 100 - 100 - 1.8=100 QB ALA 39 + HB2 ARG 16 OK 47 93 - 51 - 7920/4.3=7, 7937=7...(17) HB3 ARG 16 - HB VAL 50 OK 41 62 - 67 - 8160/2.1=11, 208=9...(27) QB ALA 45 - HB2 ARG 16 OK 40 98 - 41 - 8062/3.5=10, 8064/3.5=8...(11) QB ALA 79 - HB2 ARG 16 OK 22 92 - 23 - 2.9/7107=3, 8871=2...(14) QB ALA 45 - HB VAL 50 OK 19 58 - 32 - 8072/2.1=16, 8080/3.9=6...(4) HG3 LYS 80 - HB2 ARG 16 OK 18 100 - 18 - 236/3.5=1, 245/3.5=1...(7) HG3 LYS 84 - HB2 ARG 16 OK 16 78 - 20 - 245/3.5=1, 3.6/202=1...(8) HG2 LYS 84 - HB2 ARG 16 OK 16 78 - 20 - 245/3.5=1, 3.6/202=1...(8) QB ALA 79 - HB VAL 50 OK 11 52 - 21 - 2.9/7107=3, ~7106=2...(9) QB ALA 39 - HB VAL 50 poor 10 53 - 19 - 8160/2.1=3, 7920/3.9=3...(5) HG3 LYS 80 - HB VAL 50 poor 7 62 - 11 - 8160/2.1=2, ~8165=1...(4) HG3 LYS 84 - HB VAL 50 poor 7 42 - 17 - 8160/2.1=3, ~8160=2...(6) HG2 LYS 84 - HB VAL 50 poor 7 42 - 17 - 8160/2.1=3, ~8160=2...(6) Peak 200 from cnoeabs.peaks (2.14, 2.22, 30.46 ppm; 3.82 A): 1 out of 16 assignments used, quality = 1.00: * HG2 ARG 16 + HB2 ARG 16 OK 100 100 - 100 - 3.0=100 HG2 ARG 16 - HB VAL 50 OK 39 62 - 62 - ~8155=9, 3.0/208=6...(25) HB3 GLU 75 - HB2 ARG 16 OK 37 71 - 53 - 3.0/2489=7, 3.0/8784=7...(20) HB3 GLN 83 - HB2 ARG 16 OK 34 99 - 34 - 210/1.8=4, ~8937=4...(15) HB2 GLN 83 - HB2 ARG 16 OK 33 98 - 34 - 210/1.8=4, ~8937=4...(15) HB3 MET 59 - HB2 ARG 16 OK 31 100 - 31 - 210/1.8=3, 6092/4.1=3...(14) HB3 MET 82 - HB2 ARG 16 OK 15 92 - 16 - 210/1.8=2, ~7263=1...(4) HB2 MET 27 - HB2 ARG 16 OK 13 97 - 13 - 210/1.8=2, 188/3.0=1...(5) HB2 LEU 41 - HB2 ARG 16 OK 12 68 - 18 - 3.1/7984=3, 210/1.8=2...(6) HB3 MET 82 - HB VAL 50 lone 4 52 - 8 - ~8921=2, ~8920=2 HB3 GLU 75 - HB VAL 50 poor 4 37 - 10 - 3.0/2489=2, 3.0/8784=1, ~8162=1 HB2 MET 27 - HB VAL 50 lone 3 57 - 5 - 7578/2.1=1, ~7579=1 HB2 LEU 41 - HB VAL 50 lone 3 35 - 8 - 3.1/7984=2, ~7983=2 HB3 MET 59 - HB VAL 50 lone 3 62 - 4 - HB3 GLN 83 - HB VAL 50 lone 2 59 - 3 - HB2 GLN 83 - HB VAL 50 lone 2 58 - 3 - Peak 201 from cnoeabs.peaks (1.13, 2.22, 30.46 ppm; 4.64 A): 5 out of 10 assignments used, quality = 1.00: * HG3 ARG 16 + HB2 ARG 16 OK 100 100 - 100 - 3.0=100 HG13 ILE 19 + HB2 ARG 16 OK 57 71 - 81 - 3.1/7387=11, 2.1/7391=10...(34) HG12 ILE 33 + HB2 ARG 16 OK 53 87 - 61 - 211/1.8=7, 2.1/9016=6...(22) QG2 VAL 53 + HB2 ARG 16 OK 50 68 - 73 - 3.2/195=11, ~8229=10...(24) HG3 ARG 16 + HB VAL 50 OK 48 62 - 78 - ~8155=14, ~8160=9...(26) QG2 VAL 53 - HB VAL 50 OK 24 35 - 69 - ~8161=12, 8223/3.0=10...(20) QG2 THR 55 - HB2 ARG 16 OK 22 85 - 25 - 8291=4, 211/1.8=3...(10) HG13 ILE 19 - HB VAL 50 OK 20 37 - 53 - 3.1/7387=9, ~8162=7...(14) HG12 ILE 33 - HB VAL 50 OK 10 48 - 22 - ~7749=2, ~8163=2...(8) QG2 THR 55 - HB VAL 50 lone 3 46 - 7 - 8291=1 Peak 202 from cnoeabs.peaks (2.96, 2.22, 30.46 ppm; 5.80 A): 3 out of 12 assignments used, quality = 1.00: * HD2 ARG 16 + HB2 ARG 16 OK 100 100 - 100 - 3.5=100 HD2 ARG 16 + HB VAL 50 OK 55 62 - 88 - 8155/2.1=31, ~8152=14...(24) HE3 LYS 84 + HB2 ARG 16 OK 46 89 - 52 - 212/1.8=8, 248/3.5=7...(13) HE2 LYS 84 - HB2 ARG 16 OK 42 83 - 51 - 212/1.8=8, ~212=7...(13) HB2 ASN 34 - HB2 ARG 16 OK 16 78 - 20 - 212/1.8=3, 248/3.5=2...(9) HE2 LYS 26 - HB2 ARG 16 OK 16 71 - 22 - 212/1.8=3, 221/3.0=2...(10) HE3 LYS 26 - HB2 ARG 16 OK 13 60 - 21 - 212/1.8=2, ~212=2...(10) HE3 LYS 84 - HB VAL 50 OK 12 49 - 25 - 8155/2.1=7, ~8155=6...(5) HE2 LYS 84 - HB VAL 50 OK 11 45 - 24 - 8155/2.1=7, ~8155=6...(5) HB2 ASN 34 - HB VAL 50 lone 4 42 - 9 - 8155/2.1=3, 7757/6975=2 HE2 LYS 26 - HB VAL 50 lone 3 37 - 9 - 8155/2.1=2, ~8159=1 HE3 LYS 26 - HB VAL 50 lone 3 30 - 9 - ~8155=2, ~8159=1 Peak 203 from cnoeabs.peaks (3.67, 2.22, 30.46 ppm; 4.78 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 16 + HB2 ARG 16 OK 100 100 - 100 - 3.5=100 HD3 ARG 16 + HB VAL 50 OK 48 62 - 78 - ~8155=20, 7297/2.1=10...(25) HA2 GLY 47 - HB2 ARG 16 OK 30 65 - 45 - 213/1.8=8, 1.8/1574=8...(13) HA2 GLY 47 - HB VAL 50 OK 26 34 - 77 - ~8093=22, 8090/2.1=21...(10) Peak 204 from cnoeabs.peaks (8.05, 2.22, 30.46 ppm; 4.02 A): 3 out of 8 assignments used, quality = 0.99: * H LEU 17 + HB2 ARG 16 OK 95 100 - 95 - 4.3=84, 6103/4.1=21...(20) H VAL 50 + HB VAL 50 OK 62 62 - 100 - 3.9=100 H VAL 50 + HB2 ARG 16 OK 51 100 - 52 - 214/1.8=8, 3.9/1640=7...(15) H LEU 17 - HB VAL 50 OK 33 62 - 53 - 1638/2.1=12, 6105=10...(12) H ASP 18 - HB2 ARG 16 OK 24 73 - 33 - 4.5/6105=8, 6122/4.1=6...(7) H ASP 18 - HB VAL 50 OK 11 38 - 29 - 6634/2.1=6, 1644/2.1=5...(7) H LYS 26 - HB2 ARG 16 lone 9 97 - 9 - 214/1.8=2, 6096/4.1=1, 192/3.0=1 H LYS 26 - HB VAL 50 poor 9 57 - 15 - 1644/2.1=4, 1638/2.1=4...(4) Peak 205 from cnoeabs.peaks (3.56, 1.45, 30.46 ppm; 5.75 A): 2 out of 2 assignments used, quality = 0.98: HA VAL 53 + HB3 ARG 16 OK 87 100 - 87 - 8957/3.5=23, 195/1.8=18...(29) * HA GLU 13 + HB3 ARG 16 OK 85 100 - 85 - 103/4.1=30, 104/1.8=23...(18) Peak 206 from cnoeabs.peaks (8.73, 1.45, 30.46 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 16 + HB3 ARG 16 OK 100 100 - 100 - 4.1=100 H MET 76 - HB3 ARG 16 OK 29 76 - 38 - 196/1.8=8, 184/3.0=8...(8) Peak 207 from cnoeabs.peaks (3.93, 1.45, 30.46 ppm; 4.36 A): 3 out of 7 assignments used, quality = 1.00: * HA ARG 16 + HB3 ARG 16 OK 100 100 - 100 - 3.0=100 HA LEU 17 + HB3 ARG 16 OK 68 87 - 78 - 3.0/6106=17, ~6105=9...(23) HA GLU 72 + HB3 ARG 16 OK 47 97 - 48 - 187=5, 184/4.1=5...(20) HA GLU 49 - HB3 ARG 16 OK 41 76 - 55 - 3.0/8125=8, 3.6/214=8...(21) HA LYS 37 - HB3 ARG 16 OK 29 99 - 30 - 6104/4.3=3, 3.6/7875=3...(11) HA CYS 54 - HB3 ARG 16 OK 14 73 - 19 - 8255/4.8=2, 6111/4.3=1...(6) HB2 SER 46 - HB3 ARG 16 lone 5 68 - 8 - 3.9/6585=3, ~1550=1 Peak 208 from cnoeabs.peaks (2.22, 1.45, 30.46 ppm; 3.50 A): 2 out of 10 assignments used, quality = 1.00: * HB2 ARG 16 + HB3 ARG 16 OK 100 100 - 100 - 1.8=100 HB VAL 50 + HB3 ARG 16 OK 68 100 - 68 - 2.1/8160=11, 2.1/8990=7...(27) HB2 GLU 40 - HB3 ARG 16 OK 29 83 - 36 - 1350/3.0=4, 3.0/7952=3...(17) HB VAL 78 - HB3 ARG 16 OK 27 100 - 27 - 4.0/8832=3, ~2607=2...(12) HG2 GLU 40 - HB3 ARG 16 OK 26 83 - 32 - 1.8/7952=4, 7950/3.0=3...(14) HG2 GLU 72 - HB3 ARG 16 OK 25 95 - 26 - 2422/3.0=4, 3.9/207=3...(11) HG2 GLN 71 - HB3 ARG 16 OK 22 98 - 22 - ~7293=2, 8686=1...(8) HG2 GLU 49 - HB3 ARG 16 OK 20 71 - 28 - 3.0/8125=5, 4.0/8121=3...(12) HB2 PRO 11 - HB3 ARG 16 OK 12 73 - 17 - ~8566=2, 7249/4.1=1, ~50=1 HG2 GLU 56 - HB3 ARG 16 lone 5 60 - 8 - Peak 209 from cnoeabs.peaks (1.45, 1.45, 30.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 16 + HB3 ARG 16 OK 100 100 - 100 Peak 210 from cnoeabs.peaks (2.14, 1.45, 30.46 ppm; 4.36 A): 3 out of 8 assignments used, quality = 1.00: * HG2 ARG 16 + HB3 ARG 16 OK 100 100 - 100 - 3.0=100 HB3 GLN 83 + HB3 ARG 16 OK 47 99 - 48 - 3.0/8937=7, 200/1.8=4...(19) HB2 GLN 83 + HB3 ARG 16 OK 47 98 - 48 - 3.0/8937=7, 200/1.8=4...(19) HB3 GLU 75 - HB3 ARG 16 OK 43 71 - 61 - ~8784=6, ~2489=6...(27) HB3 MET 59 - HB3 ARG 16 OK 37 100 - 37 - 200/1.8=4, ~8380=4...(15) HB3 MET 82 - HB3 ARG 16 OK 24 92 - 26 - 4.3/8914=4, 4.7/8935=3...(12) HB2 LEU 41 - HB3 ARG 16 OK 17 68 - 26 - 4.0/7965=3, ~7984=3...(11) HB2 MET 27 - HB3 ARG 16 OK 17 97 - 18 - 200/1.8=2, 188/3.0=2...(9) Peak 211 from cnoeabs.peaks (1.13, 1.45, 30.46 ppm; 4.61 A): 4 out of 5 assignments used, quality = 1.00: * HG3 ARG 16 + HB3 ARG 16 OK 100 100 - 100 - 3.0=100 HG13 ILE 19 + HB3 ARG 16 OK 57 71 - 81 - 3.1/7299=11, ~7387=8...(36) HG12 ILE 33 + HB3 ARG 16 OK 52 87 - 60 - 231/3.5=6, 220/3.0=6...(24) QG2 VAL 53 + HB3 ARG 16 OK 51 68 - 74 - 3.2/205=11, 2.1/8229=10...(27) QG2 THR 55 - HB3 ARG 16 OK 20 85 - 23 - 8291/1.8=4, 6108/4.3=3...(9) Peak 212 from cnoeabs.peaks (2.96, 1.45, 30.46 ppm; 5.26 A): 1 out of 6 assignments used, quality = 1.00: * HD2 ARG 16 + HB3 ARG 16 OK 100 100 - 100 - 3.5=100 HE3 LYS 84 - HB3 ARG 16 OK 37 89 - 42 - 248/3.5=6, 221/3.0=5...(10) HE2 LYS 84 - HB3 ARG 16 OK 34 83 - 42 - 248/3.5=6, 221/3.0=5...(10) HE2 LYS 26 - HB3 ARG 16 OK 13 71 - 18 - 221/3.0=2, 248/3.5=2...(10) HB2 ASN 34 - HB3 ARG 16 OK 13 78 - 16 - 248/3.5=2, 202/1.8=2...(7) HE3 LYS 26 - HB3 ARG 16 OK 10 60 - 17 - 221/3.0=2, 248/3.5=1...(10) Peak 213 from cnoeabs.peaks (3.67, 1.45, 30.46 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 16 + HB3 ARG 16 OK 100 100 - 100 - 3.5=100 HA2 GLY 47 - HB3 ARG 16 OK 30 65 - 46 - ~1574=7, 203/1.8=6...(15) Peak 214 from cnoeabs.peaks (8.05, 1.45, 30.46 ppm; 4.91 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 17 + HB3 ARG 16 OK 100 100 - 100 - 4.3=100 H VAL 50 + HB3 ARG 16 OK 73 100 - 73 - 3.9/8160=12, 3.9/8990=10...(21) H ASP 18 - HB3 ARG 16 OK 40 73 - 55 - 4.5/6106=14, 6122/4.1=10...(11) H LYS 26 - HB3 ARG 16 OK 14 97 - 14 - 6096/4.1=2, 204/1.8=2, 192/3.0=1 Peak 215 from cnoeabs.peaks (8.73, 2.14, 28.98 ppm; 4.49 A): 3 out of 4 assignments used, quality = 0.95: * H ARG 16 + HG2 ARG 16 OK 88 100 - 88 - 5.0=72, 6091/3.0=17...(7) H MET 76 + HB3 GLU 75 OK 41 41 - 100 - 4.1=100 H ARG 16 + HB3 GLU 75 OK 34 63 - 54 - 6092=8, ~8771=6, ~8715=6...(19) H MET 76 - HG2 ARG 16 OK 25 76 - 33 - 206/3.0=6, 196/3.0=6...(13) Peak 216 from cnoeabs.peaks (3.93, 2.14, 28.98 ppm; 4.24 A): 2 out of 14 assignments used, quality = 1.00: * HA ARG 16 + HG2 ARG 16 OK 100 100 - 100 - 4.0=100 HA LEU 17 + HG2 ARG 16 OK 52 87 - 60 - 3.0/6107=15, ~6108=10...(15) HA ARG 16 - HB3 GLU 75 OK 38 63 - 60 - 8715/3.0=9, 8771/3.0=9...(19) HA GLU 72 - HG2 ARG 16 OK 28 97 - 29 - 207/3.0=5, 184/5.0=4...(12) HA GLU 49 - HG2 ARG 16 OK 22 76 - 30 - 8121/3.0=4, ~8125=4...(12) HA LYS 37 - HG2 ARG 16 OK 18 99 - 18 - 207/3.0=3, 1192/3.0=2...(8) HA LYS 37 - HB3 GLU 75 OK 15 61 - 24 - 7034/4.0=4, 8771/3.0=3...(9) HA GLU 72 - HB3 GLU 75 OK 15 58 - 25 - 2404/4.0=8, 8715/3.0=5...(6) HA LEU 17 - HB3 GLU 75 OK 13 49 - 26 - 8771/3.0=4, 3.0/6107=4...(8) HA CYS 54 - HG2 ARG 16 poor 9 73 - 12 - 8255/3.9=3, ~6702=2, 207/3.0=1 HA GLU 49 - HB3 GLU 75 poor 7 41 - 18 - 8771/3.0=3, 7034/4.0=3...(7) HA CYS 54 - HB3 GLU 75 poor 5 39 - 12 - 7034/4.0=3, 8771/3.0=2...(5) HB2 SER 46 - HG2 ARG 16 lone 2 68 - 3 - HB2 SER 46 - HB3 GLU 75 lone 0 36 - 1 - Peak 217 from cnoeabs.peaks (2.22, 2.14, 28.98 ppm; 4.15 A): 2 out of 20 assignments used, quality = 1.00: * HB2 ARG 16 + HG2 ARG 16 OK 100 100 - 100 - 3.0=100 HB VAL 50 + HG2 ARG 16 OK 69 100 - 69 - ~8155=11, 208/3.0=7...(25) HB2 ARG 16 - HB3 GLU 75 OK 37 63 - 60 - 2489/3.0=8, 8784/3.0=8...(25) HB VAL 78 - HB3 GLU 75 OK 34 62 - 54 - 2489/3.0=12, ~8785=11...(14) HB2 GLU 40 - HG2 ARG 16 OK 26 83 - 32 - 1350/4.0=4, 208/3.0=3...(13) HB VAL 78 - HG2 ARG 16 OK 25 100 - 25 - 208/3.0=3, 235/3.0=2...(14) HG2 GLN 71 - HG2 ARG 16 OK 24 98 - 25 - ~7293=4, 208/3.0=2...(11) HG2 GLU 40 - HG2 ARG 16 OK 24 83 - 29 - ~7952=4, 7950/4.0=4...(13) HG2 GLN 71 - HB3 GLU 75 OK 20 59 - 33 - ~9008=7, ~9007=7...(7) HG2 GLU 72 - HG2 ARG 16 OK 20 95 - 21 - 2422/4.0=4, 208/3.0=3...(11) HB2 PRO 11 - HB3 GLU 75 OK 17 39 - 43 - 2489/3.0=6, 8784/3.0=4...(24) HG2 GLU 49 - HG2 ARG 16 OK 15 71 - 22 - ~8125=4, 1609/4.0=2...(9) HB2 PRO 11 - HG2 ARG 16 OK 14 73 - 19 - ~8566=4, 7249/5.0=2...(4) HB VAL 50 - HB3 GLU 75 poor 8 63 - 12 - 2489/3.0=2, 8784/3.0=2, ~8162=1 HG2 GLU 56 - HG2 ARG 16 lone 6 60 - 10 - 3.9/1840=1 HB2 GLU 40 - HB3 GLU 75 lone 3 46 - 7 - 4.6/6544=1 HG2 GLU 72 - HB3 GLU 75 lone 3 55 - 5 - 3.9/2406=1, 8784/3.0=1 HG2 GLU 40 - HB3 GLU 75 lone 3 46 - 6 - 4.9/6544=1 HG2 GLU 49 - HB3 GLU 75 lone 3 37 - 7 - ~9007=2, ~9008=2 HG2 GLU 56 - HB3 GLU 75 lone 1 31 - 3 - Peak 218 from cnoeabs.peaks (1.45, 2.14, 28.98 ppm; 4.80 A): 3 out of 14 assignments used, quality = 1.00: * HB3 ARG 16 + HG2 ARG 16 OK 100 100 - 100 - 3.0=100 QB ALA 45 + HG2 ARG 16 OK 61 98 - 63 - 8062/3.0=23, 8064/3.0=18...(11) QB ALA 39 + HG2 ARG 16 OK 60 93 - 64 - 7922/3.9=14, 8989=12...(15) HB3 ARG 16 - HB3 GLU 75 OK 43 63 - 68 - ~8784=7, ~2489=7...(27) HG2 LYS 84 - HG2 ARG 16 OK 33 78 - 42 - 3.0/7296=5, 3.0/7296=5...(16) HG3 LYS 84 - HG2 ARG 16 OK 33 78 - 42 - 3.0/7296=5, 3.0/7296=5...(16) QB ALA 79 - HG2 ARG 16 OK 32 92 - 35 - 2.1/2617=5, 8871/3.0=4...(14) HG3 LYS 80 - HG2 ARG 16 OK 28 100 - 28 - 236/3.0=3, 245/3.0=3...(13) QB ALA 39 - HB3 GLU 75 OK 18 54 - 33 - 7925/4.1=4, 1338/3.0=4...(14) QB ALA 79 - HB3 GLU 75 OK 17 53 - 33 - ~8769=10, 8873/4.0=6...(9) QB ALA 45 - HB3 GLU 75 lone 5 59 - 8 - 8062/222=1 HG3 LYS 80 - HB3 GLU 75 lone 4 63 - 6 - HG3 LYS 84 - HB3 GLU 75 lone 2 42 - 5 - HG2 LYS 84 - HB3 GLU 75 lone 2 42 - 5 - Peak 219 from cnoeabs.peaks (2.14, 2.14, 28.98 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 16 + HG2 ARG 16 OK 100 100 - 100 HB3 GLU 75 - HB3 GLU 75 OK 37 37 - 100 Peak 220 from cnoeabs.peaks (1.13, 2.14, 28.98 ppm; 3.83 A): 1 out of 10 assignments used, quality = 1.00: * HG3 ARG 16 + HG2 ARG 16 OK 100 100 - 100 - 1.8=100 HG12 ILE 33 - HG2 ARG 16 OK 39 87 - 45 - 228=5, ~1032=4...(20) HG13 ILE 19 - HG2 ARG 16 OK 37 71 - 53 - 211/3.0=5, ~7390=4...(25) QG2 VAL 53 - HG2 ARG 16 OK 34 68 - 49 - ~8957=6, ~8229=5...(19) HG3 ARG 16 - HB3 GLU 75 OK 24 63 - 37 - 3.0/222=4, 228=3...(19) HG13 ILE 19 - HB3 GLU 75 OK 18 37 - 50 - ~8786=5, ~8778=4...(26) QG2 THR 55 - HG2 ARG 16 OK 13 85 - 14 - 8291/3.0=2, 211/3.0=2...(8) HG12 ILE 33 - HB3 GLU 75 poor 6 49 - 13 - ~8786=2, ~8778=1, ~8782=1 QG2 VAL 53 - HB3 GLU 75 poor 4 36 - 12 - ~9008=2, 8249/4.0=2, ~9007=2 QG2 THR 55 - HB3 GLU 75 lone 2 47 - 4 - 8290/3.0=1 Peak 221 from cnoeabs.peaks (2.96, 2.14, 28.98 ppm; 5.58 A): 2 out of 12 assignments used, quality = 1.00: * HD2 ARG 16 + HG2 ARG 16 OK 100 100 - 100 - 3.0=100 HE3 LYS 84 + HG2 ARG 16 OK 48 89 - 54 - 212/3.0=7, 248/3.0=7...(14) HE2 LYS 84 - HG2 ARG 16 OK 44 83 - 53 - 248/3.0=6, 3.0/7296=6...(14) HD2 ARG 16 - HB3 GLU 75 OK 35 63 - 55 - 1.8/222=9, ~8784=7...(19) HE2 LYS 26 - HG2 ARG 16 OK 16 71 - 22 - 212/3.0=2, 3.0/7296=2...(11) HB2 ASN 34 - HG2 ARG 16 OK 15 78 - 18 - 212/3.0=2, 248/3.0=2...(8) HE3 LYS 26 - HG2 ARG 16 OK 13 60 - 22 - 3.0/7296=2, 3.0/7296=2...(11) HB2 ASN 34 - HB3 GLU 75 poor 7 42 - 16 - ~2486=3, ~2496=2...(7) HE3 LYS 84 - HB3 GLU 75 lone 3 50 - 5 - HE2 LYS 84 - HB3 GLU 75 lone 2 46 - 5 - HE2 LYS 26 - HB3 GLU 75 lone 2 37 - 4 - HE3 LYS 26 - HB3 GLU 75 lone 1 31 - 4 - Peak 222 from cnoeabs.peaks (3.67, 2.14, 28.98 ppm; 4.78 A): 1 out of 4 assignments used, quality = 1.00: * HD3 ARG 16 + HG2 ARG 16 OK 100 100 - 100 - 3.0=100 HD3 ARG 16 - HB3 GLU 75 OK 28 63 - 44 - 246=5, ~8784=5...(19) HA2 GLY 47 - HG2 ARG 16 OK 23 65 - 35 - 213/3.0=7, 240/3.0=6...(9) HA2 GLY 47 - HB3 GLU 75 lone 2 34 - 5 - Peak 224 from cnoeabs.peaks (8.73, 1.13, 28.98 ppm; 5.14 A): 1 out of 6 assignments used, quality = 1.00: * H ARG 16 + HG3 ARG 16 OK 100 100 - 100 - 5.0=100 H ARG 16 - HG12 ILE 33 OK 42 80 - 52 - 6093=9, 6088/1.8=8...(13) H ARG 16 - HG13 ILE 19 OK 37 54 - 70 - 6093=10, ~334=8, ~7394=8...(19) H MET 76 - HG3 ARG 16 OK 30 76 - 39 - 206/3.0=8, 196/3.0=7...(11) H MET 76 - HG13 ILE 19 OK 11 34 - 32 - 4.1/8780=7, ~7384=5...(11) H MET 76 - HG12 ILE 33 poor 9 54 - 17 - 4.6/8799=3, 6390/4.6=2...(5) Peak 225 from cnoeabs.peaks (3.93, 1.13, 28.98 ppm; 4.70 A): 2 out of 21 assignments used, quality = 1.00: * HA ARG 16 + HG3 ARG 16 OK 100 100 - 100 - 4.0=100 HA LEU 17 + HG3 ARG 16 OK 59 87 - 68 - 3.0/6108=18, ~6107=12...(15) HA ARG 16 - HG12 ILE 33 OK 43 80 - 53 - 3.0/6093=6, 3.0/211=6...(18) HA ARG 16 - HG13 ILE 19 OK 42 54 - 79 - 193/4.8=17, 334/3.0=13...(23) HA GLU 72 - HG3 ARG 16 OK 34 97 - 35 - 207/3.0=6, 184/5.0=5...(11) HA GLU 49 - HG3 ARG 16 OK 30 76 - 40 - 8121/3.0=5, ~8125=5...(16) HA GLU 72 - HG12 ILE 33 OK 26 75 - 35 - ~7699=12, ~8717=8...(8) HA LEU 17 - HG12 ILE 33 OK 21 63 - 33 - 3.0/6108=6, 255/1.8=5...(9) HA LYS 37 - HG3 ARG 16 OK 20 99 - 20 - 207/3.0=3, 216/1.8=2...(7) HA LEU 17 - HG13 ILE 19 OK 20 41 - 49 - 3.0/6108=8, 334/3.0=8...(13) HA CYS 54 - HG3 ARG 16 OK 13 73 - 17 - 8255/3.9=3, 3.0/6702=2...(8) HA GLU 72 - HG13 ILE 19 OK 13 49 - 25 - 193/4.8=6, 334/3.0=4...(6) HA LYS 37 - HG13 ILE 19 OK 12 52 - 24 - 7394/2.1=5, 334/3.0=5...(6) HA LYS 37 - HG12 ILE 33 poor 8 78 - 10 - 7394/2.1=1, 4.0/7409=1 HA CYS 54 - HG12 ILE 33 poor 6 52 - 12 - 8255/4.6=4, 3.0/6703=1, 8264=1 HA CYS 54 - HG13 ILE 19 poor 6 33 - 19 - 7394/2.1=3, 334/3.0=3...(7) HA GLU 49 - HG13 ILE 19 poor 6 34 - 17 - 7394/2.1=3, 6140/4.8=3...(6) HA GLU 49 - HG12 ILE 33 lone 4 54 - 8 - 3.6/232=1 HB2 SER 46 - HG3 ARG 16 lone 3 68 - 4 - HB2 SER 46 - HG13 ILE 19 lone 1 30 - 3 - HB2 SER 46 - HG12 ILE 33 lone 1 47 - 2 - Peak 226 from cnoeabs.peaks (2.22, 1.13, 28.98 ppm; 4.42 A): 5 out of 30 assignments used, quality = 1.00: * HB2 ARG 16 + HG3 ARG 16 OK 100 100 - 100 - 3.0=100 HB VAL 50 + HG3 ARG 16 OK 75 100 - 75 - ~8155=13, 208/3.0=8...(25) HG2 GLN 71 + HG12 ILE 33 OK 60 76 - 80 - ~7727=18, ~7729=14...(25) HB VAL 78 + HG12 ILE 33 OK 52 79 - 66 - 2.1/8857=8, ~1034=8...(22) HB2 ARG 16 + HG12 ILE 33 OK 48 80 - 59 - 1.8/211=7, 201=6...(22) HB2 ARG 16 - HG13 ILE 19 OK 42 54 - 78 - 7387/3.1=10, 7391/2.1=9...(33) HB2 PRO 11 - HG12 ILE 33 OK 39 52 - 75 - 1.8/8566=19, ~8565=16...(27) HB VAL 78 - HG3 ARG 16 OK 32 100 - 32 - 4.0/8830=5, 208/3.0=3...(15) HG2 GLN 71 - HG3 ARG 16 OK 32 98 - 32 - 3.0/7293=7, 5.0/8676=3...(16) HB2 GLU 40 - HG3 ARG 16 OK 29 83 - 35 - 1350/4.0=5, ~7952=3...(20) HB VAL 50 - HG13 ILE 19 OK 26 53 - 49 - 7387/3.1=8, 7391/2.1=7...(14) HG2 GLU 40 - HG3 ARG 16 OK 26 83 - 31 - ~7952=5, 7954/3.0=4...(16) HB VAL 78 - HG13 ILE 19 OK 23 53 - 45 - 2.1/8857=5, 7391/2.1=5...(15) HG2 GLU 72 - HG3 ARG 16 OK 23 95 - 24 - 2422/4.0=4, 208/3.0=3...(11) HG2 GLN 71 - HG13 ILE 19 OK 23 50 - 45 - 3.0/7293=5, 7391/2.1=5...(16) HB2 PRO 11 - HG3 ARG 16 OK 18 73 - 25 - 1.8/8566=6, 7249/5.0=2...(6) HG2 GLU 49 - HG3 ARG 16 OK 18 71 - 26 - ~8125=4, 9024/3.0=3...(11) HB VAL 50 - HG12 ILE 33 OK 16 80 - 20 - ~7749=2, ~8163=2...(8) HG2 GLU 72 - HG12 ILE 33 poor 8 71 - 12 - 3.9/189=2, ~1030=1 HB2 PRO 11 - HG13 ILE 19 poor 7 33 - 22 - 1.8/8566=6, ~7404=3 HG2 GLU 56 - HG3 ARG 16 poor 7 60 - 11 - 3.0/7819=1, 5.1/6733=1 HG2 GLU 72 - HG13 ILE 19 lone 4 47 - 9 - 7388/3.0=1, 3.9/189=1...(4) HB2 GLU 40 - HG13 ILE 19 lone 3 38 - 9 - 7388/3.0=1, 7387/3.1=1 HG2 GLU 40 - HG13 ILE 19 lone 3 38 - 8 - 7388/3.0=1, 7387/3.1=1 HB2 GLU 40 - HG12 ILE 33 lone 2 59 - 4 - HG2 GLU 56 - HG12 ILE 33 lone 2 41 - 6 - HG2 GLU 40 - HG12 ILE 33 lone 2 59 - 4 - HG2 GLU 49 - HG13 ILE 19 lone 2 31 - 7 - ~7404=2 HG2 GLU 49 - HG12 ILE 33 lone 2 49 - 3 - HG2 GLU 56 - HG13 ILE 19 lone 1 26 - 3 - Peak 227 from cnoeabs.peaks (1.45, 1.13, 28.98 ppm; 3.32 A): 1 out of 21 assignments used, quality = 1.00: * HB3 ARG 16 + HG3 ARG 16 OK 100 100 - 100 - 3.0=100 QB ALA 39 - HG3 ARG 16 OK 35 93 - 38 - 7922/3.9=7, 8989/1.8=6...(13) QB ALA 45 - HG3 ARG 16 OK 34 98 - 35 - 8062/3.0=11, 8064/3.0=8...(9) HB3 ARG 16 - HG13 ILE 19 OK 29 54 - 55 - 7299/3.1=5, ~7387=4...(27) HB3 ARG 16 - HG12 ILE 33 OK 29 80 - 36 - 211=3, 3.0/220=3...(18) QB ALA 79 - HG3 ARG 16 OK 16 92 - 17 - 8871/3.0=2, ~2617=2...(7) HG2 LYS 84 - HG3 ARG 16 OK 14 78 - 18 - ~7296=2, 245/3.0=1...(9) HG3 LYS 84 - HG3 ARG 16 OK 14 78 - 18 - ~7296=2, 245/3.0=1...(9) HG3 LYS 80 - HG3 ARG 16 OK 14 100 - 14 - 236/3.0=2, 245/3.0=1...(5) QB ALA 79 - HG12 ILE 33 OK 14 68 - 20 - 8872/2.1=3, ~7108=3...(9) QB ALA 39 - HG13 ILE 19 lone 4 46 - 9 - 1338/4.0=2, ~6512=1 QB ALA 45 - HG12 ILE 33 lone 3 76 - 4 - QB ALA 39 - HG12 ILE 33 lone 3 70 - 5 - QB ALA 79 - HG13 ILE 19 lone 3 44 - 7 - ~7108=1 HG3 LYS 80 - HG12 ILE 33 lone 2 80 - 2 - QB ALA 45 - HG13 ILE 19 lone 2 50 - 3 - HG2 LYS 84 - HG12 ILE 33 lone 2 56 - 3 - HG3 LYS 84 - HG12 ILE 33 lone 2 56 - 3 - HG3 LYS 80 - HG13 ILE 19 lone 1 53 - 2 - HG3 LYS 84 - HG13 ILE 19 lone 1 35 - 2 - HG2 LYS 84 - HG13 ILE 19 lone 1 35 - 2 - Peak 228 from cnoeabs.peaks (2.14, 1.13, 28.98 ppm; 3.84 A): 1 out of 24 assignments used, quality = 1.00: * HG2 ARG 16 + HG3 ARG 16 OK 100 100 - 100 - 1.8=100 HG2 ARG 16 - HG12 ILE 33 OK 38 80 - 47 - 220=7, ~1032=4...(20) HB3 MET 59 - HG3 ARG 16 OK 34 100 - 34 - 3.0/8380=6, 4.1/8378=4...(16) HB3 GLN 83 - HG3 ARG 16 OK 30 99 - 31 - 210/3.0=3, 200/3.0=3...(13) HB2 GLN 83 - HG3 ARG 16 OK 30 98 - 31 - 210/3.0=3, 200/3.0=3...(13) HG2 ARG 16 - HG13 ILE 19 OK 29 54 - 55 - 220=7, 3.0/211=5...(27) HB3 GLU 75 - HG3 ARG 16 OK 27 71 - 38 - 220=4, 222/3.0=4...(19) HB3 GLU 75 - HG13 ILE 19 OK 16 31 - 52 - 8780=5, ~8786=5, ~8778=4...(24) HB3 MET 82 - HG3 ARG 16 OK 13 92 - 14 - 210/3.0=2, 200/3.0=1...(5) HB2 MET 27 - HG3 ARG 16 OK 13 97 - 13 - 210/3.0=1, 200/3.0=1...(5) HB3 MET 82 - HG12 ILE 33 OK 12 68 - 17 - 8911/2.1=3, ~8912=3...(6) HB2 LEU 41 - HG3 ARG 16 poor 9 68 - 14 - ~7984=2, 210/3.0=1...(4) HB3 GLU 75 - HG12 ILE 33 poor 6 49 - 13 - 8780=2, ~8786=2, ~8778=1 HB3 MET 59 - HG12 ILE 33 lone 6 80 - 7 - 1918/3.0=1 HB2 LEU 41 - HG13 ILE 19 poor 4 30 - 13 - ~9058=2, 1395/2.1=1...(4) HB2 LEU 41 - HG12 ILE 33 lone 4 47 - 7 - ~1034=1 HB3 MET 59 - HG13 ILE 19 lone 3 53 - 5 - HB2 MET 27 - HG13 ILE 19 lone 3 49 - 6 - 7578/3.1=1, ~7579=1 HB3 GLN 83 - HG12 ILE 33 lone 2 77 - 2 - HB2 GLN 83 - HG12 ILE 33 lone 2 76 - 2 - HB3 GLN 83 - HG13 ILE 19 lone 2 51 - 3 - HB2 GLN 83 - HG13 ILE 19 lone 1 50 - 3 - HB2 MET 27 - HG12 ILE 33 lone 1 74 - 2 - HB3 MET 82 - HG13 ILE 19 lone 1 44 - 3 - Peak 229 from cnoeabs.peaks (1.13, 1.13, 28.98 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 16 + HG3 ARG 16 OK 100 100 - 100 HG12 ILE 33 + HG12 ILE 33 OK 63 63 - 100 HG13 ILE 19 - HG13 ILE 19 OK 31 31 - 100 Peak 230 from cnoeabs.peaks (2.96, 1.13, 28.98 ppm; 5.39 A): 2 out of 18 assignments used, quality = 1.00: * HD2 ARG 16 + HG3 ARG 16 OK 100 100 - 100 - 3.0=100 HD2 ARG 16 + HG12 ILE 33 OK 52 80 - 65 - 1.8/231=9, 238=9...(23) HE3 LYS 84 - HG3 ARG 16 OK 43 89 - 48 - 248/3.0=7, 212/3.0=6...(12) HD2 ARG 16 - HG13 ILE 19 OK 40 54 - 74 - ~7390=11, 238=9...(27) HE2 LYS 84 - HG3 ARG 16 OK 39 83 - 48 - 248/3.0=6, 221/1.8=6...(12) HB2 ASN 34 - HG3 ARG 16 OK 17 78 - 21 - 4.0/6405=4, 212/3.0=2...(9) HB2 ASN 34 - HG12 ILE 33 OK 16 56 - 29 - 4.0/6405=15, 7763/4.2=8...(4) HE2 LYS 26 - HG3 ARG 16 OK 14 71 - 20 - 212/3.0=2, 221/1.8=2...(10) HE3 LYS 26 - HG3 ARG 16 OK 12 60 - 19 - 212/3.0=2, 221/1.8=2...(10) HB2 ASN 34 - HG13 ILE 19 poor 5 35 - 15 - 4.0/6405=8, 4.6/7705=2 HE3 LYS 84 - HG12 ILE 33 lone 4 65 - 6 - HE2 LYS 84 - HG12 ILE 33 lone 4 59 - 6 - HE2 LYS 26 - HG12 ILE 33 lone 2 49 - 4 - HE3 LYS 84 - HG13 ILE 19 lone 2 42 - 5 - HE2 LYS 84 - HG13 ILE 19 lone 2 38 - 5 - HE3 LYS 26 - HG12 ILE 33 lone 2 41 - 4 - HE2 LYS 26 - HG13 ILE 19 lone 1 31 - 4 - HE3 LYS 26 - HG13 ILE 19 lone 1 26 - 4 - Peak 231 from cnoeabs.peaks (3.67, 1.13, 28.98 ppm; 4.77 A): 1 out of 6 assignments used, quality = 1.00: * HD3 ARG 16 + HG3 ARG 16 OK 100 100 - 100 - 3.0=100 HD3 ARG 16 - HG12 ILE 33 OK 45 80 - 56 - 247=9, 1.8/238=8...(20) HD3 ARG 16 - HG13 ILE 19 OK 35 54 - 65 - 247=9, 7390/2.1=8...(27) HA2 GLY 47 - HG3 ARG 16 OK 24 65 - 37 - 213/3.0=7, 222/1.8=6...(9) HA2 GLY 47 - HG13 ILE 19 OK 12 28 - 42 - 8092/2.1=10, ~8095=9...(8) HA2 GLY 47 - HG12 ILE 33 poor 6 45 - 13 - ~8095=2, 8092/2.1=2...(5) Peak 232 from cnoeabs.peaks (8.05, 1.13, 28.98 ppm; 5.89 A): 3 out of 12 assignments used, quality = 0.97: * H LEU 17 + HG3 ARG 16 OK 87 100 - 88 - 6103/5.0=32, 6108=21...(16) H VAL 50 + HG3 ARG 16 OK 58 100 - 58 - 214/3.0=14, 204/3.0=8...(11) H LEU 17 + HG12 ILE 33 OK 39 80 - 49 - 6108=8, 6114/1.8=8...(14) H LEU 17 - HG13 ILE 19 OK 39 54 - 74 - 7375/3.1=15, 6139/4.8=13...(16) H ASP 18 - HG3 ARG 16 OK 38 73 - 51 - 4.5/6108=18, 6122/5.0=12...(9) H VAL 50 - HG13 ILE 19 OK 27 53 - 51 - 7375/3.1=14, 7374/2.1=13...(11) H ASP 18 - HG12 ILE 33 OK 19 52 - 38 - 4.6/6149=8, 4.0/7369=8...(9) H ASP 18 - HG13 ILE 19 OK 19 33 - 59 - 6134/4.8=19, 4.0/7369=16...(12) H VAL 50 - HG12 ILE 33 OK 19 80 - 23 - 8172/2.1=3, 6625/4.2=2...(9) H LYS 26 - HG3 ARG 16 OK 14 97 - 15 - 214/3.0=3, 6096/5.0=2...(4) H LYS 26 - HG13 ILE 19 poor 8 49 - 17 - 7375/3.1=6, 7374/2.1=3...(4) H LYS 26 - HG12 ILE 33 lone 7 74 - 10 - 4.6/7709=2, 6278/3.0=1 Peak 234 from cnoeabs.peaks (3.93, 2.96, 44.65 ppm; 6.50 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 16 + HD2 ARG 16 OK 100 100 - 100 - 5.2=100 HA LEU 17 + HD2 ARG 16 OK 71 87 - 82 - ~6108=16, ~6107=16...(17) HA GLU 72 - HD2 ARG 16 OK 45 97 - 46 - 207/3.5=7, 184/6.0=7...(12) HA GLU 49 - HD2 ARG 16 OK 41 76 - 54 - ~8125=8, 8121/3.5=8...(17) HA LYS 37 - HD2 ARG 16 OK 30 99 - 30 - 207/3.5=5, 243/1.8=4...(10) HA CYS 54 - HD2 ARG 16 OK 19 73 - 26 - 8255/2.9=4, 8264/7303=3...(11) HB2 SER 46 - HD2 ARG 16 lone 5 68 - 7 - Peak 235 from cnoeabs.peaks (2.22, 2.96, 44.65 ppm; 4.79 A): 2 out of 10 assignments used, quality = 1.00: * HB2 ARG 16 + HD2 ARG 16 OK 100 100 - 100 - 3.5=100 HB VAL 50 + HD2 ARG 16 OK 79 100 - 79 - 2.1/8155=27, ~8152=11...(24) HB VAL 78 - HD2 ARG 16 OK 30 100 - 30 - 208/3.5=3, 244/1.8=2...(17) HG2 GLN 71 - HD2 ARG 16 OK 30 98 - 30 - ~7293=4, 208/3.5=3...(15) HB2 GLU 40 - HD2 ARG 16 OK 30 83 - 36 - 1350/5.2=4, ~7952=4...(20) HG2 GLU 40 - HD2 ARG 16 OK 27 83 - 32 - 7954/3.5=5, ~7952=5...(16) HG2 GLU 72 - HD2 ARG 16 OK 22 95 - 23 - 2422/5.2=4, 208/3.5=3...(11) HG2 GLU 49 - HD2 ARG 16 OK 19 71 - 27 - ~8125=4, 9024/3.5=3...(12) HB2 PRO 11 - HD2 ARG 16 OK 17 73 - 23 - ~8566=4, 7249/6.0=2...(8) HG2 GLU 56 - HD2 ARG 16 poor 8 60 - 13 - 3.0/7288=2, 8314/8957=1 Peak 236 from cnoeabs.peaks (1.45, 2.96, 44.65 ppm; 4.13 A): 3 out of 7 assignments used, quality = 1.00: * HB3 ARG 16 + HD2 ARG 16 OK 100 100 - 100 - 3.5=100 QB ALA 45 + HD2 ARG 16 OK 57 98 - 58 - 8062/1.8=21, 8064=16...(14) QB ALA 39 + HD2 ARG 16 OK 49 93 - 53 - 7922/2.9=13, 8989/3.0=7...(15) HG3 LYS 80 - HD2 ARG 16 OK 23 100 - 23 - 245/1.8=3, 7312/2.9=2...(9) QB ALA 79 - HD2 ARG 16 OK 22 92 - 24 - 8871/3.5=3, 245/1.8=3...(11) HG3 LYS 84 - HD2 ARG 16 OK 20 78 - 25 - 245/1.8=3, 7312/2.9=2...(10) HG2 LYS 84 - HD2 ARG 16 OK 20 78 - 25 - 245/1.8=3, 7312/2.9=2...(10) Peak 237 from cnoeabs.peaks (2.14, 2.96, 44.65 ppm; 4.79 A): 1 out of 8 assignments used, quality = 1.00: * HG2 ARG 16 + HD2 ARG 16 OK 100 100 - 100 - 3.0=100 HB3 GLN 83 - HD2 ARG 16 OK 40 99 - 41 - 246/1.8=5, 210/3.5=5...(16) HB2 GLN 83 - HD2 ARG 16 OK 40 98 - 41 - 246/1.8=5, 210/3.5=5...(16) HB3 MET 59 - HD2 ARG 16 OK 39 100 - 39 - ~8380=5, 246/1.8=5...(16) HB3 GLU 75 - HD2 ARG 16 OK 33 71 - 46 - 222/1.8=7, ~8784=5...(19) HB3 MET 82 - HD2 ARG 16 OK 18 92 - 20 - 210/3.5=2, 246/1.8=2...(10) HB2 MET 27 - HD2 ARG 16 OK 15 97 - 15 - 246/1.8=2, 7310/2.9=2...(7) HB2 LEU 41 - HD2 ARG 16 OK 13 68 - 19 - ~7302=3, ~7984=2...(8) Peak 238 from cnoeabs.peaks (1.13, 2.96, 44.65 ppm; 4.50 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 16 + HD2 ARG 16 OK 100 100 - 100 - 3.0=100 HG12 ILE 33 - HD2 ARG 16 OK 45 87 - 52 - 231/1.8=7, 220/3.0=5...(21) QG2 VAL 53 - HD2 ARG 16 OK 43 68 - 63 - 3.2/8957=17, ~7297=8...(21) HG13 ILE 19 - HD2 ARG 16 OK 42 71 - 60 - ~7390=9, 247/1.8=6...(26) QG2 THR 55 - HD2 ARG 16 OK 15 85 - 17 - 8291/3.5=3, 247/1.8=2...(8) Peak 239 from cnoeabs.peaks (2.96, 2.96, 44.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 16 + HD2 ARG 16 OK 100 100 - 100 Peak 240 from cnoeabs.peaks (3.67, 2.96, 44.65 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 16 + HD2 ARG 16 OK 100 100 - 100 - 1.8=100 HA2 GLY 47 - HD2 ARG 16 OK 16 65 - 24 - 213/3.5=4, 7307/2.9=3...(10) Peak 243 from cnoeabs.peaks (3.93, 3.67, 44.65 ppm; 6.50 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 16 + HD3 ARG 16 OK 100 100 - 100 - 5.2=100 HA LEU 17 + HD3 ARG 16 OK 71 87 - 82 - ~6108=16, ~6107=16...(18) HA GLU 72 - HD3 ARG 16 OK 45 97 - 46 - 207/3.5=7, 184/6.0=7...(11) HA GLU 49 - HD3 ARG 16 OK 42 76 - 55 - ~8125=8, 8121/3.5=8...(16) HA LYS 37 - HD3 ARG 16 OK 28 99 - 29 - 207/3.5=5, 234/1.8=4...(8) HA CYS 54 - HD3 ARG 16 OK 19 73 - 26 - 8255/2.9=4, 8264/7297=3...(10) HB2 SER 46 - HD3 ARG 16 lone 6 68 - 9 - 4.5/6595=3 Peak 244 from cnoeabs.peaks (2.22, 3.67, 44.65 ppm; 6.09 A): 2 out of 10 assignments used, quality = 1.00: * HB2 ARG 16 + HD3 ARG 16 OK 100 100 - 100 - 3.5=100 HB VAL 50 + HD3 ARG 16 OK 90 100 - 90 - ~8155=27, 2.1/7297=13...(25) HB2 GLU 40 - HD3 ARG 16 OK 42 83 - 51 - ~7952=6, 1350/5.2=6...(22) HG2 GLN 71 - HD3 ARG 16 OK 41 98 - 42 - ~7293=7, 235/1.8=4...(18) HB VAL 78 - HD3 ARG 16 OK 40 100 - 40 - 235/1.8=4, 208/3.5=4...(17) HG2 GLU 40 - HD3 ARG 16 OK 38 83 - 46 - ~7952=8, 7954/3.5=8...(17) HG2 GLU 72 - HD3 ARG 16 OK 32 95 - 34 - 2422/5.2=6, 3.9/243=4...(11) HG2 GLU 49 - HD3 ARG 16 OK 28 71 - 40 - ~8125=7, 9024/3.5=5...(14) HB2 PRO 11 - HD3 ARG 16 OK 24 73 - 32 - ~8566=6, 7249/6.0=3...(14) HG2 GLU 56 - HD3 ARG 16 poor 9 60 - 15 - ~7288=2, ~7819=1...(4) Peak 245 from cnoeabs.peaks (1.45, 3.67, 44.65 ppm; 4.50 A): 3 out of 7 assignments used, quality = 1.00: * HB3 ARG 16 + HD3 ARG 16 OK 100 100 - 100 - 3.5=100 QB ALA 45 + HD3 ARG 16 OK 63 98 - 64 - 8062=29, 8064/1.8=19...(13) QB ALA 39 + HD3 ARG 16 OK 53 93 - 58 - 7922/2.9=15, 8989/3.0=9...(13) HG2 LYS 84 - HD3 ARG 16 OK 28 78 - 36 - 3.6/248=5, 3.6/248=4...(13) HG3 LYS 84 - HD3 ARG 16 OK 28 78 - 36 - 3.6/248=5, 3.6/248=4...(13) HG3 LYS 80 - HD3 ARG 16 OK 26 100 - 26 - 236/1.8=3, 3.0/7302=3...(11) QB ALA 79 - HD3 ARG 16 OK 24 92 - 26 - 236/1.8=3, 8871/3.5=3...(12) Peak 246 from cnoeabs.peaks (2.14, 3.67, 44.65 ppm; 4.98 A): 1 out of 8 assignments used, quality = 1.00: * HG2 ARG 16 + HD3 ARG 16 OK 100 100 - 100 - 3.0=100 HB3 GLN 83 - HD3 ARG 16 OK 43 99 - 43 - 237/1.8=6, 210/3.5=5...(16) HB2 GLN 83 - HD3 ARG 16 OK 43 98 - 43 - 237/1.8=6, 210/3.5=5...(16) HB3 MET 59 - HD3 ARG 16 OK 39 100 - 39 - 237/1.8=5, ~8380=5...(15) HB3 GLU 75 - HD3 ARG 16 OK 35 71 - 50 - 222=9, ~8784=5, ~2489=5...(19) HB2 MET 27 - HD3 ARG 16 OK 17 97 - 17 - 237/1.8=2, 7310/2.9=2...(8) HB3 MET 82 - HD3 ARG 16 OK 17 92 - 18 - 210/3.5=3, 237/1.8=3...(10) HB2 LEU 41 - HD3 ARG 16 OK 15 68 - 22 - 1.8/7302=3, ~7984=3...(9) Peak 247 from cnoeabs.peaks (1.13, 3.67, 44.65 ppm; 4.88 A): 4 out of 5 assignments used, quality = 1.00: * HG3 ARG 16 + HD3 ARG 16 OK 100 100 - 100 - 3.0=100 HG12 ILE 33 + HD3 ARG 16 OK 51 87 - 58 - 231=10, 238/1.8=8...(20) HG13 ILE 19 + HD3 ARG 16 OK 48 71 - 67 - 2.1/7390=10, 231=8...(27) QG2 VAL 53 + HD3 ARG 16 OK 45 68 - 67 - ~8957=14, ~7303=10...(21) QG2 THR 55 - HD3 ARG 16 OK 16 85 - 19 - 8291/3.5=4, 238/1.8=3...(9) Peak 248 from cnoeabs.peaks (2.96, 3.67, 44.65 ppm; 3.82 A): 1 out of 6 assignments used, quality = 1.00: * HD2 ARG 16 + HD3 ARG 16 OK 100 100 - 100 - 1.8=100 HE3 LYS 84 - HD3 ARG 16 OK 24 89 - 27 - 7308/2.9=3, 212/3.5=3...(13) HE2 LYS 84 - HD3 ARG 16 OK 22 83 - 27 - 7308/2.9=3, 212/3.5=3...(13) HB2 ASN 34 - HD3 ARG 16 lone 8 78 - 10 - 7308/2.9=1, 212/3.5=1 HE2 LYS 26 - HD3 ARG 16 lone 7 71 - 10 - 212/3.5=1 HE3 LYS 26 - HD3 ARG 16 lone 6 60 - 9 - Peak 249 from cnoeabs.peaks (3.67, 3.67, 44.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 16 + HD3 ARG 16 OK 100 100 - 100 Peak 251 from cnoeabs.peaks (8.05, 3.95, 57.76 ppm; 3.74 A): 2 out of 8 assignments used, quality = 1.00: * H LEU 17 + HA LEU 17 OK 100 100 - 100 - 3.0=100 H ASP 18 + HA LEU 17 OK 73 73 - 100 - 3.6=100 H VAL 50 - HA LEU 17 OK 45 100 - 45 - 263/3.0=6, 272/3.0=5...(15) H LEU 17 - HA LYS 37 OK 29 84 - 35 - 6111=5, 4.5/289=4...(10) H VAL 50 - HA LYS 37 OK 18 83 - 22 - 3.9/8151=3, 3.9/8153=3...(6) H LYS 26 - HA LEU 17 OK 11 97 - 11 - 263/3.0=1, 272/3.0=1...(6) H ASP 18 - HA LYS 37 OK 11 54 - 19 - 4.1/254=4, 4.1/264=3...(5) H LYS 26 - HA LYS 37 lone 5 77 - 6 - Peak 252 from cnoeabs.peaks (3.95, 3.95, 57.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 17 + HA LEU 17 OK 100 100 - 100 HA LYS 37 + HA LYS 37 OK 76 76 - 100 Peak 253 from cnoeabs.peaks (1.17, 3.95, 57.76 ppm; 3.65 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 17 + HA LEU 17 OK 100 100 - 100 - 3.0=100 QG2 VAL 53 + HA LEU 17 OK 48 98 - 49 - 6112/3.0=8, 274/3.0=7...(15) HB2 LEU 17 - HA LYS 37 OK 36 84 - 43 - 264=7, 1.8/254=6...(13) QG2 THR 55 - HA LEU 17 OK 23 90 - 25 - 8296/3.7=4, 6112/3.0=3...(9) QG2 VAL 53 - HA LYS 37 OK 21 79 - 27 - 8220/3.0=3, 8220/3.0=3...(9) QG2 THR 55 - HA LYS 37 lone 6 70 - 9 - 4.0/6729=2, 4.0/6716=1 Peak 254 from cnoeabs.peaks (2.17, 3.95, 57.76 ppm; 3.43 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 17 + HA LEU 17 OK 100 100 - 100 - 3.0=100 HB3 LEU 17 - HA LYS 37 OK 30 84 - 36 - 273=5, 3.1/289=5...(11) HB2 GLN 83 - HA LEU 17 OK 20 81 - 25 - 6113/3.0=4, 266/3.0=3...(11) HB3 GLN 83 - HA LEU 17 OK 19 78 - 24 - 6113/3.0=3, 266/3.0=3...(11) HB3 MET 59 - HA LEU 17 poor 10 65 - 15 - 266/3.0=2, 6113/3.0=2...(8) HB3 MET 59 - HA LYS 37 lone 2 48 - 4 - ~7858=1 HB2 GLN 83 - HA LYS 37 lone 1 61 - 2 - HB3 GLN 83 - HA LYS 37 lone 1 59 - 2 - Peak 255 from cnoeabs.peaks (1.49, 3.95, 57.76 ppm; 3.83 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 17 + HA LEU 17 OK 100 100 - 100 - 3.7=100 QB ALA 15 + HA LEU 17 OK 53 92 - 58 - 7281/3.0=16, ~6080=7...(12) HG LEU 17 - HA LYS 37 OK 34 84 - 40 - 2.1/289=8, ~7344=6...(9) HG13 ILE 33 - HA LEU 17 OK 28 92 - 30 - 6114/3.0=5, 267/3.0=4...(11) QB ALA 45 - HA LEU 17 OK 11 60 - 18 - 8068/3.0=4, 8080/3.0=3...(6) QB ALA 15 - HA LYS 37 lone 6 72 - 9 - 3.6/6089=1, 7271=1 HG13 ILE 33 - HA LYS 37 lone 6 72 - 8 - 7748/4.0=2 QB ALA 79 - HA LEU 17 lone 4 76 - 5 - QB ALA 45 - HA LYS 37 lone 2 44 - 5 - QB ALA 79 - HA LYS 37 lone 2 57 - 3 - Peak 256 from cnoeabs.peaks (0.74, 3.95, 57.76 ppm; 2.95 A): 6 out of 14 assignments used, quality = 0.94: * QD1 LEU 17 + HA LEU 17 OK 68 100 - 68 - 3.9=43, 288/3.0=6...(15) QD1 LEU 20 + HA LEU 17 OK 44 90 - 49 - 7446=8, 8972/3.0=7...(19) QD1 LEU 20 + HA LYS 37 OK 30 70 - 43 - 7417/3.6=7, 7446=7...(15) QD2 LEU 20 + HA LEU 17 OK 27 63 - 44 - 2.1/7446=7, ~8972=5...(18) QD1 LEU 17 + HA LYS 37 OK 27 84 - 32 - 289=8, 7344/3.0=4...(9) QD2 LEU 20 + HA LYS 37 OK 15 46 - 33 - 2.1/7446=6, 3.1/386=4...(13) QG2 ILE 38 - HA LYS 37 poor 9 44 - 21 - 6496/3.6=3, 4.3/6506=2...(8) QG2 ILE 38 - HA LEU 17 poor 8 60 - 13 - 4.3/6506=2, 4.0/6485=2 QD1 ILE 22 - HA LEU 17 lone 7 78 - 9 - 6115/3.0=1, 6129/3.6=1 QD1 ILE 22 - HA LYS 37 poor 7 59 - 12 - 577/4.9=2, 6496/3.6=2 HG3 LYS 51 - HA LEU 17 lone 7 65 - 10 - HG2 LYS 51 - HA LEU 17 lone 6 63 - 10 - HG3 LYS 51 - HA LYS 37 poor 6 48 - 11 - HG2 LYS 51 - HA LYS 37 poor 5 46 - 11 - Peak 257 from cnoeabs.peaks (0.85, 3.95, 57.76 ppm; 4.21 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 17 + HA LEU 17 OK 100 100 - 100 - 3.9=100 QD2 LEU 17 - HA LYS 37 OK 44 84 - 52 - 7345/3.0=9, 297=9...(14) QD2 LEU 62 - HA LEU 17 OK 23 83 - 27 - 278/3.0=6, 269/3.0=5...(7) QD2 LEU 41 - HA LEU 17 OK 17 76 - 23 - 6116/3.0=3, 269/3.0=3...(8) QD2 LEU 41 - HA LYS 37 OK 16 57 - 29 - 7979/4.0=7, 7982/4.9=5...(8) QD2 LEU 62 - HA LYS 37 lone 5 63 - 9 - ~8457=1 Peak 258 from cnoeabs.peaks (8.07, 3.95, 57.76 ppm; 3.84 A): 2 out of 12 assignments used, quality = 1.00: * H ASP 18 + HA LEU 17 OK 100 100 - 100 - 3.6=100 H LEU 17 + HA LEU 17 OK 73 73 - 100 - 3.0=100 H GLU 14 - HA LEU 17 OK 45 95 - 48 - ~143=7, 279/3.0=6...(14) H VAL 50 - HA LEU 17 OK 33 81 - 42 - 6127/3.0=5, 3.9/8153=4...(15) H LEU 17 - HA LYS 37 OK 18 54 - 34 - 4.5/289=4, 4.0/254=4...(10) H ASP 18 - HA LYS 37 OK 18 84 - 21 - 4.1/254=4, 4.1/264=4...(5) H VAL 50 - HA LYS 37 OK 13 61 - 21 - 3.9/8151=3, 3.9/8153=3...(6) H LYS 26 - HA LEU 17 lone 8 95 - 8 - ~692=1 H ARG 65 - HA LEU 17 lone 4 71 - 6 - H LYS 26 - HA LYS 37 lone 4 75 - 5 - H GLU 14 - HA LYS 37 lone 4 75 - 5 - H ARG 65 - HA LYS 37 lone 2 52 - 3 - Peak 259 from cnoeabs.peaks (8.21, 3.95, 57.76 ppm; 4.32 A): 6 out of 8 assignments used, quality = 0.92: * H LEU 20 + HA LEU 17 OK 68 100 - 69 - 6155=15, 6170/3.9=11...(17) H LEU 20 + HA LYS 37 OK 39 84 - 47 - 6155=9, 4.7/7446=7...(13) H GLY 52 + HA LEU 17 OK 36 92 - 39 - 6662=10, 8193/3.0=4...(12) H LYS 84 + HA LEU 17 OK 16 92 - 17 - 4.1/254=3, 6135/3.6=3...(4) H GLY 52 + HA LYS 37 OK 14 72 - 20 - 6662=5, 4.6/6680=2...(5) H ARG 66 + HA LEU 17 OK 11 99 - 11 - 6892/3.6=4 H ARG 66 - HA LYS 37 lone 6 82 - 7 - H LYS 84 - HA LYS 37 lone 5 72 - 7 - Peak 260 from cnoeabs.peaks (2.00, 3.95, 57.76 ppm; 3.65 A): 5 out of 24 assignments used, quality = 0.96: * HB2 LEU 20 + HA LEU 17 OK 63 100 - 63 - 386=10, 1.8/261=9...(20) HB2 LEU 20 + HA LYS 37 OK 44 84 - 53 - 386=8, 3.1/7446=7...(18) HB2 GLU 14 + HA LEU 17 OK 41 100 - 41 - ~143=6, ~142=5, ~141=4...(16) HB ILE 19 + HA LEU 17 OK 40 92 - 44 - 334=6, 3.8/6140=6...(17) HB3 GLU 14 + HA LEU 17 OK 40 97 - 41 - ~143=6, ~142=5, ~141=4...(16) HG12 ILE 19 - HA LEU 17 OK 37 93 - 40 - 2.1/7394=5, 3.0/334=5...(16) HB2 LYS 21 - HA LYS 37 OK 20 72 - 28 - 447/4.0=4, 4.0/7350=4...(9) HB2 GLU 75 - HA LEU 17 OK 18 73 - 24 - 4.1/7350=3, 3.0/8772=3...(8) HB2 LYS 21 - HA LEU 17 OK 16 92 - 17 - 4.0/7350=5, 7323/3.9=2...(7) HB ILE 19 - HA LYS 37 OK 16 72 - 22 - 334=4, 4.5/6154=3...(5) HG12 ILE 19 - HA LYS 37 OK 13 73 - 17 - 2.1/7394=4, 3.0/334=3...(5) HB2 GLU 13 - HA LEU 17 OK 12 89 - 14 - ~6099=4, 4.4/258=3...(5) HB2 GLU 75 - HA LYS 37 poor 10 54 - 18 - 4.0/7034=3, 1.8/2498=3...(6) HB2 ARG 63 - HA LEU 17 lone 4 87 - 5 - HB3 ARG 63 - HA LEU 17 lone 4 85 - 5 - HG2 GLU 13 - HA LEU 17 lone 4 63 - 6 - 126/3.6=2 HB2 GLU 14 - HA LYS 37 lone 3 82 - 3 - HB2 ARG 63 - HA LYS 37 lone 3 66 - 4 - ~6463=1 HB3 ARG 63 - HA LYS 37 lone 2 65 - 4 - ~6463=1 HB3 GLU 14 - HA LYS 37 lone 2 78 - 3 - HB2 GLU 13 - HA LYS 37 lone 1 68 - 2 - HB3 HIS 4 - HA LEU 17 lone 1 83 - 1 - HG2 GLU 13 - HA LYS 37 lone 1 46 - 2 - HB3 HIS 4 - HA LYS 37 lone 0 63 - 1 - Peak 261 from cnoeabs.peaks (1.37, 3.95, 57.76 ppm; 3.69 A): 3 out of 10 assignments used, quality = 0.95: HG3 LYS 37 + HA LYS 37 OK 72 78 - 92 - 4.0=77, 6473/3.0=15...(23) * HB3 LEU 20 + HA LEU 17 OK 62 100 - 63 - 1.8/386=9, 402/3.9=9...(20) HB3 LEU 20 + HA LYS 37 OK 51 84 - 61 - 6473/3.0=9, 395=8...(21) HG3 LYS 37 - HA LEU 17 OK 24 97 - 25 - 1228=4, 1.8/1217=4...(9) QB ALA 61 - HA LYS 37 OK 11 59 - 19 - 1983/3.0=4, 2.9/1180=3...(7) QB ALA 48 - HA LYS 37 lone 8 79 - 10 - 6473/3.0=2, 6489/3.6=1 QB ALA 48 - HA LEU 17 lone 8 98 - 8 - 3.7/6614=2, ~6606=2, 8148/3.6=2 HG2 LYS 80 - HA LEU 17 lone 6 68 - 8 - 1.8/8964=1, ~6106=1 QB ALA 61 - HA LEU 17 lone 5 78 - 6 - 8425/3.6=1 HG2 LYS 80 - HA LYS 37 lone 4 50 - 7 - 3.0/1193=1 Peak 262 from cnoeabs.peaks (3.89, 1.17, 40.84 ppm; 4.21 A): 3 out of 7 assignments used, quality = 0.97: * HA GLU 14 + HB2 LEU 17 OK 77 100 - 77 - 143/1.8=26, 142=24...(18) HA LEU 20 + HB2 LEU 17 OK 76 100 - 77 - 3.8/8972=15, 381/3.1=14...(25) HA GLU 40 + HB2 LEU 17 OK 43 78 - 55 - 142=11, 143/1.8=11...(14) HA GLU 56 - HB2 LEU 17 OK 33 95 - 35 - 271/1.8=4, 8968/3.1=4...(14) HA2 GLY 52 - HB2 LEU 17 OK 32 85 - 37 - 3.6/6689=5, 8201=5...(11) HA VAL 67 - HB2 LEU 17 OK 23 100 - 23 - ~7347=4, 8968/3.1=4...(7) HB2 SER 46 - HB2 LEU 17 lone 8 95 - 8 - 271/1.8=1, ~7343=1...(4) Peak 263 from cnoeabs.peaks (8.05, 1.17, 40.84 ppm; 3.64 A): 2 out of 4 assignments used, quality = 0.96: * H LEU 17 + HB2 LEU 17 OK 90 100 - 91 - 4.0=73, 6113/1.8=29...(12) H ASP 18 + HB2 LEU 17 OK 62 73 - 85 - 4.1=70, 6127/1.8=16...(10) H VAL 50 - HB2 LEU 17 OK 38 100 - 38 - 272/1.8=7, 3.0/8834=6...(8) H LYS 26 - HB2 LEU 17 lone 9 97 - 9 - 272/1.8=2, 288/3.1=1...(5) Peak 264 from cnoeabs.peaks (3.95, 1.17, 40.84 ppm; 3.82 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 17 + HB2 LEU 17 OK 100 100 - 100 - 3.0=100 HA ARG 16 + HB2 LEU 17 OK 48 87 - 56 - 3.6/6112=18, 273/1.8=7...(17) HA LYS 37 - HB2 LEU 17 OK 44 96 - 47 - 253=8, 254/1.8=7...(13) HA GLU 49 - HB2 LEU 17 OK 38 100 - 38 - 8123=8, 3.6/263=5...(11) HA CYS 54 - HB2 LEU 17 OK 30 99 - 30 - 3.0/6702=5, 273/1.8=4...(14) HA GLU 72 - HB2 LEU 17 OK 14 99 - 13 - 273/1.8=2, 6111/4.0=2...(5) Peak 265 from cnoeabs.peaks (1.17, 1.17, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 17 + HB2 LEU 17 OK 100 100 - 100 Peak 266 from cnoeabs.peaks (2.17, 1.17, 40.84 ppm; 3.15 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 17 + HB2 LEU 17 OK 100 100 - 100 - 1.8=100 HB2 GLN 83 - HB2 LEU 17 OK 17 81 - 21 - 283/3.0=3, 299/3.1=3...(10) HB3 GLN 83 - HB2 LEU 17 OK 16 78 - 21 - 283/3.0=3, 299/3.1=3...(10) HB3 MET 59 - HB2 LEU 17 OK 12 65 - 18 - 4.1/8378=3, 3.0/8380=2...(9) Peak 267 from cnoeabs.peaks (1.49, 1.17, 40.84 ppm; 3.79 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 17 + HB2 LEU 17 OK 100 100 - 100 - 3.0=100 QB ALA 15 - HB2 LEU 17 OK 38 92 - 42 - 7281/4.0=13, 276/1.8=8...(9) HG13 ILE 33 - HB2 LEU 17 OK 27 92 - 29 - 276/1.8=6, 292/3.1=5...(10) QB ALA 45 - HB2 LEU 17 OK 10 60 - 17 - 8068/1.8=4, 8080/4.0=3...(6) QB ALA 79 - HB2 LEU 17 lone 5 76 - 6 - Peak 268 from cnoeabs.peaks (0.74, 1.17, 40.84 ppm; 3.76 A): 3 out of 7 assignments used, quality = 1.00: * QD1 LEU 17 + HB2 LEU 17 OK 100 100 - 100 - 3.1=100 QD1 LEU 20 + HB2 LEU 17 OK 69 90 - 77 - 8972=16, 2.1/8973=11...(34) QD2 LEU 20 + HB2 LEU 17 OK 46 63 - 74 - 2.1/8972=16, 8973=9...(33) HG3 LYS 51 - HB2 LEU 17 OK 11 65 - 17 - 1.8/8973=2, 8973=2...(4) QG2 ILE 38 - HB2 LEU 17 OK 11 60 - 18 - ~7328=3, 277/1.8=1...(7) HG2 LYS 51 - HB2 LEU 17 OK 11 63 - 17 - 1.8/8973=2, 8973=2, 277/1.8=1 QD1 ILE 22 - HB2 LEU 17 OK 10 78 - 13 - 6129/4.1=2, 6115/4.0=1...(5) Peak 269 from cnoeabs.peaks (0.85, 1.17, 40.84 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 17 + HB2 LEU 17 OK 100 100 - 100 - 3.1=100 QD2 LEU 62 - HB2 LEU 17 OK 20 83 - 24 - 278/1.8=6, 286/3.0=4...(7) QD2 LEU 41 - HB2 LEU 17 OK 13 76 - 16 - 278/1.8=3, 286/3.0=2...(6) Peak 270 from cnoeabs.peaks (8.07, 1.17, 40.84 ppm; 3.77 A): 3 out of 6 assignments used, quality = 0.98: * H ASP 18 + HB2 LEU 17 OK 91 100 - 91 - 4.1=77, 6127/1.8=23...(11) H LEU 17 + HB2 LEU 17 OK 67 73 - 92 - 4.0=81, 6113/1.8=22...(10) H GLU 14 + HB2 LEU 17 OK 51 95 - 54 - 3.0/142=13, ~143=11...(13) H VAL 50 - HB2 LEU 17 OK 29 81 - 35 - 6127/1.8=6, 3.0/8834=6...(8) H LYS 26 - HB2 LEU 17 lone 6 95 - 6 - H ARG 65 - HB2 LEU 17 lone 3 71 - 5 - Peak 271 from cnoeabs.peaks (3.89, 2.17, 40.84 ppm; 4.08 A): 3 out of 7 assignments used, quality = 0.95: * HA GLU 14 + HB3 LEU 17 OK 74 100 - 74 - 143=27, 142/1.8=19...(18) HA LEU 20 + HB3 LEU 17 OK 70 100 - 70 - 381/3.1=13, 262/1.8=10...(25) HA GLU 40 + HB3 LEU 17 OK 39 78 - 50 - 143=12, 142/1.8=9...(14) HA GLU 56 - HB3 LEU 17 OK 28 95 - 30 - 262/1.8=4, 8968/3.1=3...(15) HA2 GLY 52 - HB3 LEU 17 OK 22 85 - 25 - 8201/1.8=4, ~8195=4...(9) HA VAL 67 - HB3 LEU 17 OK 20 100 - 20 - ~7347=3, 8968/3.1=3...(7) HB2 SER 46 - HB3 LEU 17 lone 7 95 - 7 - ~7343=1, 6120/4.1=1, 262/1.8=1 Peak 272 from cnoeabs.peaks (8.05, 2.17, 40.84 ppm; 3.62 A): 2 out of 4 assignments used, quality = 0.96: * H LEU 17 + HB3 LEU 17 OK 91 100 - 91 - 4.0=72, 6112/1.8=26...(11) H ASP 18 + HB3 LEU 17 OK 61 73 - 83 - 4.1=68, 4.5/6113=14...(11) H VAL 50 - HB3 LEU 17 OK 35 100 - 35 - 263/1.8=7, 6127=6...(8) H LYS 26 - HB3 LEU 17 lone 8 97 - 8 - 263/1.8=2, 288/3.1=1...(5) Peak 273 from cnoeabs.peaks (3.95, 2.17, 40.84 ppm; 3.99 A): 3 out of 6 assignments used, quality = 1.00: * HA LEU 17 + HB3 LEU 17 OK 100 100 - 100 - 3.0=100 HA ARG 16 + HB3 LEU 17 OK 52 87 - 60 - 3.6/6113=22, 264/1.8=7...(17) HA LYS 37 + HB3 LEU 17 OK 45 96 - 48 - 254=8, 289/3.1=7...(13) HA GLU 49 - HB3 LEU 17 OK 36 100 - 36 - 8123/1.8=8, 3.6/272=5...(11) HA CYS 54 - HB3 LEU 17 OK 27 99 - 27 - 264/1.8=4, 289/3.1=3...(12) HA GLU 72 - HB3 LEU 17 OK 14 99 - 14 - 264/1.8=2, 6111/4.0=2...(6) Peak 274 from cnoeabs.peaks (1.17, 2.17, 40.84 ppm; 3.16 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 17 + HB3 LEU 17 OK 100 100 - 100 - 1.8=100 QG2 VAL 53 - HB3 LEU 17 OK 35 98 - 35 - 290/3.1=5, 298/3.1=5...(12) QG2 THR 55 - HB3 LEU 17 OK 15 90 - 16 - 8296/3.0=4, 298/3.1=3...(7) Peak 275 from cnoeabs.peaks (2.17, 2.17, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 17 + HB3 LEU 17 OK 100 100 - 100 Peak 276 from cnoeabs.peaks (1.49, 2.17, 40.84 ppm; 3.78 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 17 + HB3 LEU 17 OK 100 100 - 100 - 3.0=100 QB ALA 15 - HB3 LEU 17 OK 38 92 - 42 - 7281/4.0=13, 267/1.8=8...(9) HG13 ILE 33 - HB3 LEU 17 OK 26 92 - 28 - 267/1.8=6, 292/3.1=5...(10) QB ALA 45 - HB3 LEU 17 poor 9 60 - 16 - 8068=4, 8080/4.0=3...(7) QB ALA 79 - HB3 LEU 17 lone 4 76 - 5 - 267/1.8=1 Peak 277 from cnoeabs.peaks (0.74, 2.17, 40.84 ppm; 4.00 A): 3 out of 7 assignments used, quality = 1.00: * QD1 LEU 17 + HB3 LEU 17 OK 100 100 - 100 - 3.1=100 QD1 LEU 20 + HB3 LEU 17 OK 70 90 - 78 - 8972/1.8=17, 7446/3.0=9...(31) QD2 LEU 20 + HB3 LEU 17 OK 47 63 - 75 - ~8972=13, 8973/1.8=8...(32) QG2 ILE 38 - HB3 LEU 17 OK 11 60 - 18 - ~7328=3, 268/1.8=2...(7) HG3 LYS 51 - HB3 LEU 17 OK 10 65 - 15 - 268/1.8=2, ~8973=2...(6) QD1 ILE 22 - HB3 LEU 17 poor 10 78 - 13 - 6129/4.1=2, 268/1.8=2...(6) HG2 LYS 51 - HB3 LEU 17 poor 10 63 - 15 - 268/1.8=2, ~8973=2...(6) Peak 278 from cnoeabs.peaks (0.85, 2.17, 40.84 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 17 + HB3 LEU 17 OK 100 100 - 100 - 3.1=100 QD2 LEU 62 - HB3 LEU 17 OK 21 83 - 25 - 269/1.8=6, 286/3.0=4...(8) QD2 LEU 41 - HB3 LEU 17 OK 13 76 - 16 - 269/1.8=4, 286/3.0=2...(6) Peak 279 from cnoeabs.peaks (8.07, 2.17, 40.84 ppm; 3.73 A): 3 out of 6 assignments used, quality = 0.98: * H ASP 18 + HB3 LEU 17 OK 88 100 - 88 - 4.1=75, 4.5/6113=14...(11) H LEU 17 + HB3 LEU 17 OK 67 73 - 91 - 4.0=79, 6112/1.8=20...(11) H GLU 14 + HB3 LEU 17 OK 51 95 - 55 - 3.0/143=17, ~142=8...(14) H VAL 50 - HB3 LEU 17 OK 25 81 - 31 - 6127=8, 6126/1.8=5...(8) H LYS 26 - HB3 LEU 17 lone 5 95 - 5 - H ARG 65 - HB3 LEU 17 lone 4 71 - 5 - Peak 280 from cnoeabs.peaks (8.05, 1.49, 26.60 ppm; 4.85 A): 3 out of 4 assignments used, quality = 1.00: * H LEU 17 + HG LEU 17 OK 98 100 - 98 - 5.1=87, 6116/2.1=33...(14) H ASP 18 + HG LEU 17 OK 57 73 - 78 - 6127/3.0=18, 3.0/7363=15...(13) H VAL 50 + HG LEU 17 OK 50 100 - 50 - 288/2.1=10, 296/2.1=9...(11) H LYS 26 - HG LEU 17 OK 13 97 - 13 - 288/2.1=3, 296/2.1=2...(5) Peak 281 from cnoeabs.peaks (3.95, 1.49, 26.60 ppm; 4.59 A): 3 out of 6 assignments used, quality = 1.00: * HA LEU 17 + HG LEU 17 OK 100 100 - 100 - 3.7=100 HA LYS 37 + HG LEU 17 OK 49 96 - 52 - ~7344=10, ~7345=9...(10) HA ARG 16 + HG LEU 17 OK 49 87 - 56 - 3.6/6114=16, 289/2.1=7...(12) HA GLU 49 - HG LEU 17 OK 36 100 - 36 - 8123/3.0=10, 3.6/280=6...(8) HA CYS 54 - HG LEU 17 OK 29 99 - 29 - 8266/2.1=5, 264/3.0=4...(10) HA GLU 72 - HG LEU 17 OK 14 99 - 14 - 289/2.1=2, 264/3.0=2...(5) Peak 282 from cnoeabs.peaks (1.17, 1.49, 26.60 ppm; 4.27 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 17 + HG LEU 17 OK 100 100 - 100 - 3.0=100 QG2 VAL 53 + HG LEU 17 OK 50 98 - 51 - 290/2.1=11, 298/2.1=11...(11) QG2 THR 55 - HG LEU 17 OK 26 90 - 28 - 8296=6, 298/2.1=5...(8) Peak 283 from cnoeabs.peaks (2.17, 1.49, 26.60 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 17 + HG LEU 17 OK 100 100 - 100 - 3.0=100 HB2 GLN 83 - HG LEU 17 OK 25 81 - 30 - 291/2.1=5, 299/2.1=5...(10) HB3 GLN 83 - HG LEU 17 OK 24 78 - 30 - 291/2.1=5, 299/2.1=5...(10) HB3 MET 59 - HG LEU 17 OK 12 65 - 18 - 299/2.1=3, 266/3.0=3...(8) Peak 284 from cnoeabs.peaks (1.49, 1.49, 26.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 17 + HG LEU 17 OK 100 100 - 100 Peak 285 from cnoeabs.peaks (0.74, 1.49, 26.60 ppm; 3.43 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 17 + HG LEU 17 OK 100 100 - 100 - 2.1=100 QD1 LEU 20 + HG LEU 17 OK 54 90 - 60 - 8972/3.0=10, 301/2.1=9...(23) QD2 LEU 20 - HG LEU 17 OK 33 63 - 53 - ~8972=7, 301/2.1=5...(22) QG2 ILE 38 - HG LEU 17 poor 9 60 - 16 - ~7328=3, 301/2.1=2...(5) QD1 ILE 22 - HG LEU 17 poor 9 78 - 11 - 7487/7360=1, 301/2.1=1 HG3 LYS 51 - HG LEU 17 poor 7 65 - 10 - 301/2.1=1, 268/3.0=1 HG2 LYS 51 - HG LEU 17 lone 6 63 - 10 - 301/2.1=1 Peak 286 from cnoeabs.peaks (0.85, 1.49, 26.60 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 17 + HG LEU 17 OK 100 100 - 100 - 2.1=100 QD2 LEU 62 - HG LEU 17 OK 17 83 - 20 - 278/3.0=4, 294/2.1=4...(6) QD2 LEU 41 - HG LEU 17 OK 10 76 - 13 - 294/2.1=3, 269/3.0=3...(5) Peak 287 from cnoeabs.peaks (8.07, 1.49, 26.60 ppm; 4.91 A): 3 out of 6 assignments used, quality = 0.98: * H ASP 18 + HG LEU 17 OK 83 100 - 83 - 6127/3.0=25, 6130/2.1=19...(14) H LEU 17 + HG LEU 17 OK 72 73 - 98 - 5.1=89, 6116/2.1=25...(11) H GLU 14 + HG LEU 17 OK 66 95 - 70 - ~7962=14, ~143=13...(14) H VAL 50 - HG LEU 17 OK 36 81 - 45 - 6130/2.1=9, 6127/3.0=7...(11) H LYS 26 - HG LEU 17 lone 9 95 - 9 - 295/2.1=2, 296/2.1=1, 270/3.0=1 H ARG 65 - HG LEU 17 lone 6 71 - 9 - 303/2.1=2, 295/2.1=1, 3.6/7342=1 Peak 288 from cnoeabs.peaks (8.05, 0.74, 23.19 ppm; 4.30 A): 3 out of 4 assignments used, quality = 0.99: * H LEU 17 + QD1 LEU 17 OK 97 100 - 97 - 4.5=85, 6116/2.1=28...(14) H ASP 18 + QD1 LEU 17 OK 53 73 - 72 - 6127/3.1=15, 3.6/289=15...(13) H VAL 50 + QD1 LEU 17 OK 51 100 - 51 - 296/2.1=8, 3.9/7320=7...(12) H LYS 26 - QD1 LEU 17 OK 13 97 - 13 - 296/2.1=2, 280/2.1=2...(6) Peak 289 from cnoeabs.peaks (3.95, 0.74, 23.19 ppm; 3.15 A): 5 out of 6 assignments used, quality = 0.92: * HA LEU 17 + QD1 LEU 17 OK 76 100 - 76 - 3.9=52, 3.0/288=7...(15) HA LYS 37 + QD1 LEU 17 OK 34 96 - 35 - 3.0/7344=5, 256=5...(9) HA ARG 16 + QD1 LEU 17 OK 28 87 - 32 - 3.6/288=6, 3.0/8967=4...(10) HA GLU 49 + QD1 LEU 17 OK 20 100 - 20 - 8123/3.1=4, 3.6/288=3...(6) HA CYS 54 + QD1 LEU 17 OK 17 99 - 17 - 264/3.1=2, 297/2.1=2...(7) HA GLU 72 - QD1 LEU 17 lone 8 99 - 8 - Peak 290 from cnoeabs.peaks (1.17, 0.74, 23.19 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 17 + QD1 LEU 17 OK 100 100 - 100 - 3.1=100 QG2 VAL 53 - QD1 LEU 17 OK 40 98 - 41 - 298/2.1=8, 282/2.1=7...(12) QG2 THR 55 - QD1 LEU 17 OK 18 90 - 20 - 8296/2.1=5, 298/2.1=4...(6) Peak 291 from cnoeabs.peaks (2.17, 0.74, 23.19 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 17 + QD1 LEU 17 OK 100 100 - 100 - 3.1=100 HB2 GLN 83 - QD1 LEU 17 OK 23 81 - 28 - 283/2.1=5, 299/2.1=5...(9) HB3 GLN 83 - QD1 LEU 17 OK 22 78 - 28 - 283/2.1=5, 299/2.1=5...(9) HB3 MET 59 - QD1 LEU 17 OK 12 65 - 18 - 299/2.1=3, 266/3.1=3...(8) Peak 292 from cnoeabs.peaks (1.49, 0.74, 23.19 ppm; 3.03 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 17 + QD1 LEU 17 OK 100 100 - 100 - 2.1=100 QB ALA 15 - QD1 LEU 17 OK 26 92 - 28 - 7281/4.5=7, 300/2.1=5...(8) HG13 ILE 33 - QD1 LEU 17 OK 21 92 - 22 - 7745/7329=4, 300/2.1=4...(11) QB ALA 45 - QD1 LEU 17 lone 6 60 - 9 - 8068/3.1=2, 8080/4.5=1...(4) QB ALA 79 - QD1 LEU 17 lone 3 76 - 3 - Peak 293 from cnoeabs.peaks (0.74, 0.74, 23.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 17 + QD1 LEU 17 OK 100 100 - 100 Peak 294 from cnoeabs.peaks (0.85, 0.74, 23.19 ppm; 2.72 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 17 + QD1 LEU 17 OK 100 100 - 100 - 2.1=100 QD2 LEU 62 - QD1 LEU 17 OK 11 83 - 13 - 286/2.1=2, 278/3.1=2...(5) QD2 LEU 41 - QD1 LEU 17 lone 7 76 - 10 - 286/2.1=2, 269/3.1=1, 278/3.1=1 Peak 295 from cnoeabs.peaks (8.07, 0.74, 23.19 ppm; 4.30 A): 3 out of 6 assignments used, quality = 0.97: * H ASP 18 + QD1 LEU 17 OK 77 100 - 77 - 6127/3.1=21, 3.6/289=15...(14) H LEU 17 + QD1 LEU 17 OK 71 73 - 96 - 4.5=86, 6116/2.1=21...(10) H GLU 14 + QD1 LEU 17 OK 58 95 - 62 - ~7962=11, ~143=9...(14) H VAL 50 - QD1 LEU 17 OK 37 81 - 46 - 3.9/7320=7, 6130/2.1=7...(12) H LYS 26 - QD1 LEU 17 lone 9 95 - 9 - 4.6/7344=1, 296/2.1=1 H ARG 65 - QD1 LEU 17 poor 7 71 - 10 - 303/2.1=2 Peak 296 from cnoeabs.peaks (8.05, 0.85, 25.87 ppm; 4.46 A): 3 out of 4 assignments used, quality = 1.00: * H LEU 17 + QD2 LEU 17 OK 99 100 - 99 - 4.5=95, 6113/3.1=28...(13) H ASP 18 + QD2 LEU 17 OK 52 73 - 71 - 4.5/6116=18, 6127/3.1=16...(11) H VAL 50 + QD2 LEU 17 OK 47 100 - 47 - 288/2.1=9, 280/2.1=7...(11) H LYS 26 - QD2 LEU 17 OK 11 97 - 11 - 288/2.1=2, 280/2.1=2...(5) Peak 297 from cnoeabs.peaks (3.95, 0.85, 25.87 ppm; 4.30 A): 3 out of 6 assignments used, quality = 1.00: * HA LEU 17 + QD2 LEU 17 OK 100 100 - 100 - 3.9=100 HA LYS 37 + QD2 LEU 17 OK 52 96 - 55 - 257=11, 3.0/7345=10...(14) HA ARG 16 + QD2 LEU 17 OK 49 87 - 57 - 3.6/6116=21, 289/2.1=7...(12) HA GLU 49 - QD2 LEU 17 OK 35 100 - 35 - 8123/3.1=8, 3.6/296=6...(9) HA CYS 54 - QD2 LEU 17 OK 28 99 - 28 - 289/2.1=5, 264/3.1=4...(10) HA GLU 72 - QD2 LEU 17 OK 12 99 - 12 - 289/2.1=2, 192/4.5=2...(5) Peak 298 from cnoeabs.peaks (1.17, 0.85, 25.87 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 17 + QD2 LEU 17 OK 100 100 - 100 - 3.1=100 QG2 VAL 53 - QD2 LEU 17 OK 39 98 - 40 - 290/2.1=9, 282/2.1=7...(11) QG2 THR 55 - QD2 LEU 17 OK 19 90 - 21 - 8296/2.1=5, 290/2.1=4...(6) Peak 299 from cnoeabs.peaks (2.17, 0.85, 25.87 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 17 + QD2 LEU 17 OK 100 100 - 100 - 3.1=100 HB2 GLN 83 - QD2 LEU 17 OK 21 81 - 26 - 283/2.1=5, 291/2.1=5...(9) HB3 GLN 83 - QD2 LEU 17 OK 20 78 - 26 - 283/2.1=5, 291/2.1=4...(9) HB3 MET 59 - QD2 LEU 17 OK 12 65 - 18 - 266/3.1=3, 291/2.1=2...(8) Peak 300 from cnoeabs.peaks (1.49, 0.85, 25.87 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 17 + QD2 LEU 17 OK 100 100 - 100 - 2.1=100 QB ALA 15 - QD2 LEU 17 OK 25 92 - 28 - 7281/4.5=8, 292/2.1=6...(8) HG13 ILE 33 - QD2 LEU 17 OK 19 92 - 20 - 292/2.1=5, 267/3.1=3...(9) QB ALA 45 - QD2 LEU 17 lone 6 60 - 9 - 8068/3.1=2, 8080/4.5=2...(4) QB ALA 79 - QD2 LEU 17 lone 3 76 - 4 - Peak 301 from cnoeabs.peaks (0.74, 0.85, 25.87 ppm; 3.19 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 17 + QD2 LEU 17 OK 100 100 - 100 - 2.1=100 QD1 LEU 20 + QD2 LEU 17 OK 54 90 - 59 - 8972/3.1=8, 285/2.1=7...(27) QD2 LEU 20 - QD2 LEU 17 OK 32 63 - 51 - ~8972=5, 418/2.1=5...(22) QG2 ILE 38 - QD2 LEU 17 poor 9 60 - 15 - ~7328=2, 285/2.1=1...(4) QD1 ILE 22 - QD2 LEU 17 lone 8 78 - 10 - 285/2.1=1 HG3 LYS 51 - QD2 LEU 17 lone 6 65 - 9 - HG2 LYS 51 - QD2 LEU 17 lone 6 63 - 9 - Peak 302 from cnoeabs.peaks (0.85, 0.85, 25.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 17 + QD2 LEU 17 OK 100 100 - 100 Peak 303 from cnoeabs.peaks (8.07, 0.85, 25.87 ppm; 4.48 A): 3 out of 6 assignments used, quality = 0.98: * H ASP 18 + QD2 LEU 17 OK 77 100 - 77 - 6127/3.1=22, 4.5/6116=19...(11) H LEU 17 + QD2 LEU 17 OK 73 73 - 99 - 4.5=97, 6113/3.1=21...(11) H GLU 14 + QD2 LEU 17 OK 62 95 - 65 - 3.0/7962=19, ~143=10...(14) H VAL 50 - QD2 LEU 17 OK 34 81 - 42 - 6130=8, 6127/3.1=6...(10) H ARG 65 - QD2 LEU 17 OK 12 71 - 16 - 4.0/7324=2, 4.9/9054=2...(7) H LYS 26 - QD2 LEU 17 lone 7 95 - 7 - 295/2.1=1, 287/2.1=1 Peak 304 from cnoeabs.peaks (8.07, 4.34, 57.84 ppm; 3.57 A): 1 out of 6 assignments used, quality = 1.00: * H ASP 18 + HA ASP 18 OK 100 100 - 100 - 3.0=100 H VAL 50 - HA ASP 18 OK 20 81 - 25 - 6134/3.6=6, 6131=5...(6) H LEU 17 - HA ASP 18 OK 18 73 - 25 - 6139/3.6=6, 5.1/7342=5...(5) H GLU 14 - HA ASP 18 OK 17 95 - 18 - 319/3.0=3, ~134=2...(8) H ARG 65 - HA ASP 18 poor 10 71 - 14 - 4.7/7352=2, 6878=2...(5) H LYS 26 - HA ASP 18 lone 8 95 - 8 - 4.6/6261=1 Peak 305 from cnoeabs.peaks (4.34, 4.34, 57.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 18 + HA ASP 18 OK 100 100 - 100 Peak 306 from cnoeabs.peaks (2.65, 4.34, 57.84 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 18 + HA ASP 18 OK 100 100 - 100 - 3.0=100 Peak 307 from cnoeabs.peaks (2.82, 4.34, 57.84 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 18 + HA ASP 18 OK 100 100 - 100 - 3.0=100 HE2 LYS 37 - HA ASP 18 OK 11 83 - 13 - 6144/3.6=3, 6133/3.0=3...(4) Peak 308 from cnoeabs.peaks (7.77, 4.34, 57.84 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 19 + HA ASP 18 OK 100 100 - 100 - 3.6=100 HE1 HIS 23 - HA ASP 18 OK 12 78 - 15 - 324/4.6=4, 317/3.0=3...(4) Peak 309 from cnoeabs.peaks (8.69, 4.34, 57.84 ppm; 4.18 A): 3 out of 3 assignments used, quality = 0.75: * H LYS 21 + HA ASP 18 OK 61 100 - 61 - 6175=13, 6176/3.6=12...(17) H MET 76 + HA ASP 18 OK 25 90 - 28 - 6176/3.6=8, 6175=5...(8) H GLY 32 + HA ASP 18 OK 13 99 - 13 - 6152/3.6=2, 4.7/311=1...(4) Peak 310 from cnoeabs.peaks (1.98, 4.34, 57.84 ppm; 3.60 A): 5 out of 14 assignments used, quality = 0.93: * HB2 LYS 21 + HA ASP 18 OK 51 100 - 52 - 4.0/309=11, 1.8/311=11...(15) HB ILE 19 + HA ASP 18 OK 49 100 - 49 - 335/3.6=20, 4.5/7352=5...(15) HG12 ILE 19 + HA ASP 18 OK 40 100 - 40 - 351/3.6=11, 8775/3.0=7...(11) HB2 LEU 20 + HA ASP 18 OK 36 92 - 40 - 4.4/309=10, 4.0/7352=5...(15) HB2 GLU 14 + HA ASP 18 OK 25 97 - 26 - 144/3.0=3, 351/3.6=3...(11) HB2 GLU 75 - HA ASP 18 OK 19 98 - 19 - 351/3.6=5, 4.1/309=4...(6) HB3 GLU 14 - HA ASP 18 OK 18 71 - 25 - ~134=2, 144/3.0=2...(13) HB2 GLU 13 - HA ASP 18 OK 15 100 - 15 - 112/3.0=2, ~102=2...(6) HG2 GLU 75 - HA ASP 18 OK 14 89 - 15 - 5.0/309=3, 2507/4.6=3...(4) HG2 GLU 13 - HA ASP 18 OK 10 95 - 11 - 126/3.0=2, ~133=2, ~119=1 HB2 ARG 63 - HA ASP 18 lone 9 100 - 9 - 4.7/6870=1 HB3 ARG 63 - HA ASP 18 lone 9 100 - 9 - 4.7/6870=1 HB3 HIS 4 - HA ASP 18 lone 1 100 - 1 - HG3 PRO 43 - HA ASP 18 lone 1 68 - 2 - Peak 311 from cnoeabs.peaks (1.79, 4.34, 57.84 ppm; 3.93 A): 8 out of 11 assignments used, quality = 0.83: * HB3 LYS 21 + HA ASP 18 OK 55 100 - 55 - 4.0/309=13, 454=10...(17) HB3 GLU 49 + HA ASP 18 OK 16 93 - 17 - 4.2/304=3, ~1600=2...(6) HB2 ARG 66 + HA ASP 18 OK 15 99 - 15 - 4.0/7352=3, 3.0/7362=2...(5) HB2 LYS 84 + HA ASP 18 OK 15 81 - 18 - 4.0/7352=3, 2856=3...(5) HG3 ARG 25 + HA ASP 18 OK 12 100 - 12 - 4.8/6261=2, ~655=1...(4) HG2 ARG 25 + HA ASP 18 OK 12 99 - 12 - 4.8/6261=2, ~655=1...(4) HB2 ARG 31 + HA ASP 18 OK 11 99 - 11 - 4.7/309=2, 2.9/7362=1 HB3 ARG 31 + HA ASP 18 OK 11 99 - 11 - 4.7/309=2, 2.9/7362=1 QE MET 76 - HA ASP 18 lone 8 99 - 8 - 6.1/309=3, 4.2/7362=1 HG2 ARG 63 - HA ASP 18 lone 4 73 - 6 - 3.0/310=1, 3.0/310=1 HG2 PRO 11 - HA ASP 18 lone 4 96 - 4 - Peak 312 from cnoeabs.peaks (4.26, 2.65, 40.31 ppm; 3.70 A): 2 out of 3 assignments used, quality = 0.83: * HA ALA 15 + HB2 ASP 18 OK 81 100 - 81 - 177=38, 178/1.8=37...(8) HA MET 59 + HB2 ASP 18 OK 10 100 - 10 - 318/1.8=4, 6121/4.0=3 HA GLN 83 - HB2 ASP 18 poor 10 93 - 10 - 318/1.8=3, 6121/4.0=3 Peak 313 from cnoeabs.peaks (8.07, 2.65, 40.31 ppm; 3.57 A): 4 out of 6 assignments used, quality = 0.92: * H ASP 18 + HB2 ASP 18 OK 85 100 - 85 - 4.0=71, 6133/1.8=30...(5) H LEU 17 + HB2 ASP 18 OK 25 73 - 34 - 4.5/6132=15, 319/1.8=6...(8) H VAL 50 + HB2 ASP 18 OK 18 81 - 23 - 6132=8, 6133/1.8=6...(5) H GLU 14 + HB2 ASP 18 OK 13 95 - 13 - 319/1.8=3, 304/3.0=3...(5) H LYS 26 - HB2 ASP 18 lone 4 95 - 4 - 304/3.0=1, 319/1.8=1 H ARG 65 - HB2 ASP 18 lone 4 71 - 6 - 304/3.0=2, 3.6/314=1, 319/1.8=1 Peak 314 from cnoeabs.peaks (4.34, 2.65, 40.31 ppm; 3.31 A): 1 out of 7 assignments used, quality = 1.00: * HA ASP 18 + HB2 ASP 18 OK 100 100 - 100 - 3.0=100 HA LYS 84 - HB2 ASP 18 poor 10 97 - 10 - 320/1.8=3, ~7352=1...(5) HA GLU 64 - HB2 ASP 18 lone 6 89 - 7 - 320/1.8=2, 2108/4.0=1 HA VAL 69 - HB2 ASP 18 lone 5 98 - 5 - 320/1.8=1 HB3 SER 46 - HB2 ASP 18 lone 5 93 - 5 - 320/1.8=1 HB2 SER 24 - HB2 ASP 18 lone 4 97 - 4 - HA MET 27 - HB2 ASP 18 lone 3 87 - 3 - Peak 315 from cnoeabs.peaks (2.65, 2.65, 40.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 18 + HB2 ASP 18 OK 100 100 - 100 Peak 316 from cnoeabs.peaks (2.82, 2.65, 40.31 ppm; 2.52 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 18 + HB2 ASP 18 OK 100 100 - 100 - 1.8=100 HE2 LYS 37 - HB2 ASP 18 lone 5 83 - 6 - 307/3.0=1 Peak 317 from cnoeabs.peaks (7.77, 2.65, 40.31 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.89: * H ILE 19 + HB2 ASP 18 OK 89 100 - 89 - 4.5=69, 6144/1.8=36...(10) HE1 HIS 23 - HB2 ASP 18 poor 9 78 - 12 - 323/1.8=3, 308/3.0=3...(4) Peak 318 from cnoeabs.peaks (4.26, 2.82, 40.31 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.81: * HA ALA 15 + HB3 ASP 18 OK 81 100 - 81 - 178=48, 177/1.8=29...(8) HA MET 59 - HB3 ASP 18 lone 10 100 - 9 - 312/1.8=4, 6121/4.0=2 HA GLN 83 - HB3 ASP 18 lone 9 93 - 9 - 312/1.8=3, 6121/4.0=3 Peak 319 from cnoeabs.peaks (8.07, 2.82, 40.31 ppm; 3.39 A): 4 out of 6 assignments used, quality = 0.87: * H ASP 18 + HB3 ASP 18 OK 77 100 - 77 - 4.0=61, 6132/1.8=27...(5) H LEU 17 + HB3 ASP 18 OK 22 73 - 30 - 4.5/6133=13, 313/1.8=6...(8) H VAL 50 + HB3 ASP 18 OK 17 81 - 21 - 6133=7, 6132/1.8=5...(5) H GLU 14 + HB3 ASP 18 OK 12 95 - 13 - 313/1.8=3, 304/3.0=2...(5) H ARG 65 - HB3 ASP 18 lone 4 71 - 5 - 304/3.0=1, 3.6/320=1 H LYS 26 - HB3 ASP 18 lone 4 95 - 4 - 304/3.0=1 Peak 320 from cnoeabs.peaks (4.34, 2.82, 40.31 ppm; 3.46 A): 1 out of 7 assignments used, quality = 1.00: * HA ASP 18 + HB3 ASP 18 OK 100 100 - 100 - 3.0=100 HA LYS 84 - HB3 ASP 18 OK 11 97 - 11 - 314/1.8=3, ~7352=2...(5) HA GLU 64 - HB3 ASP 18 lone 6 89 - 7 - 314/1.8=2, 2108/4.0=1 HA VAL 69 - HB3 ASP 18 lone 5 98 - 5 - 314/1.8=1 HB3 SER 46 - HB3 ASP 18 lone 5 93 - 5 - 314/1.8=1, ~1556=1 HB2 SER 24 - HB3 ASP 18 lone 4 97 - 4 - 314/1.8=1 HA MET 27 - HB3 ASP 18 lone 3 87 - 4 - Peak 321 from cnoeabs.peaks (2.65, 2.82, 40.31 ppm; 2.52 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 18 + HB3 ASP 18 OK 100 100 - 100 - 1.8=100 Peak 322 from cnoeabs.peaks (2.82, 2.82, 40.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 18 + HB3 ASP 18 OK 100 100 - 100 Peak 323 from cnoeabs.peaks (7.77, 2.82, 40.31 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.88: * H ILE 19 + HB3 ASP 18 OK 88 100 - 88 - 4.5=66, 6143/1.8=39...(9) HE1 HIS 23 - HB3 ASP 18 poor 8 78 - 10 - 317/1.8=4, 308/3.0=3...(4) Peak 324 from cnoeabs.peaks (7.77, 3.74, 65.41 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 19 + HA ILE 19 OK 100 100 - 100 - 3.0=100 HE1 HIS 23 - HA ILE 19 OK 21 78 - 27 - 343/3.2=6, 335/3.0=5...(10) H ILE 19 - HA VAL 81 OK 20 88 - 22 - 6145=5, 4.0/344=2...(6) HE1 HIS 23 - HA VAL 81 lone 2 62 - 4 - Peak 325 from cnoeabs.peaks (3.74, 3.74, 65.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ILE 19 + HA ILE 19 OK 100 100 - 100 HA VAL 81 + HA VAL 81 OK 87 87 - 100 Peak 326 from cnoeabs.peaks (1.98, 3.74, 65.41 ppm; 3.28 A): 2 out of 28 assignments used, quality = 1.00: * HB ILE 19 + HA ILE 19 OK 100 100 - 100 - 3.0=100 HG12 ILE 19 + HA ILE 19 OK 84 100 - 85 - 4.0=53, 351/3.0=11...(21) HB2 LEU 20 - HA ILE 19 OK 42 92 - 45 - 387/3.6=9, 6148/3.0=3...(23) HB2 GLU 75 - HA ILE 19 OK 38 98 - 39 - 351/3.0=5, 3.0/2507=4...(16) HG2 GLU 75 - HA ILE 19 OK 30 89 - 35 - 2507=5, 1.8/2514=5...(13) HB2 LYS 21 - HA ILE 19 OK 24 100 - 24 - 4.6/332=5, 442/4.6=3...(7) HB ILE 19 - HA VAL 81 OK 15 88 - 17 - 2.1/344=3, 336=3...(5) HB2 GLU 14 - HA ILE 19 OK 15 97 - 15 - 351/3.0=3, 352=2...(5) HG3 PRO 43 - HA VAL 81 OK 12 54 - 23 - ~2730=3, ~7135=3...(8) HG12 ILE 19 - HA VAL 81 OK 11 88 - 12 - 3.1/344=2, 3.0/336=2...(6) HB2 GLU 75 - HA VAL 81 OK 10 84 - 12 - 3.0/2507=1, 2492=1...(5) HB3 GLU 14 - HA ILE 19 OK 10 71 - 14 - 351/3.0=2, ~351=2...(5) HG2 GLU 75 - HA VAL 81 poor 7 72 - 10 - 2507=2, 1.8/2514=2, 3.0/2500=1 HB2 GLU 13 - HA VAL 81 lone 6 88 - 7 - ~8892=2, ~8903=1 HB2 LEU 20 - HA VAL 81 lone 6 76 - 8 - 4.0/6159=1 HB2 ARG 63 - HA ILE 19 lone 5 100 - 5 - HB3 ARG 63 - HA ILE 19 lone 5 100 - 5 - HB2 GLU 13 - HA ILE 19 lone 5 100 - 5 - HB2 LYS 21 - HA VAL 81 lone 5 88 - 5 - 4.6/332=2 HG2 GLU 13 - HA ILE 19 lone 4 95 - 4 - HG2 GLU 13 - HA VAL 81 lone 3 79 - 4 - HB2 ARG 63 - HA VAL 81 lone 1 87 - 2 - HB3 ARG 63 - HA VAL 81 lone 1 87 - 2 - HB2 GLU 14 - HA VAL 81 lone 1 82 - 2 - HG3 PRO 43 - HA ILE 19 lone 1 68 - 2 - HB3 HIS 4 - HA ILE 19 lone 1 100 - 1 - HB3 GLU 14 - HA VAL 81 lone 1 56 - 1 - HB3 HIS 4 - HA VAL 81 lone 0 86 - 1 - Peak 327 from cnoeabs.peaks (1.00, 3.74, 65.41 ppm; 3.03 A): 2 out of 12 assignments used, quality = 0.97: * QG2 ILE 19 + HA ILE 19 OK 93 100 - 93 - 3.2=84, ~335=8...(20) HG13 ILE 22 + HA ILE 19 OK 52 97 - 54 - 2.1/7486=10, 2.9/543=7...(24) HG13 ILE 38 - HA ILE 19 OK 39 99 - 40 - 2.1/7905=5, 338/3.0=4...(18) QG1 VAL 50 - HA ILE 19 OK 34 100 - 34 - 8144/3.0=7, 8162/3.0=4...(12) QD1 LEU 29 - HA ILE 19 OK 17 100 - 17 - 338/3.0=2, 370/4.1=1...(6) QG2 ILE 19 - HA VAL 81 OK 13 88 - 15 - 344=3, 4.0/324=2, 2.1/336=2 QG2 VAL 69 - HA VAL 81 OK 13 60 - 22 - 2.1/2744=2, 2324/3.0=2...(9) QG1 VAL 50 - HA VAL 81 OK 11 86 - 13 - ~7135=1, ~2730=1...(4) HG13 ILE 22 - HA VAL 81 OK 10 81 - 13 - 2.1/7486=3, 2.9/543=2...(5) HG13 ILE 38 - HA VAL 81 OK 10 85 - 12 - 2.1/7905=2, 3.1/7889=1...(4) QD1 LEU 29 - HA VAL 81 lone 6 88 - 7 - 894/3.6=3 QG2 VAL 69 - HA ILE 19 lone 4 76 - 5 - Peak 328 from cnoeabs.peaks (1.98, 3.74, 65.41 ppm; 3.28 A): 2 out of 28 assignments used, quality = 1.00: HB ILE 19 + HA ILE 19 OK 100 100 - 100 - 3.0=100 * HG12 ILE 19 + HA ILE 19 OK 84 100 - 85 - 4.0=53, 351/3.0=11...(21) HB2 LEU 20 - HA ILE 19 OK 42 93 - 46 - 387/3.6=9, 6148/3.0=3...(23) HB2 GLU 75 - HA ILE 19 OK 37 97 - 39 - 351/3.0=5, 3.0/2507=4...(16) HG2 GLU 75 - HA ILE 19 OK 30 87 - 34 - 2507=5, 1.8/2514=5...(13) HB2 LYS 21 - HA ILE 19 OK 23 100 - 24 - 4.6/332=5, 442/4.6=3...(7) HB ILE 19 - HA VAL 81 OK 15 88 - 17 - 2.1/344=3, 336=3...(5) HB2 GLU 14 - HA ILE 19 OK 15 98 - 15 - 351/3.0=3, 352=2...(5) HG3 PRO 43 - HA VAL 81 OK 12 51 - 23 - ~2730=3, ~7135=3...(8) HG12 ILE 19 - HA VAL 81 OK 11 88 - 12 - 3.1/344=2, 3.0/336=2...(6) HB3 GLU 14 - HA ILE 19 OK 11 73 - 14 - 351/3.0=2, ~351=2...(5) HB2 GLU 75 - HA VAL 81 OK 10 82 - 12 - 3.0/2507=1, 2492=1...(5) HG2 GLU 75 - HA VAL 81 lone 7 71 - 10 - 2507=2, 1.8/2514=2, 3.0/2500=1 HB2 GLU 13 - HA VAL 81 lone 6 87 - 7 - ~8892=2, ~8903=1 HB2 LEU 20 - HA VAL 81 lone 6 77 - 8 - 4.0/6159=1 HB2 ARG 63 - HA ILE 19 lone 5 100 - 5 - HB3 ARG 63 - HA ILE 19 lone 5 100 - 5 - HB2 GLU 13 - HA ILE 19 lone 5 100 - 5 - HB2 LYS 21 - HA VAL 81 lone 5 88 - 5 - 4.6/332=2 HG2 GLU 13 - HA ILE 19 lone 3 93 - 4 - HG2 GLU 13 - HA VAL 81 lone 3 77 - 4 - HB2 ARG 63 - HA VAL 81 lone 1 87 - 2 - HB3 ARG 63 - HA VAL 81 lone 1 86 - 2 - HB2 GLU 14 - HA VAL 81 lone 1 84 - 2 - HG3 PRO 43 - HA ILE 19 lone 1 65 - 2 - HB3 HIS 4 - HA ILE 19 lone 1 99 - 1 - HB3 GLU 14 - HA VAL 81 lone 1 58 - 1 - HB3 HIS 4 - HA VAL 81 lone 0 86 - 1 - Peak 329 from cnoeabs.peaks (1.10, 3.74, 65.41 ppm; 3.52 A): 3 out of 8 assignments used, quality = 0.98: * HG13 ILE 19 + HA ILE 19 OK 90 100 - 90 - 4.0=66, 6149/3.0=13...(19) HG12 ILE 33 + HA ILE 19 OK 55 99 - 56 - 348/3.2=8, 6149/3.0=7...(18) QG1 VAL 53 + HA VAL 81 OK 49 79 - 62 - ~8901=8, 8232/3.2=7...(22) QG1 VAL 53 - HA ILE 19 OK 22 95 - 24 - 348/3.2=3, 8231/4.1=3...(6) HG3 ARG 16 - HA ILE 19 OK 21 71 - 30 - 348/3.2=4, 340/3.0=4...(11) HG13 ILE 19 - HA VAL 81 OK 13 88 - 14 - 3.1/344=2, 3.0/336=2...(6) HG12 ILE 33 - HA VAL 81 lone 7 85 - 8 - HG3 ARG 16 - HA VAL 81 lone 5 56 - 9 - ~8898=1 Peak 330 from cnoeabs.peaks (0.89, 3.74, 65.41 ppm; 3.68 A): 2 out of 14 assignments used, quality = 0.96: * QD1 ILE 19 + HA ILE 19 OK 93 100 - 93 - 4.1=74, 367/3.0=16...(16) QD1 ILE 33 + HA ILE 19 OK 49 85 - 57 - 2.1/329=8, 349/3.2=7...(21) QG1 VAL 78 - HA VAL 81 OK 34 69 - 49 - 8838=9, 2.1/8836=6...(16) QD1 LEU 41 - HA ILE 19 OK 28 99 - 28 - 7978=6, 349/3.2=3...(10) QG1 VAL 78 - HA ILE 19 OK 27 85 - 32 - 8838=5, 2.1/8836=3...(13) QD1 LEU 62 - HA ILE 19 OK 24 100 - 24 - 349/3.2=3, 3.1/333=3...(7) QD2 LEU 41 - HA ILE 19 OK 20 85 - 24 - 2.1/7978=5, 3.1/333=2...(11) QD2 LEU 62 - HA ILE 19 OK 17 78 - 22 - 3.1/333=3, 3.1/333=3...(11) QD1 ILE 19 - HA VAL 81 OK 15 88 - 17 - 3.2/344=2, 3.2/336=2...(6) QD1 LEU 41 - HA VAL 81 OK 13 84 - 15 - 7978=3, 4.8/7377=2...(4) QD2 LEU 41 - HA VAL 81 poor 8 69 - 12 - 2.1/7978=3, 4.8/7377=2 QD1 ILE 33 - HA VAL 81 poor 8 69 - 11 - 7703/3.6=3 QD1 LEU 62 - HA VAL 81 lone 5 88 - 5 - QD2 LEU 62 - HA VAL 81 lone 3 62 - 4 - Peak 331 from cnoeabs.peaks (8.21, 3.74, 65.41 ppm; 4.77 A): 1 out of 8 assignments used, quality = 1.00: * H LEU 20 + HA ILE 19 OK 100 100 - 100 - 3.6=100 H GLY 52 - HA ILE 19 OK 40 92 - 44 - 350/3.2=10, 4.5/332=8...(9) H ARG 66 - HA ILE 19 OK 30 99 - 30 - 6151/3.0=6, 342/3.0=5...(7) H LYS 84 - HA ILE 19 OK 27 92 - 29 - 6151/3.0=6, 7352/4.6=4...(9) H GLY 52 - HA VAL 81 OK 24 76 - 31 - 8194/3.2=9, ~8196=7...(5) H LEU 20 - HA VAL 81 OK 21 88 - 24 - 6159=5, 4.6/324=4...(5) H LYS 84 - HA VAL 81 OK 12 76 - 15 - 4.6/8928=10 H ARG 66 - HA VAL 81 poor 10 86 - 11 - ~8890=2, 7185/8928=1 Peak 332 from cnoeabs.peaks (7.92, 3.74, 65.41 ppm; 4.37 A): 3 out of 6 assignments used, quality = 0.89: * H ILE 22 + HA ILE 19 OK 73 100 - 73 - 6198=18, 4.0/7399=14...(16) H LYS 51 + HA ILE 19 OK 47 90 - 52 - ~7385=14, 7376/3.2=12...(13) H ILE 22 + HA VAL 81 OK 25 88 - 28 - 6198=7, 4.0/7399=4...(8) H LYS 51 - HA VAL 81 poor 8 74 - 10 - 4.5/331=2, 4.4/327=1 H THR 55 - HA ILE 19 lone 8 78 - 10 - 8260/3.6=4 H THR 55 - HA VAL 81 poor 6 62 - 10 - 6723/3.0=4, 6723/3.6=2 Peak 333 from cnoeabs.peaks (1.73, 3.74, 65.41 ppm; 3.71 A): 8 out of 14 assignments used, quality = 0.92: * HB ILE 22 + HA ILE 19 OK 71 100 - 71 - 543=18, 2.1/7399=14...(22) HB ILE 22 + HA VAL 81 OK 21 88 - 23 - 543=6, 2.1/7483=4...(6) HB3 LEU 62 + HA ILE 19 OK 20 99 - 20 - 9058/3.2=3, ~9058=2...(6) HB2 LEU 62 + HA ILE 19 OK 20 98 - 20 - 9058/3.2=3, ~9058=2...(6) HB3 LEU 41 + HA ILE 19 OK 17 96 - 17 - 3.1/7978=4, 9058/3.2=3...(4) HB2 MET 76 + HA ILE 19 OK 13 93 - 14 - 4.0/7372=3, ~7384=2...(4) HB2 MET 42 + HA VAL 81 OK 11 72 - 15 - ~8321=2, ~9010=1...(5) HB3 LEU 41 + HA VAL 81 OK 11 80 - 13 - 3.1/7978=2, 4.0/7377=2...(4) HB2 MET 76 - HA VAL 81 poor 10 77 - 12 - 4.4/7074=3, ~7139=2...(5) HB2 MET 42 - HA ILE 19 lone 4 89 - 5 - HB3 LEU 62 - HA VAL 81 lone 4 84 - 4 - HB2 LEU 62 - HA VAL 81 lone 4 84 - 4 - HG2 ARG 31 - HA ILE 19 lone 2 76 - 3 - HG2 ARG 31 - HA VAL 81 lone 2 60 - 3 - Peak 334 from cnoeabs.peaks (3.93, 1.98, 37.97 ppm; 4.22 A): 6 out of 7 assignments used, quality = 0.94: * HA ARG 16 + HB ILE 19 OK 74 100 - 74 - 193/3.8=17, 8718/2.1=10...(27) HA LEU 17 + HB ILE 19 OK 46 87 - 53 - 6154/4.5=7, 6140/3.8=7...(21) HA LYS 37 + HB ILE 19 OK 28 99 - 28 - 6154/4.5=5, 7394/3.2=4...(10) HA GLU 72 + HB ILE 19 OK 24 97 - 24 - 193/3.8=6, 8718/2.1=4...(7) HA CYS 54 + HB ILE 19 OK 14 73 - 19 - 8264/3.0=3, 6155/4.5=3...(7) HA GLU 49 + HB ILE 19 OK 13 76 - 17 - 1593/4.5=3, 6140/3.8=3...(5) HB2 SER 46 - HB ILE 19 lone 2 68 - 3 - Peak 335 from cnoeabs.peaks (7.77, 1.98, 37.97 ppm; 3.59 A): 1 out of 2 assignments used, quality = 0.94: * H ILE 19 + HB ILE 19 OK 94 100 - 94 - 3.8=81, 6158/4.5=16...(20) HE1 HIS 23 - HB ILE 19 OK 17 78 - 22 - 343/2.1=7, 324/3.0=4...(6) Peak 336 from cnoeabs.peaks (3.74, 1.98, 37.97 ppm; 4.03 A): 2 out of 7 assignments used, quality = 1.00: * HA ILE 19 + HB ILE 19 OK 100 100 - 100 - 3.0=100 HA GLU 75 + HB ILE 19 OK 59 97 - 62 - 344/2.1=8, 8778/3.2=8...(33) HA LEU 35 - HB ILE 19 OK 34 90 - 38 - 344/2.1=5, 3.8/7787=4...(17) HA VAL 81 - HB ILE 19 OK 24 100 - 24 - 344/2.1=4, 324/3.8=4...(10) HA ARG 36 - HB ILE 19 OK 18 99 - 18 - 344/2.1=3, 6159/4.5=2...(5) HD2 PRO 11 - HB ILE 19 OK 14 78 - 18 - ~8566=2, 344/2.1=2...(4) HA ALA 57 - HB ILE 19 poor 9 81 - 11 - 344/2.1=2, ~8328=1 Peak 337 from cnoeabs.peaks (1.98, 1.98, 37.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 19 + HB ILE 19 OK 100 100 - 100 Peak 338 from cnoeabs.peaks (1.00, 1.98, 37.97 ppm; 3.15 A): 4 out of 6 assignments used, quality = 1.00: * QG2 ILE 19 + HB ILE 19 OK 100 100 - 100 - 2.1=100 HG13 ILE 22 + HB ILE 19 OK 51 97 - 53 - ~7498=5, 327/3.0=4...(25) QG1 VAL 50 + HB ILE 19 OK 47 100 - 47 - 8162=8, 8144/3.8=7...(17) HG13 ILE 38 + HB ILE 19 OK 46 99 - 46 - ~7898=4, 370/3.2=4...(25) QD1 LEU 29 - HB ILE 19 OK 22 100 - 22 - 370/3.2=2, ~891=2...(12) QG2 VAL 69 - HB ILE 19 lone 3 76 - 4 - Peak 339 from cnoeabs.peaks (1.98, 1.98, 37.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB ILE 19 + HB ILE 19 OK 100 100 - 100 Reference assignment not found: HG12 ILE 19 - HB ILE 19 Peak 340 from cnoeabs.peaks (1.10, 1.98, 37.97 ppm; 4.05 A): 3 out of 4 assignments used, quality = 1.00: * HG13 ILE 19 + HB ILE 19 OK 100 100 - 100 - 3.0=100 HG12 ILE 33 + HB ILE 19 OK 80 99 - 80 - 348/2.1=13, 2.1/341=9...(35) HG3 ARG 16 + HB ILE 19 OK 46 71 - 65 - 4.0/334=8, 3.0/7388=7...(34) QG1 VAL 53 - HB ILE 19 OK 31 95 - 33 - 8231/3.2=5, 348/2.1=5...(10) Peak 341 from cnoeabs.peaks (0.89, 1.98, 37.97 ppm; 3.53 A): 2 out of 7 assignments used, quality = 1.00: * QD1 ILE 19 + HB ILE 19 OK 100 100 - 100 - 3.2=100 QD1 ILE 33 + HB ILE 19 OK 57 85 - 68 - 2.1/340=8, 349/2.1=8...(34) QG1 VAL 78 - HB ILE 19 OK 29 85 - 34 - 349/2.1=4, 2.1/7388=3...(15) QD1 LEU 41 - HB ILE 19 OK 23 99 - 23 - 7978/3.0=4, 349/2.1=3...(8) QD1 LEU 62 - HB ILE 19 OK 23 100 - 22 - 349/2.1=3, ~9058=2...(10) QD2 LEU 41 - HB ILE 19 OK 18 85 - 21 - 349/2.1=2, ~7978=2...(7) QD2 LEU 62 - HB ILE 19 OK 16 78 - 21 - 349/2.1=2, ~9058=2...(8) Peak 342 from cnoeabs.peaks (8.21, 1.98, 37.97 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.95: * H LEU 20 + HB ILE 19 OK 95 100 - 95 - 4.5=81, 6158/3.8=26...(19) H GLY 52 - HB ILE 19 OK 30 92 - 33 - 350/2.1=9, 6151/3.8=5...(7) H ARG 66 - HB ILE 19 OK 22 99 - 22 - 350/2.1=4, 6151/3.8=4...(6) H LYS 84 - HB ILE 19 OK 16 92 - 18 - 6151/3.8=4, 350/2.1=3...(6) Peak 343 from cnoeabs.peaks (7.77, 1.00, 18.62 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 19 + QG2 ILE 19 OK 100 100 - 100 - 4.0=100 HE1 HIS 23 - QG2 ILE 19 OK 34 78 - 43 - 4.2/7379=8, 5.3/7386=7...(10) Peak 344 from cnoeabs.peaks (3.74, 1.00, 18.62 ppm; 3.59 A): 2 out of 7 assignments used, quality = 1.00: * HA ILE 19 + QG2 ILE 19 OK 100 100 - 100 - 3.2=100 HA GLU 75 + QG2 ILE 19 OK 46 97 - 48 - 336/2.1=6, 8778/3.2=6...(20) HA LEU 35 - QG2 ILE 19 OK 32 90 - 35 - 3.8/8983=4, 3.8/8984=4...(17) HA VAL 81 - QG2 ILE 19 OK 21 100 - 21 - 324/4.0=3, 336/2.1=3...(6) HA ARG 36 - QG2 ILE 19 OK 16 99 - 16 - 336/2.1=2, 6159/4.1=2 HD2 PRO 11 - QG2 ILE 19 OK 11 78 - 14 - 336/2.1=2, ~8566=2, ~7404=1 HA ALA 57 - QG2 ILE 19 poor 9 81 - 11 - 336/2.1=1 Peak 345 from cnoeabs.peaks (1.98, 1.00, 18.62 ppm; 3.15 A): 3 out of 14 assignments used, quality = 1.00: * HB ILE 19 + QG2 ILE 19 OK 100 100 - 100 - 2.1=100 HG12 ILE 19 + QG2 ILE 19 OK 100 100 - 100 - 3.1=100 HB2 LEU 20 + QG2 ILE 19 OK 47 92 - 51 - 387/4.1=7, 3.0/7429=6...(20) HB2 GLU 75 - QG2 ILE 19 OK 41 98 - 42 - 3.0/344=4, 354=3...(24) HG2 GLU 75 - QG2 ILE 19 OK 30 89 - 35 - 8786/3.2=5, 2507/3.2=3...(13) HB2 LYS 21 - QG2 ILE 19 OK 23 100 - 23 - 4.6/7376=4, 4.0/7455=2...(8) HB2 GLU 14 - QG2 ILE 19 OK 14 97 - 14 - 351/4.0=2, 3.0/7383=2...(4) HB3 GLU 14 - QG2 ILE 19 poor 10 71 - 13 - 3.0/7383=2, 351/4.0=1, 1.8/354=1 HB2 ARG 63 - QG2 ILE 19 lone 5 100 - 4 - HB3 ARG 63 - QG2 ILE 19 lone 4 100 - 4 - HB2 GLU 13 - QG2 ILE 19 lone 4 100 - 4 - HG2 GLU 13 - QG2 ILE 19 lone 3 95 - 3 - HG3 PRO 43 - QG2 ILE 19 lone 1 68 - 2 - HB3 HIS 4 - QG2 ILE 19 lone 1 100 - 1 - Peak 346 from cnoeabs.peaks (1.00, 1.00, 18.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 19 + QG2 ILE 19 OK 100 100 - 100 Peak 347 from cnoeabs.peaks (1.98, 1.00, 18.62 ppm; 3.15 A): 3 out of 14 assignments used, quality = 1.00: * HG12 ILE 19 + QG2 ILE 19 OK 100 100 - 100 - 3.1=100 HB ILE 19 + QG2 ILE 19 OK 100 100 - 100 - 2.1=100 HB2 LEU 20 + QG2 ILE 19 OK 47 93 - 51 - 387/4.1=7, 3.0/7429=6...(20) HB2 GLU 75 - QG2 ILE 19 OK 40 97 - 42 - 3.0/344=4, 354=3...(24) HG2 GLU 75 - QG2 ILE 19 OK 30 87 - 34 - 8786/3.2=5, 2507/3.2=3...(13) HB2 LYS 21 - QG2 ILE 19 OK 23 100 - 23 - 4.6/7376=4, 4.0/7455=2...(8) HB2 GLU 14 - QG2 ILE 19 OK 14 98 - 14 - 351/4.0=2, 3.0/7383=2...(4) HB3 GLU 14 - QG2 ILE 19 poor 10 73 - 13 - 3.0/7383=2, 351/4.0=1, 1.8/354=1 HB2 ARG 63 - QG2 ILE 19 lone 4 100 - 4 - HB3 ARG 63 - QG2 ILE 19 lone 4 100 - 4 - HB2 GLU 13 - QG2 ILE 19 lone 4 100 - 4 - HG2 GLU 13 - QG2 ILE 19 lone 3 93 - 3 - HG3 PRO 43 - QG2 ILE 19 lone 1 65 - 2 - HB3 HIS 4 - QG2 ILE 19 lone 1 99 - 1 - Peak 348 from cnoeabs.peaks (1.10, 1.00, 18.62 ppm; 3.13 A): 2 out of 4 assignments used, quality = 1.00: * HG13 ILE 19 + QG2 ILE 19 OK 100 100 - 100 - 3.1=100 HG12 ILE 33 + QG2 ILE 19 OK 61 99 - 61 - 2.1/349=7, 340/2.1=6...(30) HG3 ARG 16 - QG2 ILE 19 OK 31 71 - 43 - 3.0/7387=6, 4.0/7383=4...(21) QG1 VAL 53 - QG2 ILE 19 OK 25 95 - 26 - 8231/3.2=3, 8232=3...(10) Peak 349 from cnoeabs.peaks (0.89, 1.00, 18.62 ppm; 3.00 A): 2 out of 7 assignments used, quality = 0.95: * QD1 ILE 19 + QG2 ILE 19 OK 89 100 - 89 - 3.2=81, 367/4.0=8...(18) QD1 ILE 33 + QG2 ILE 19 OK 48 85 - 57 - 2.1/348=8, 341/2.1=5...(30) QG1 VAL 78 - QG2 ILE 19 OK 24 85 - 28 - 2.1/7387=3, 341/2.1=3...(11) QD1 LEU 41 - QG2 ILE 19 OK 19 99 - 20 - 7978/3.2=3, 341/2.1=2...(5) QD1 LEU 62 - QG2 ILE 19 OK 19 100 - 19 - 341/2.1=2, 3.1/9058=2...(8) QD2 LEU 41 - QG2 ILE 19 OK 14 85 - 17 - 341/2.1=2, 3.1/9058=2...(5) QD2 LEU 62 - QG2 ILE 19 OK 13 78 - 17 - 3.1/9058=2, 3.1/9058=2...(6) Peak 350 from cnoeabs.peaks (8.21, 1.00, 18.62 ppm; 4.56 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 20 + QG2 ILE 19 OK 100 100 - 100 - 4.1=100 H GLY 52 + QG2 ILE 19 OK 62 92 - 68 - 3.6/7385=28, 4.5/7376=15...(12) H ARG 66 - QG2 ILE 19 OK 28 99 - 28 - 342/2.1=6, 6151/4.0=5...(6) H LYS 84 - QG2 ILE 19 OK 21 92 - 23 - 6151/4.0=4, 342/2.1=4...(6) Peak 351 from cnoeabs.peaks (7.77, 1.98, 28.73 ppm; 3.66 A): 5 out of 8 assignments used, quality = 0.94: * H ILE 19 + HG12 ILE 19 OK 85 100 - 85 - 4.8=43, 335/3.0=24...(17) H ILE 19 + HB2 GLU 75 OK 35 96 - 37 - 6176/4.1=5, 6145/3.0=5...(15) H ILE 19 + HB2 GLU 14 OK 21 98 - 21 - 6148=3, 3.6/310=2...(9) HE1 HIS 23 + HG12 ILE 19 OK 17 78 - 21 - 343/3.1=6, 335/3.0=4...(5) H ILE 19 + HB3 GLU 14 OK 13 73 - 18 - 6148/1.8=3, 6141/4.0=2...(6) HE1 HIS 23 - HB2 GLU 75 lone 2 71 - 3 - HE1 HIS 23 - HB2 GLU 14 lone 1 74 - 2 - HE1 HIS 23 - HB3 GLU 14 lone 1 50 - 1 - Peak 352 from cnoeabs.peaks (3.74, 1.98, 28.73 ppm; 3.44 A): 3 out of 28 assignments used, quality = 0.99: HA GLU 75 + HB2 GLU 75 OK 90 90 - 100 - 3.0=100 * HA ILE 19 + HG12 ILE 19 OK 89 100 - 89 - 4.0=61, 3.0/351=12...(21) HA GLU 75 + HG12 ILE 19 OK 46 97 - 48 - 8778/2.1=7, 2483=6...(19) HA ILE 19 - HB2 GLU 75 OK 40 96 - 42 - 3.0/351=5, 326=4...(18) HA LEU 35 - HG12 ILE 19 OK 24 90 - 27 - 344/3.1=3, 336/3.0=3...(13) HD2 PRO 11 - HB2 GLU 75 OK 23 71 - 32 - 2507/3.0=3, 2500/1.8=3...(16) HA ILE 19 - HB2 GLU 14 OK 17 98 - 17 - 3.0/351=3, 328=2...(6) HA VAL 81 - HG12 ILE 19 OK 13 100 - 13 - 344/3.1=2, 336/3.0=2...(6) HA LEU 35 - HB2 GLU 75 OK 13 83 - 16 - 1074/1.8=4, 3.8/7787=1...(6) HA VAL 81 - HB2 GLU 75 OK 12 95 - 13 - 7044/4.0=1, 2507/3.0=1...(6) HA ILE 19 - HB3 GLU 14 OK 12 73 - 16 - 3.0/351=2, ~351=2...(5) HA ARG 36 - HG12 ILE 19 OK 10 99 - 10 - 344/3.1=2, 336/3.0=2, 368/2.1=1 HD2 PRO 11 - HG12 ILE 19 poor 9 78 - 12 - ~8566=2, ~7404=2...(5) HA ARG 36 - HB2 GLU 75 lone 6 93 - 7 - HA ALA 57 - HG12 ILE 19 lone 5 81 - 6 - ~8328=1 HA GLU 75 - HB2 GLU 14 lone 4 93 - 5 - HA LEU 35 - HB2 GLU 14 lone 4 86 - 5 - 7809/4.7=1 HA ARG 36 - HB2 GLU 14 lone 4 95 - 4 - HA GLU 75 - HB3 GLU 14 lone 2 67 - 4 - HA LEU 35 - HB3 GLU 14 lone 2 60 - 4 - 7809/4.7=1 HA ARG 36 - HB3 GLU 14 lone 2 70 - 3 - HA VAL 81 - HB2 GLU 14 lone 2 97 - 2 - HA ALA 57 - HB2 GLU 75 lone 1 73 - 2 - HA ALA 57 - HB2 GLU 14 lone 1 76 - 2 - HA VAL 81 - HB3 GLU 14 lone 1 72 - 1 - HA ALA 57 - HB3 GLU 14 lone 1 52 - 1 - HD2 PRO 11 - HB2 GLU 14 lone 1 74 - 1 - HD2 PRO 11 - HB3 GLU 14 lone 0 50 - 1 - Peak 353 from cnoeabs.peaks (1.98, 1.98, 28.73 ppm; diagonal): 3 out of 4 assignments used, quality = 1.00: HG12 ILE 19 + HG12 ILE 19 OK 100 100 - 100 HB2 GLU 14 + HB2 GLU 14 OK 94 94 - 100 HB2 GLU 75 + HB2 GLU 75 OK 92 92 - 100 HB3 GLU 14 - HB3 GLU 14 OK 44 44 - 100 Reference assignment not found: HB ILE 19 - HG12 ILE 19 Peak 354 from cnoeabs.peaks (1.00, 1.98, 28.73 ppm; 3.67 A): 6 out of 24 assignments used, quality = 1.00: * QG2 ILE 19 + HG12 ILE 19 OK 100 100 - 100 - 3.1=100 HG13 ILE 38 + HB2 GLU 75 OK 57 93 - 61 - ~8781=12, ~8783=10...(19) HG13 ILE 38 + HG12 ILE 19 OK 56 99 - 57 - ~7898=7, 370/2.1=6...(24) QG1 VAL 50 + HG12 ILE 19 OK 54 100 - 54 - 8162=10, 8144/4.8=9...(18) QG2 ILE 19 + HB2 GLU 75 OK 53 96 - 56 - 344/3.0=6, 345=5...(30) HG13 ILE 22 + HG12 ILE 19 OK 51 97 - 53 - ~7498=10, 338/3.0=6...(18) QD1 LEU 29 - HG12 ILE 19 OK 29 100 - 29 - 370/2.1=4, ~7635=3...(12) QG2 ILE 19 - HB2 GLU 14 OK 19 98 - 19 - 4.0/351=3, 7383/3.0=2...(7) HG13 ILE 22 - HB2 GLU 75 OK 16 90 - 18 - 7485/3.0=2, 2.1/7490=2...(8) QG2 ILE 19 - HB3 GLU 14 OK 14 73 - 19 - 7383/3.0=2, 4.0/351=2...(5) QG1 VAL 50 - HB2 GLU 75 OK 12 95 - 12 - 8162=2, 8144/351=1 QG1 VAL 50 - HB2 GLU 14 lone 7 97 - 7 - 8162=1 HG13 ILE 38 - HB2 GLU 14 lone 6 96 - 6 - 1325/4.7=2 QD1 LEU 29 - HB2 GLU 75 lone 6 96 - 6 - HG13 ILE 22 - HB2 GLU 14 lone 5 93 - 6 - 575/4.7=1 QG2 VAL 69 - HB2 GLU 75 lone 5 68 - 6 - 8608/1.8=1 QG1 VAL 50 - HB3 GLU 14 lone 4 72 - 6 - HG13 ILE 38 - HB3 GLU 14 lone 4 71 - 6 - 1325/4.7=2 HG13 ILE 22 - HB3 GLU 14 lone 3 67 - 5 - 575/4.7=1 QG2 VAL 69 - HG12 ILE 19 lone 3 76 - 4 - QD1 LEU 29 - HB2 GLU 14 lone 2 98 - 2 - QD1 LEU 29 - HB3 GLU 14 lone 1 73 - 2 - QG2 VAL 69 - HB2 GLU 14 lone 1 71 - 1 - QG2 VAL 69 - HB3 GLU 14 lone 0 48 - 1 - Peak 355 from cnoeabs.peaks (1.98, 1.98, 28.73 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG12 ILE 19 + HG12 ILE 19 OK 100 100 - 100 HB2 GLU 14 + HB2 GLU 14 OK 95 95 - 100 HB2 GLU 75 + HB2 GLU 75 OK 91 91 - 100 HB3 GLU 14 + HB3 GLU 14 OK 46 46 - 100 Peak 356 from cnoeabs.peaks (1.10, 1.98, 28.73 ppm; 3.01 A): 2 out of 16 assignments used, quality = 1.00: * HG13 ILE 19 + HG12 ILE 19 OK 100 100 - 100 - 1.8=100 HG12 ILE 33 + HG12 ILE 19 OK 59 99 - 59 - 348/3.1=6, ~1032=6...(27) HG13 ILE 19 - HB2 GLU 75 OK 36 96 - 38 - 8780/1.8=3, 361=3...(24) HG3 ARG 16 - HG12 ILE 19 OK 29 71 - 41 - 348/3.1=3, 372/2.1=3...(26) QG1 VAL 53 - HG12 ILE 19 OK 18 95 - 19 - 8231/2.1=4, ~8217=3...(9) HG3 ARG 16 - HB2 GLU 75 OK 15 64 - 24 - 8780/1.8=2, 4.0/2490=2...(9) HG13 ILE 19 - HB2 GLU 14 OK 10 98 - 10 - 4.8/351=1 QG1 VAL 53 - HB2 GLU 75 poor 9 87 - 10 - 8251/4.0=4, ~9008=1, ~9007=1 HG12 ILE 33 - HB2 GLU 75 lone 9 93 - 9 - 8780/1.8=1 HG13 ILE 19 - HB3 GLU 14 lone 7 73 - 10 - HG12 ILE 33 - HB2 GLU 14 lone 2 96 - 2 - HG3 ARG 16 - HB2 GLU 14 lone 2 66 - 3 - QG1 VAL 53 - HB2 GLU 14 lone 2 90 - 2 - HG12 ILE 33 - HB3 GLU 14 lone 1 71 - 2 - QG1 VAL 53 - HB3 GLU 14 lone 1 64 - 2 - HG3 ARG 16 - HB3 GLU 14 lone 1 44 - 3 - Peak 357 from cnoeabs.peaks (0.89, 1.98, 28.73 ppm; 3.31 A): 3 out of 28 assignments used, quality = 1.00: * QD1 ILE 19 + HG12 ILE 19 OK 100 100 - 100 - 2.1=100 QD1 ILE 33 + HG12 ILE 19 OK 55 85 - 64 - 2.1/356=7, ~1032=6...(31) QD1 ILE 19 + HB2 GLU 75 OK 46 96 - 48 - 8778/3.0=6, 8786/3.0=5...(24) QG1 VAL 78 - HB2 GLU 75 OK 30 77 - 38 - ~8785=7, 8778/3.0=6...(12) QD1 LEU 41 - HB2 GLU 75 OK 28 93 - 31 - 7978/3.0=5, 8786/3.0=5...(11) QG1 VAL 78 - HG12 ILE 19 OK 25 85 - 30 - ~8857=4, 349/3.1=3...(15) QD2 LEU 41 - HB2 GLU 75 OK 24 77 - 31 - 1416/1.8=3, ~7978=3...(14) QD1 LEU 41 - HG12 ILE 19 OK 18 99 - 19 - 7978/4.0=3, 349/3.1=2...(5) QD1 LEU 62 - HG12 ILE 19 OK 17 100 - 17 - 349/3.1=2, 341/3.0=2...(6) QD1 ILE 19 - HB2 GLU 14 OK 14 98 - 14 - 4.9/351=2, 371=1, 2.1/356=1 QD2 LEU 41 - HG12 ILE 19 OK 13 85 - 16 - 349/3.1=2, 341/3.0=2...(4) QD2 LEU 62 - HG12 ILE 19 OK 13 78 - 16 - 349/3.1=2, 341/3.0=1...(5) QD1 ILE 33 - HB2 GLU 75 OK 10 77 - 13 - 8778/3.0=2, 8786/3.0=2...(5) QD1 ILE 19 - HB3 GLU 14 poor 10 73 - 13 - 371/1.8=1 QD1 LEU 62 - HB2 GLU 75 lone 8 96 - 8 - 8786/3.0=1, 8782/3.0=1 QD2 LEU 62 - HB2 GLU 75 lone 5 71 - 6 - QD1 LEU 62 - HB2 GLU 14 lone 2 98 - 2 - QD1 ILE 33 - HB2 GLU 14 lone 2 80 - 3 - QD1 LEU 41 - HB2 GLU 14 lone 2 95 - 2 - QD1 LEU 62 - HB3 GLU 14 lone 1 73 - 2 - QD1 ILE 33 - HB3 GLU 14 lone 1 55 - 2 - QD2 LEU 62 - HB2 GLU 14 lone 1 74 - 2 - QD1 LEU 41 - HB3 GLU 14 lone 1 70 - 2 - QG1 VAL 78 - HB2 GLU 14 lone 1 80 - 1 - QD2 LEU 41 - HB2 GLU 14 lone 1 80 - 1 - QD2 LEU 62 - HB3 GLU 14 lone 1 50 - 1 - QG1 VAL 78 - HB3 GLU 14 lone 1 55 - 1 - QD2 LEU 41 - HB3 GLU 14 lone 1 55 - 1 - Peak 358 from cnoeabs.peaks (8.21, 1.98, 28.73 ppm; 5.03 A): 4 out of 16 assignments used, quality = 0.97: * H LEU 20 + HG12 ILE 19 OK 85 100 - 85 - 6158/4.8=28, 342/3.0=24...(17) H LEU 20 + HB2 GLU 75 OK 40 96 - 42 - 6171/4.1=10, 4.6/351=7...(11) H LEU 20 + HB2 GLU 14 OK 40 98 - 41 - 6165/3.0=6, 4.6/351=4...(17) H GLY 52 + HG12 ILE 19 OK 38 92 - 42 - 350/3.1=11, 374/2.1=8...(7) H ARG 66 - HG12 ILE 19 OK 29 99 - 29 - 374/2.1=6, 342/3.0=6...(6) H LEU 20 - HB3 GLU 14 OK 28 73 - 38 - 6165/3.0=6, 3.0/377=4...(16) H LYS 84 - HG12 ILE 19 OK 22 92 - 24 - 6151/4.8=4, 342/3.0=4...(6) H ARG 66 - HB2 GLU 14 lone 9 97 - 9 - 6892/4.0=5 H ARG 66 - HB2 GLU 75 lone 8 94 - 8 - 6178/4.1=1 H GLY 52 - HB2 GLU 14 lone 7 88 - 8 - H GLY 52 - HB2 GLU 75 lone 7 85 - 8 - 6178/4.1=1 H ARG 66 - HB3 GLU 14 lone 6 71 - 9 - 6892/4.0=5 H LYS 84 - HB2 GLU 75 lone 4 85 - 5 - H GLY 52 - HB3 GLU 14 lone 4 62 - 7 - H LYS 84 - HB2 GLU 14 lone 4 88 - 4 - H LYS 84 - HB3 GLU 14 lone 2 62 - 4 - Peak 359 from cnoeabs.peaks (7.77, 1.10, 28.73 ppm; 3.89 A): 2 out of 6 assignments used, quality = 0.95: * H ILE 19 + HG13 ILE 19 OK 89 100 - 89 - 4.8=52, 335/3.0=27...(15) H ILE 19 + HG12 ILE 33 OK 53 97 - 54 - 6149=14, 4.0/348=8...(13) HE1 HIS 23 - HG13 ILE 19 OK 19 78 - 25 - 343/3.1=7, 335/3.0=5...(6) H ILE 19 - HG3 ARG 16 OK 19 54 - 36 - 193/4.0=14, 6149=6...(11) HE1 HIS 23 - HG12 ILE 33 lone 4 73 - 5 - HE1 HIS 23 - HG3 ARG 16 lone 1 35 - 4 - 193/4.0=1 Peak 360 from cnoeabs.peaks (3.74, 1.10, 28.73 ppm; 3.74 A): 3 out of 21 assignments used, quality = 0.99: * HA ILE 19 + HG13 ILE 19 OK 95 100 - 95 - 4.0=79, 3.0/6149=15...(20) HA ILE 19 + HG12 ILE 33 OK 60 97 - 62 - 329=11, 3.2/348=9...(20) HA GLU 75 + HG13 ILE 19 OK 50 97 - 52 - 8778/2.1=8, 336/3.0=6...(23) HD2 PRO 11 - HG12 ILE 33 OK 40 73 - 55 - 3.0/8566=11, ~8565=9...(21) HA LEU 35 - HG12 ILE 33 OK 33 85 - 39 - 3.8/7744=9, 7716/3.2=6...(11) HA LEU 35 - HG13 ILE 19 OK 28 90 - 31 - 3.8/7744=6, 344/3.1=4...(11) HA GLU 75 - HG12 ILE 33 OK 19 92 - 21 - 8778/2.1=3, 8769/4.6=2...(7) HA ILE 19 - HG3 ARG 16 OK 18 54 - 35 - 3.0/340=5, 3.2/348=4...(12) HA VAL 81 - HG13 ILE 19 OK 17 100 - 16 - 344/3.1=3, 336/3.0=2...(6) HA GLU 75 - HG3 ARG 16 OK 15 49 - 32 - 2489/3.0=7, 3.0/8780=3...(13) HD2 PRO 11 - HG13 ILE 19 OK 13 78 - 16 - 3.0/8566=3, ~7404=2...(5) HA ARG 36 - HG13 ILE 19 OK 12 99 - 12 - 344/3.1=2, 336/3.0=2...(4) HA ARG 36 - HG12 ILE 33 lone 9 95 - 9 - 7716/3.2=1 HA VAL 81 - HG12 ILE 33 lone 8 97 - 9 - 329=1 HA ALA 57 - HG12 ILE 33 lone 7 75 - 10 - 3.0/8328=2, ~7703=2, 7716/3.2=1 HA ALA 57 - HG13 ILE 19 lone 7 81 - 9 - 3.0/8328=2, 344/3.1=1 HA VAL 81 - HG3 ARG 16 poor 6 53 - 10 - ~8898=1, 3.0/8902=1 HD2 PRO 11 - HG3 ARG 16 poor 5 35 - 13 - 3.0/8566=3 HA ARG 36 - HG3 ARG 16 lone 3 51 - 5 - 1125/3.0=2 HA LEU 35 - HG3 ARG 16 lone 3 43 - 6 - 3.8/7744=1 HA ALA 57 - HG3 ARG 16 lone 1 37 - 4 - 3.0/8328=2 Peak 361 from cnoeabs.peaks (1.98, 1.10, 28.73 ppm; 2.89 A): 4 out of 42 assignments used, quality = 1.00: HG12 ILE 19 + HG13 ILE 19 OK 100 100 - 100 - 1.8=100 * HB ILE 19 + HG13 ILE 19 OK 95 100 - 95 - 3.0=92, 335/4.8=8...(15) HG12 ILE 19 + HG12 ILE 33 OK 56 97 - 58 - 356=9, 3.1/348=6...(27) HB ILE 19 + HG12 ILE 33 OK 52 97 - 54 - 2.1/348=8, 340=6...(27) HB2 GLU 75 - HG13 ILE 19 OK 35 98 - 37 - 356=5, 1.8/8780=3...(22) HB2 LEU 20 - HG13 ILE 19 OK 35 92 - 39 - 4.0/6163=4, ~7440=3...(19) HG2 GLU 75 - HG13 ILE 19 OK 26 89 - 30 - 8786/2.1=5, ~2496=3...(12) HG12 ILE 19 - HG3 ARG 16 OK 21 54 - 40 - 356=4, 3.1/348=3...(24) HB ILE 19 - HG3 ARG 16 OK 21 54 - 40 - 334/4.0=4, 2.1/348=4...(19) HB2 LYS 21 - HG13 ILE 19 OK 12 100 - 12 - ~7404=2, ~457=1...(4) HB2 GLU 75 - HG3 ARG 16 OK 11 50 - 22 - 356=2, 1.8/8780=2...(10) HB2 GLU 13 - HG3 ARG 16 OK 11 53 - 21 - ~8962=3, ~104=2, ~8957=2...(12) HB2 GLU 14 - HG13 ILE 19 OK 10 97 - 10 - 356=2, 351/4.8=1 HB2 LEU 20 - HG12 ILE 33 lone 9 87 - 10 - 4.0/6163=2, 7432/7744=2, ~7440=1 HB2 GLU 75 - HG12 ILE 33 lone 8 94 - 9 - 356=1 HG2 GLU 75 - HG3 ARG 16 poor 8 42 - 19 - 8771/4.0=3, ~8784=2...(7) HB3 GLU 14 - HG13 ILE 19 lone 7 71 - 10 - 1.8/356=1, 356=1 HG2 GLU 75 - HG12 ILE 33 lone 7 83 - 8 - 8786/2.1=2 HB2 LEU 20 - HG3 ARG 16 poor 5 44 - 10 - ~7300=2, 386/4.0=2, 4.0/6163=1 HG2 GLU 13 - HG3 ARG 16 lone 4 47 - 8 - 7261/3.0=2, ~7260=2 HB3 ARG 63 - HG13 ILE 19 lone 4 100 - 4 - HB2 ARG 63 - HG13 ILE 19 lone 4 100 - 4 - HB2 LYS 21 - HG12 ILE 33 lone 4 97 - 4 - HB2 ARG 63 - HG12 ILE 33 lone 4 97 - 4 - HB3 ARG 63 - HG12 ILE 33 lone 4 97 - 4 - HB2 GLU 13 - HG13 ILE 19 lone 3 100 - 3 - HG2 GLU 13 - HG13 ILE 19 lone 2 95 - 2 - HB2 GLU 14 - HG12 ILE 33 lone 2 93 - 2 - HB2 GLU 13 - HG12 ILE 33 lone 1 97 - 1 - HG3 PRO 43 - HG12 ILE 33 lone 1 63 - 2 - HB2 GLU 14 - HG3 ARG 16 lone 1 49 - 3 - HB3 GLU 14 - HG12 ILE 33 lone 1 65 - 2 - HG2 GLU 13 - HG12 ILE 33 lone 1 89 - 1 - HG3 PRO 43 - HG13 ILE 19 lone 1 68 - 1 - HB3 GLU 14 - HG3 ARG 16 lone 1 31 - 3 - HB2 LYS 21 - HG3 ARG 16 lone 1 54 - 1 - HB2 ARG 63 - HG3 ARG 16 lone 1 53 - 1 - HB3 ARG 63 - HG3 ARG 16 lone 1 53 - 1 - HB3 HIS 4 - HG13 ILE 19 lone 1 100 - 1 - HB3 HIS 4 - HG12 ILE 33 lone 0 96 - 0 - HG3 PRO 43 - HG3 ARG 16 lone 0 30 - 1 - HB3 HIS 4 - HG3 ARG 16 lone 0 53 - 0 - Peak 362 from cnoeabs.peaks (1.00, 1.10, 28.73 ppm; 3.42 A): 4 out of 18 assignments used, quality = 1.00: * QG2 ILE 19 + HG13 ILE 19 OK 100 100 - 100 - 3.1=100 QG2 ILE 19 + HG12 ILE 33 OK 69 97 - 71 - 348=14, 349/2.1=8...(33) QD1 LEU 29 + HG12 ILE 33 OK 66 97 - 68 - 7638/3.2=23, ~7641=11...(19) HG13 ILE 38 + HG13 ILE 19 OK 51 99 - 51 - 2.1/7898=9, 370/2.1=6...(23) QG1 VAL 50 - HG13 ILE 19 OK 43 100 - 44 - 8144/4.8=8, 8162/1.8=7...(14) HG13 ILE 22 - HG13 ILE 19 OK 43 97 - 45 - 2.1/7498=12, 338/3.0=5...(15) QD1 LEU 29 - HG13 ILE 19 OK 29 100 - 29 - 370/2.1=3, 7638/1023=3...(13) QG1 VAL 50 - HG3 ARG 16 OK 28 53 - 54 - 8151/4.0=8, ~8155=7...(22) QG2 ILE 19 - HG3 ARG 16 OK 28 54 - 52 - 7387/3.0=7, 348=7...(25) HG13 ILE 38 - HG12 ILE 33 OK 20 95 - 21 - 2.1/7898=5, 7741/3.2=2...(7) QG1 VAL 50 - HG12 ILE 33 OK 15 96 - 15 - 8163/3.0=2, 7741/3.2=1...(4) HG13 ILE 22 - HG12 ILE 33 lone 9 92 - 10 - 2.1/7498=3 HG13 ILE 22 - HG3 ARG 16 poor 6 49 - 11 - 2.1/7498=3, ~7300=1, 7299/3.0=1 HG13 ILE 38 - HG3 ARG 16 lone 5 52 - 9 - 2.1/7898=1, 8718/4.0=1, ~7901=1 QD1 LEU 29 - HG3 ARG 16 lone 4 54 - 6 - 7638/1023=2 QG2 VAL 69 - HG13 ILE 19 lone 3 76 - 4 - QG2 VAL 69 - HG12 ILE 33 lone 3 70 - 4 - QG2 VAL 69 - HG3 ARG 16 lone 1 34 - 4 - Peak 363 from cnoeabs.peaks (1.98, 1.10, 28.73 ppm; 2.89 A): 4 out of 42 assignments used, quality = 1.00: * HG12 ILE 19 + HG13 ILE 19 OK 100 100 - 100 - 1.8=100 HB ILE 19 + HG13 ILE 19 OK 95 100 - 95 - 3.0=92, 335/4.8=8...(15) HG12 ILE 19 + HG12 ILE 33 OK 56 97 - 58 - 356=9, 3.1/348=6...(27) HB ILE 19 + HG12 ILE 33 OK 52 97 - 54 - 2.1/348=8, 340=6...(27) HB2 LEU 20 - HG13 ILE 19 OK 36 93 - 39 - 4.0/6163=4, ~7440=3...(19) HB2 GLU 75 - HG13 ILE 19 OK 35 97 - 37 - 356=5, 1.8/8780=3...(22) HG2 GLU 75 - HG13 ILE 19 OK 25 87 - 30 - 8786/2.1=5, ~2496=3...(12) HG12 ILE 19 - HG3 ARG 16 OK 21 54 - 40 - 356=4, 3.1/348=3...(24) HB ILE 19 - HG3 ARG 16 OK 21 54 - 40 - 334/4.0=4, 2.1/348=4...(19) HB2 LYS 21 - HG13 ILE 19 OK 11 100 - 12 - ~7404=2, ~457=1...(4) HB2 GLU 13 - HG3 ARG 16 OK 11 53 - 21 - ~8962=3, ~104=2, ~8957=2...(12) HB2 GLU 75 - HG3 ARG 16 OK 11 49 - 22 - 356=2, 1.8/8780=2...(10) HB2 GLU 14 - HG13 ILE 19 OK 10 98 - 10 - 356=2, 351/4.8=1 HB2 LEU 20 - HG12 ILE 33 poor 9 88 - 10 - 4.0/6163=2, 7432/7744=2, ~7440=1 HB2 GLU 75 - HG12 ILE 33 lone 8 93 - 9 - 356=1 HG2 GLU 75 - HG3 ARG 16 poor 8 41 - 19 - 8771/4.0=3, ~8784=2...(7) HB3 GLU 14 - HG13 ILE 19 lone 7 73 - 10 - 1.8/356=1, 356=1 HG2 GLU 75 - HG12 ILE 33 lone 7 81 - 8 - 8786/2.1=2 HB2 LEU 20 - HG3 ARG 16 poor 5 46 - 10 - ~7300=2, 386/4.0=2, 4.0/6163=1 HB2 ARG 63 - HG13 ILE 19 lone 4 100 - 4 - HB3 ARG 63 - HG13 ILE 19 lone 4 100 - 4 - HG2 GLU 13 - HG3 ARG 16 lone 4 46 - 8 - 7261/3.0=2, ~7260=2 HB2 LYS 21 - HG12 ILE 33 lone 4 97 - 4 - HB2 ARG 63 - HG12 ILE 33 lone 4 97 - 4 - HB3 ARG 63 - HG12 ILE 33 lone 4 96 - 4 - HB2 GLU 13 - HG13 ILE 19 lone 3 100 - 3 - HG2 GLU 13 - HG13 ILE 19 lone 2 93 - 2 - HB2 GLU 14 - HG12 ILE 33 lone 2 94 - 2 - HB2 GLU 13 - HG12 ILE 33 lone 1 97 - 1 - HB2 GLU 14 - HG3 ARG 16 lone 1 50 - 3 - HG3 PRO 43 - HG12 ILE 33 lone 1 60 - 2 - HB3 GLU 14 - HG12 ILE 33 lone 1 68 - 2 - HG2 GLU 13 - HG12 ILE 33 lone 1 88 - 1 - HB3 GLU 14 - HG3 ARG 16 lone 1 33 - 3 - HG3 PRO 43 - HG13 ILE 19 lone 1 65 - 1 - HB2 LYS 21 - HG3 ARG 16 lone 1 54 - 1 - HB2 ARG 63 - HG3 ARG 16 lone 1 53 - 1 - HB3 ARG 63 - HG3 ARG 16 lone 1 53 - 1 - HB3 HIS 4 - HG13 ILE 19 lone 1 99 - 1 - HB3 HIS 4 - HG12 ILE 33 lone 0 96 - 0 - HG3 PRO 43 - HG3 ARG 16 lone 0 28 - 1 - HB3 HIS 4 - HG3 ARG 16 lone 0 52 - 0 - Peak 364 from cnoeabs.peaks (1.10, 1.10, 28.73 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * HG13 ILE 19 + HG13 ILE 19 OK 100 100 - 100 HG12 ILE 33 + HG12 ILE 33 OK 95 95 - 100 HG3 ARG 16 - HG3 ARG 16 OK 31 31 - 100 Peak 365 from cnoeabs.peaks (0.89, 1.10, 28.73 ppm; 3.13 A): 4 out of 21 assignments used, quality = 1.00: * QD1 ILE 19 + HG13 ILE 19 OK 100 100 - 100 - 2.1=100 QD1 ILE 33 + HG12 ILE 33 OK 79 79 - 100 - 2.1=100 QD1 ILE 19 + HG12 ILE 33 OK 61 97 - 63 - 372=9, 3.2/348=6...(27) QD1 ILE 33 + HG13 ILE 19 OK 54 85 - 64 - 2.1/1032=10, 1040=8...(29) QG1 VAL 78 - HG12 ILE 33 OK 38 79 - 49 - 2.1/8857=9, 1034/1.8=5...(20) QG1 VAL 78 - HG13 ILE 19 OK 27 85 - 32 - 2.1/8857=6, 349/3.1=3...(13) QD1 ILE 19 - HG3 ARG 16 OK 25 54 - 47 - 7390/3.0=5, 372=4...(24) QD1 LEU 41 - HG13 ILE 19 OK 18 99 - 18 - 7978/4.0=2, 349/3.1=2...(5) QD1 ILE 33 - HG3 ARG 16 OK 15 39 - 38 - 2.1/1032=5, 1040=4...(20) QD1 LEU 62 - HG13 ILE 19 OK 15 100 - 15 - 349/3.1=2, 341/3.0=2...(4) QD2 LEU 41 - HG13 ILE 19 OK 12 85 - 14 - 349/3.1=2, 341/3.0=1 QD1 LEU 41 - HG12 ILE 33 poor 10 95 - 10 - 1034/1.8=1 QD2 LEU 62 - HG13 ILE 19 poor 10 78 - 12 - 349/3.1=1, 341/3.0=1 QD1 LEU 62 - HG12 ILE 33 lone 6 97 - 6 - QG1 VAL 78 - HG3 ARG 16 poor 6 39 - 15 - 4.0/8830=2, 2.1/8857=2 QD2 LEU 41 - HG12 ILE 33 lone 5 79 - 6 - ~1034=1 QD1 LEU 41 - HG3 ARG 16 lone 5 51 - 9 - 7984/3.0=2 QD2 LEU 41 - HG3 ARG 16 lone 3 39 - 8 - ~7984=1 QD2 LEU 62 - HG12 ILE 33 lone 3 73 - 4 - QD1 LEU 62 - HG3 ARG 16 lone 2 54 - 3 - QD2 LEU 62 - HG3 ARG 16 lone 1 35 - 2 - Peak 366 from cnoeabs.peaks (8.21, 1.10, 28.73 ppm; 5.48 A): 3 out of 12 assignments used, quality = 0.97: * H LEU 20 + HG13 ILE 19 OK 89 100 - 89 - 6158/4.8=32, 342/3.0=26...(16) H LEU 20 + HG12 ILE 33 OK 53 97 - 55 - 6163=12, 4.1/348=12...(8) H GLY 52 + HG13 ILE 19 OK 45 92 - 49 - 350/3.1=12, 374/2.1=9...(9) H ARG 66 - HG13 ILE 19 OK 31 99 - 31 - 374/2.1=6, 342/3.0=6...(6) H GLY 52 - HG12 ILE 33 OK 30 87 - 35 - 6661/4.2=6, 4.6/6690=5...(12) H LYS 84 - HG13 ILE 19 OK 24 92 - 26 - 6151/4.8=5, 342/3.0=5...(6) H LEU 20 - HG3 ARG 16 OK 21 54 - 40 - 6154/4.0=10, 4.5/340=7...(7) H ARG 66 - HG12 ILE 33 OK 11 96 - 11 - 8542/4.2=1, 374/2.1=1 H LYS 84 - HG12 ILE 33 lone 8 87 - 10 - H LYS 84 - HG3 ARG 16 poor 8 44 - 18 - 7316/4.0=3, 7206/1.8=3 H GLY 52 - HG3 ARG 16 poor 5 44 - 11 - 6662/4.0=3 H ARG 66 - HG3 ARG 16 lone 3 52 - 6 - 7316/4.0=2 Peak 367 from cnoeabs.peaks (7.77, 0.89, 13.57 ppm; 4.09 A): 3 out of 4 assignments used, quality = 0.95: * H ILE 19 + QD1 ILE 19 OK 91 100 - 91 - 4.9=59, 335/3.2=28...(16) H ILE 19 + QD1 ILE 33 OK 27 52 - 51 - 6149/2.1=11, 6150=10...(12) HE1 HIS 23 + QD1 ILE 19 OK 19 78 - 24 - 343/3.2=7, 335/3.2=5...(5) HE1 HIS 23 - QD1 ILE 33 lone 1 34 - 4 - Peak 368 from cnoeabs.peaks (3.74, 0.89, 13.57 ppm; 4.13 A): 2 out of 14 assignments used, quality = 1.00: * HA ILE 19 + QD1 ILE 19 OK 100 100 - 100 - 4.1=100 HA GLU 75 + QD1 ILE 19 OK 62 97 - 65 - 8778=12, 4.1/8786=7...(26) HA LEU 35 - QD1 ILE 19 OK 38 90 - 42 - 3.8/7784=7, 3.8/7793=7...(13) HA ILE 19 - QD1 ILE 33 OK 34 52 - 66 - 329/2.1=9, 3.2/349=8...(20) HD2 PRO 11 - QD1 ILE 33 OK 21 34 - 60 - ~8565=10, ~8566=9...(23) HA VAL 81 - QD1 ILE 19 OK 20 100 - 19 - 344/3.2=3, 324/4.9=3...(6) HA LEU 35 - QD1 ILE 33 OK 19 42 - 46 - 3.8/7793=9, 7716/3.3=7...(13) HA ARG 36 - QD1 ILE 19 OK 16 99 - 16 - 344/3.2=2, 336/3.2=2...(6) HD2 PRO 11 - QD1 ILE 19 OK 15 78 - 19 - 2.3/7404=4, ~8566=3...(6) HA GLU 75 - QD1 ILE 33 OK 13 47 - 27 - 8778=4, 3.0/8776=3...(10) HA ALA 57 - QD1 ILE 19 lone 7 81 - 9 - ~8328=1, 344/3.2=1, 336/3.2=1 HA ARG 36 - QD1 ILE 33 poor 6 50 - 11 - 7716/3.3=2 HA VAL 81 - QD1 ILE 33 poor 6 52 - 11 - 3.6/7703=1, 330=1, 329/2.1=1 HA ALA 57 - QD1 ILE 33 lone 4 36 - 10 - ~8328=2, 7716/3.3=2, 8342/4.2=1 Peak 369 from cnoeabs.peaks (1.98, 0.89, 13.57 ppm; 2.92 A): 2 out of 28 assignments used, quality = 1.00: HG12 ILE 19 + QD1 ILE 19 OK 100 100 - 100 - 2.1=100 * HB ILE 19 + QD1 ILE 19 OK 86 100 - 86 - 3.2=74, 2.1/349=11...(15) HB2 GLU 75 - QD1 ILE 19 OK 38 98 - 39 - 3.0/8786=4, 3.0/8778=4...(16) HB2 LEU 20 - QD1 ILE 19 OK 37 92 - 40 - 3.1/7440=7, 4.0/374=4...(18) HG2 GLU 75 - QD1 ILE 19 OK 28 89 - 32 - 8786=5, 1.8/8782=4...(14) HG12 ILE 19 - QD1 ILE 33 OK 28 52 - 54 - 356/2.1=6, ~1032=5...(28) HB ILE 19 - QD1 ILE 33 OK 27 52 - 51 - 2.1/349=6, 341=6...(27) HB2 LYS 21 - QD1 ILE 19 OK 16 100 - 16 - 1.8/7404=3, 4.6/7373=3...(5) HB2 GLU 14 - QD1 ILE 19 OK 10 97 - 10 - 357=1, 351/4.9=1, 356/2.1=1 HB3 GLU 14 - QD1 ILE 19 lone 7 71 - 9 - HB2 GLU 75 - QD1 ILE 33 poor 5 49 - 10 - 3.0/8778=2, 3.0/8786=1 HB2 LEU 20 - QD1 ILE 33 poor 4 43 - 10 - 3.1/7440=3, 4.0/6164=2 HB2 ARG 63 - QD1 ILE 19 lone 4 100 - 4 - HB3 ARG 63 - QD1 ILE 19 lone 4 100 - 4 - HG2 GLU 75 - QD1 ILE 33 lone 4 41 - 9 - 8786=2, 1.8/8782=1, 4.1/8778=1 HB2 GLU 13 - QD1 ILE 19 lone 3 100 - 3 - HB2 LYS 21 - QD1 ILE 33 lone 3 52 - 5 - HB2 ARG 63 - QD1 ILE 33 lone 2 52 - 4 - HB3 ARG 63 - QD1 ILE 33 lone 2 52 - 4 - HG2 GLU 13 - QD1 ILE 19 lone 2 95 - 2 - HG3 PRO 43 - QD1 ILE 19 lone 1 68 - 1 - HB2 GLU 14 - QD1 ILE 33 lone 1 48 - 2 - HB2 GLU 13 - QD1 ILE 33 lone 1 52 - 1 - HB3 HIS 4 - QD1 ILE 19 lone 1 100 - 1 - HG3 PRO 43 - QD1 ILE 33 lone 1 29 - 2 - HB3 GLU 14 - QD1 ILE 33 lone 0 30 - 2 - HG2 GLU 13 - QD1 ILE 33 lone 0 45 - 1 - HB3 HIS 4 - QD1 ILE 33 lone 0 51 - 0 - Peak 370 from cnoeabs.peaks (1.00, 0.89, 13.57 ppm; 2.73 A): 5 out of 12 assignments used, quality = 0.94: * QG2 ILE 19 + QD1 ILE 19 OK 76 100 - 76 - 3.2=61, 4.0/367=6...(15) HG13 ILE 38 + QD1 ILE 19 OK 37 99 - 37 - 2.1/7897=5, 3.1/7890=4...(15) QG1 VAL 50 + QD1 ILE 19 OK 33 100 - 34 - 8144/4.9=4, 8162/2.1=4...(13) HG13 ILE 22 + QD1 ILE 19 OK 27 97 - 29 - ~7498=5, 338/3.2=3...(14) QD1 LEU 29 + QD1 ILE 33 OK 26 52 - 50 - 7638/3.3=14, ~7641=6...(18) QG2 ILE 19 - QD1 ILE 33 OK 25 52 - 49 - 349=8, 348/2.1=7...(24) QD1 LEU 29 - QD1 ILE 19 OK 21 100 - 21 - 3.1/7635=3, 3.1/7633=2...(8) HG13 ILE 38 - QD1 ILE 33 poor 7 50 - 15 - 2.1/7897=2, ~7898=2...(4) QG1 VAL 50 - QD1 ILE 33 poor 6 51 - 11 - HG13 ILE 22 - QD1 ILE 33 lone 3 47 - 6 - ~7498=1 QG2 VAL 69 - QD1 ILE 19 lone 3 76 - 3 - QG2 VAL 69 - QD1 ILE 33 lone 1 33 - 3 - Peak 371 from cnoeabs.peaks (1.98, 0.89, 13.57 ppm; 2.92 A): 2 out of 28 assignments used, quality = 1.00: * HG12 ILE 19 + QD1 ILE 19 OK 100 100 - 100 - 2.1=100 HB ILE 19 + QD1 ILE 19 OK 86 100 - 86 - 3.2=74, 2.1/349=11...(15) HB2 LEU 20 - QD1 ILE 19 OK 37 93 - 40 - 3.1/7440=7, 4.0/374=4...(18) HB2 GLU 75 - QD1 ILE 19 OK 37 97 - 39 - 3.0/8786=4, 3.0/8778=4...(16) HG12 ILE 19 - QD1 ILE 33 OK 28 52 - 54 - 356/2.1=6, ~1032=5...(28) HG2 GLU 75 - QD1 ILE 19 OK 28 87 - 32 - 8786=5, 1.8/8782=4...(14) HB ILE 19 - QD1 ILE 33 OK 27 52 - 51 - 2.1/349=6, 341=6...(27) HB2 LYS 21 - QD1 ILE 19 OK 16 100 - 16 - 1.8/7404=3, 4.6/7373=3...(5) HB2 GLU 14 - QD1 ILE 19 OK 10 98 - 10 - 357=1, 351/4.9=1, 356/2.1=1 HB3 GLU 14 - QD1 ILE 19 lone 7 73 - 9 - HB2 GLU 75 - QD1 ILE 33 poor 5 48 - 10 - 3.0/8778=2, 3.0/8786=1 HB2 LEU 20 - QD1 ILE 33 poor 5 44 - 10 - 3.1/7440=3, 4.0/6164=2 HB2 ARG 63 - QD1 ILE 19 lone 4 100 - 4 - HB3 ARG 63 - QD1 ILE 19 lone 4 100 - 4 - HG2 GLU 75 - QD1 ILE 33 lone 4 40 - 9 - 8786=2, 1.8/8782=1, 4.1/8778=1 HB2 GLU 13 - QD1 ILE 19 lone 3 100 - 3 - HB2 LYS 21 - QD1 ILE 33 lone 2 52 - 5 - HB2 ARG 63 - QD1 ILE 33 lone 2 52 - 4 - HB3 ARG 63 - QD1 ILE 33 lone 2 51 - 4 - HG2 GLU 13 - QD1 ILE 19 lone 2 93 - 2 - HG3 PRO 43 - QD1 ILE 19 lone 1 65 - 1 - HB2 GLU 14 - QD1 ILE 33 lone 1 49 - 2 - HB2 GLU 13 - QD1 ILE 33 lone 1 52 - 1 - HB3 HIS 4 - QD1 ILE 19 lone 1 99 - 1 - HG3 PRO 43 - QD1 ILE 33 lone 1 28 - 2 - HB3 GLU 14 - QD1 ILE 33 lone 1 32 - 2 - HG2 GLU 13 - QD1 ILE 33 lone 0 44 - 1 - HB3 HIS 4 - QD1 ILE 33 lone 0 51 - 0 - Peak 372 from cnoeabs.peaks (1.10, 0.89, 13.57 ppm; 2.84 A): 3 out of 8 assignments used, quality = 1.00: * HG13 ILE 19 + QD1 ILE 19 OK 100 100 - 100 - 2.1=100 HG12 ILE 33 + QD1 ILE 19 OK 53 99 - 54 - 1.8/1034=5, 356/2.1=5...(24) HG12 ILE 33 + QD1 ILE 33 OK 50 50 - 100 - 2.1=100 HG13 ILE 19 - QD1 ILE 33 OK 28 52 - 53 - 1032/2.1=8, 1023/3.3=5...(27) HG3 ARG 16 - QD1 ILE 19 OK 27 71 - 39 - 3.0/7390=4, 3.0/7391=4...(19) QG1 VAL 53 - QD1 ILE 19 OK 22 95 - 23 - 2.1/8217=4, 8231=4...(7) QG1 VAL 53 - QD1 ILE 33 OK 13 45 - 28 - 8231=6, 2.1/8217=4...(9) HG3 ARG 16 - QD1 ILE 33 poor 9 30 - 30 - 1032/2.1=4, 1023/3.3=3...(16) Peak 373 from cnoeabs.peaks (0.89, 0.89, 13.57 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 19 + QD1 ILE 19 OK 100 100 - 100 QD1 ILE 33 - QD1 ILE 33 OK 38 38 - 100 Peak 374 from cnoeabs.peaks (8.21, 0.89, 13.57 ppm; 4.47 A): 5 out of 8 assignments used, quality = 0.95: * H LEU 20 + QD1 ILE 19 OK 82 100 - 82 - 6158/4.9=22, 342/3.2=19...(19) H GLY 52 + QD1 ILE 19 OK 38 92 - 42 - 4.5/7373=10, 350/3.2=9...(9) H ARG 66 + QD1 ILE 19 OK 28 99 - 28 - 342/3.2=4, 350/3.2=4...(10) H LEU 20 + QD1 ILE 33 OK 21 52 - 41 - 6163/2.1=8, 4.1/349=7...(7) H LYS 84 + QD1 ILE 19 OK 19 92 - 21 - 6151/4.9=3, 342/3.2=3...(6) H GLY 52 - QD1 ILE 33 poor 10 43 - 23 - 6661/4.2=4, ~7726=3...(5) H ARG 66 - QD1 ILE 33 poor 6 51 - 11 - 3.6/8537=1, 8542/4.2=1 H LYS 84 - QD1 ILE 33 lone 3 43 - 7 - Peak 375 from cnoeabs.peaks (8.21, 3.89, 57.83 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 20 + HA LEU 20 OK 100 100 - 100 - 3.0=100 H GLY 52 - HA LEU 20 OK 37 92 - 40 - 6675=7, 387/3.0=6...(14) H ARG 66 - HA LEU 20 OK 26 99 - 26 - 396/3.0=4, 387/3.0=4...(8) H LYS 84 - HA LEU 20 OK 13 92 - 14 - 396/3.0=2, 387/3.0=2...(6) Peak 376 from cnoeabs.peaks (3.89, 3.89, 57.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 20 + HA LEU 20 OK 100 100 - 100 Peak 377 from cnoeabs.peaks (2.00, 3.89, 57.83 ppm; 3.78 A): 3 out of 12 assignments used, quality = 1.00: * HB2 LEU 20 + HA LEU 20 OK 100 100 - 100 - 3.0=100 HB ILE 19 + HA LEU 20 OK 60 92 - 65 - 342/3.0=14, 2.1/7429=11...(26) HG12 ILE 19 + HA LEU 20 OK 59 93 - 64 - 3.1/7429=9, ~342=7...(27) HB2 LYS 21 - HA LEU 20 OK 39 92 - 43 - 443/3.6=12, 398/3.0=5...(15) HB2 GLU 14 - HA LEU 20 OK 35 100 - 35 - 4.7/383=4, 152=4...(16) HB3 GLU 14 - HA LEU 20 OK 35 97 - 35 - 152=4, 4.7/383=4...(18) HB2 GLU 13 - HA LEU 20 OK 14 89 - 16 - 4.4/6060=3, 3.0/7264=2...(5) HB2 GLU 75 - HA LEU 20 OK 13 73 - 18 - 4.1/382=4, 358/3.0=2...(7) HG2 GLU 13 - HA LEU 20 poor 7 63 - 11 - 1.8/7264=2, 4.1/7267=2 HB2 ARG 63 - HA LEU 20 lone 7 87 - 7 - HB3 ARG 63 - HA LEU 20 lone 6 85 - 7 - HB3 HIS 4 - HA LEU 20 lone 1 83 - 1 - Peak 378 from cnoeabs.peaks (1.37, 3.89, 57.83 ppm; 3.66 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 20 + HA LEU 20 OK 100 100 - 100 - 3.0=100 HG3 LYS 37 - HA LEU 20 OK 40 97 - 41 - 390/3.0=8, 423/3.8=6...(16) QB ALA 48 - HA LEU 20 OK 13 98 - 13 - 6167/3.0=2, 390/3.0=2...(6) QB ALA 61 - HA LEU 20 OK 12 78 - 15 - 6167/3.0=3, 390/3.0=2...(7) HG2 LYS 80 - HA LEU 20 poor 7 68 - 10 - 423/3.8=1, 390/3.0=1 Peak 379 from cnoeabs.peaks (1.62, 3.89, 57.83 ppm; 3.78 A): 2 out of 13 assignments used, quality = 1.00: * HG LEU 20 + HA LEU 20 OK 100 100 - 100 - 3.7=100 HG12 ILE 38 + HA LEU 20 OK 55 100 - 55 - 1.8/7429=10, 410/3.8=6...(18) HD3 LYS 21 - HA LEU 20 OK 40 99 - 40 - 499/3.6=6, 424/3.8=3...(19) HD2 LYS 21 - HA LEU 20 OK 40 99 - 40 - 499/3.6=6, 424/3.8=3...(19) HD3 LYS 37 - HA LEU 20 OK 39 97 - 40 - 3.0/378=7, 1254/3.0=6...(16) HB2 LYS 51 - HA LEU 20 OK 35 93 - 38 - 3.0/380=5, 3.0/380=5...(16) HG2 ARG 66 - HA LEU 20 OK 24 99 - 24 - 3.0/384=4, 4.8/6917=3...(9) HG3 ARG 66 - HA LEU 20 OK 24 99 - 24 - 3.0/384=4, 4.8/6917=3...(9) HG3 LYS 21 - HA LEU 20 OK 20 60 - 33 - 477/3.6=5, ~468=3...(19) HB3 MET 76 - HA LEU 20 OK 15 99 - 15 - 4.0/382=4, 2540/3.6=3 HG LEU 62 - HA LEU 20 OK 10 97 - 11 - ~6164=2, ~8482=1, 6168/3.0=1 HB3 LEU 29 - HA LEU 20 poor 10 65 - 15 - 3.1/7429=3, ~9046=1...(5) HG3 ARG 31 - HA LEU 20 lone 6 100 - 6 - 969/3.6=2 Peak 380 from cnoeabs.peaks (0.76, 3.89, 57.83 ppm; 3.07 A): 4 out of 6 assignments used, quality = 0.93: * QD2 LEU 20 + HA LEU 20 OK 75 100 - 75 - 3.8=51, 2.1/381=18...(14) QG2 ILE 38 + HA LEU 20 OK 40 100 - 40 - 3.1/7429=5, 401/3.0=4...(16) HG3 LYS 51 + HA LEU 20 OK 33 100 - 33 - 413=4, 401/3.0=3...(14) HG2 LYS 51 + HA LEU 20 OK 33 100 - 33 - 413=4, 401/3.0=3...(14) QD1 ILE 22 - HA LEU 20 OK 22 99 - 22 - 2.1/7429=3, 6169/3.0=3...(9) QD1 LEU 17 - HA LEU 20 OK 21 63 - 34 - 7349/3.6=5, 3.1/271=4...(14) Peak 381 from cnoeabs.peaks (0.72, 3.89, 57.83 ppm; 3.33 A): 2 out of 2 assignments used, quality = 0.93: * QD1 LEU 20 + HA LEU 20 OK 85 100 - 85 - 3.8=65, 6170/3.0=15...(15) QD1 LEU 17 + HA LEU 20 OK 51 90 - 57 - 393/3.0=9, 402/3.0=9...(15) Peak 382 from cnoeabs.peaks (8.69, 3.89, 57.83 ppm; 4.76 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 21 + HA LEU 20 OK 100 100 - 100 - 3.6=100 H MET 76 - HA LEU 20 OK 42 90 - 47 - 6171/3.0=12, 394/3.0=8...(11) H GLY 32 - HA LEU 20 OK 27 99 - 27 - 6171/3.0=6, 394/3.0=6...(6) Peak 383 from cnoeabs.peaks (8.14, 3.89, 57.83 ppm; 4.59 A): 5 out of 5 assignments used, quality = 0.92: * H HIS 23 + HA LEU 20 OK 60 100 - 60 - 6221=19, 6222/3.6=12...(8) H ALA 39 + HA LEU 20 OK 45 96 - 47 - 7410/3.8=17, 6510/3.8=8...(10) H ALA 15 + HA LEU 20 OK 44 100 - 44 - 6072=10, 7410/3.8=7...(13) H SER 24 + HA LEU 20 OK 25 63 - 41 - 6239=11, 4.7/385=10...(6) H VAL 53 + HA LEU 20 OK 11 57 - 19 - 4.6/375=6, 3.6/1761=3...(6) Peak 384 from cnoeabs.peaks (3.31, 3.89, 57.83 ppm; 4.61 A): 3 out of 3 assignments used, quality = 0.65: HB3 HIS 23 + HA LEU 20 OK 36 100 - 37 - 4.0/6221=11, 602=9...(6) * HB2 HIS 23 + HA LEU 20 OK 36 100 - 37 - 4.0/6221=11, 602=9...(6) HD3 ARG 66 + HA LEU 20 OK 14 78 - 18 - 5.9/375=3, 3.0/379=2...(6) Peak 385 from cnoeabs.peaks (3.31, 3.89, 57.83 ppm; 4.61 A): 3 out of 3 assignments used, quality = 0.65: * HB3 HIS 23 + HA LEU 20 OK 36 100 - 37 - 4.0/6221=11, 602=9...(6) HB2 HIS 23 + HA LEU 20 OK 36 100 - 37 - 4.0/6221=11, 602=9...(6) HD3 ARG 66 + HA LEU 20 OK 14 78 - 18 - 5.9/375=3, 3.0/379=2...(6) Peak 386 from cnoeabs.peaks (3.95, 2.00, 42.36 ppm; 4.21 A): 4 out of 6 assignments used, quality = 0.95: * HA LEU 17 + HB2 LEU 20 OK 72 100 - 72 - 3.9/393=11, 261/1.8=11...(20) HA LYS 37 + HB2 LEU 20 OK 59 96 - 62 - 1185/1.8=11, 7446/3.1=10...(19) HA ARG 16 + HB2 LEU 20 OK 38 87 - 44 - 6154/4.0=6, 7446/3.1=6...(17) HA CYS 54 + HB2 LEU 20 OK 29 99 - 29 - 395/1.8=4, 7446/3.1=4...(10) HA GLU 49 - HB2 LEU 20 OK 25 100 - 25 - 8122/1.8=7, 1593/4.0=5...(7) HA GLU 72 - HB2 LEU 20 OK 13 99 - 13 - 6155/4.0=2, 395/1.8=2...(4) Peak 387 from cnoeabs.peaks (8.21, 2.00, 42.36 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.99: * H LEU 20 + HB2 LEU 20 OK 99 100 - 99 - 4.0=99 H GLY 52 - HB2 LEU 20 OK 39 92 - 42 - 396/1.8=7, 375/3.0=7...(13) H ARG 66 - HB2 LEU 20 OK 27 99 - 27 - 396/1.8=6, 375/3.0=5...(6) H LYS 84 - HB2 LEU 20 OK 14 92 - 15 - 396/1.8=3, 420/3.1=3...(6) Peak 388 from cnoeabs.peaks (3.89, 2.00, 42.36 ppm; 4.19 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 20 + HB2 LEU 20 OK 100 100 - 100 - 3.0=100 HA2 GLY 52 - HB2 LEU 20 OK 41 90 - 46 - 3.0/387=7, 397/1.8=6...(17) HA GLU 14 - HB2 LEU 20 OK 38 100 - 38 - 397/1.8=5, 421/3.1=4...(18) HA VAL 67 - HB2 LEU 20 OK 36 100 - 36 - 397/1.8=5, 3.2/7431=5...(16) HA GLU 40 - HB2 LEU 20 OK 29 85 - 34 - ~7960=6, ~7956=4...(14) HA GLU 56 - HB2 LEU 20 OK 16 97 - 16 - 397/1.8=2, 421/3.1=2...(6) HB2 SER 46 - HB2 LEU 20 lone 7 90 - 8 - 397/1.8=1, ~1560=1 Peak 389 from cnoeabs.peaks (2.00, 2.00, 42.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 20 + HB2 LEU 20 OK 100 100 - 100 Peak 390 from cnoeabs.peaks (1.37, 2.00, 42.36 ppm; 3.25 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 20 + HB2 LEU 20 OK 100 100 - 100 - 1.8=100 HG3 LYS 37 - HB2 LEU 20 OK 43 97 - 45 - 423/3.1=6, ~1221=5...(19) QB ALA 48 - HB2 LEU 20 OK 13 98 - 13 - 423/3.1=2, 378/3.0=2...(6) QB ALA 61 - HB2 LEU 20 OK 11 78 - 14 - 423/3.1=2, 6167/4.0=2...(5) HG2 LYS 80 - HB2 LEU 20 lone 7 68 - 10 - 423/3.1=1 Peak 391 from cnoeabs.peaks (1.62, 2.00, 42.36 ppm; 4.06 A): 6 out of 13 assignments used, quality = 1.00: * HG LEU 20 + HB2 LEU 20 OK 100 100 - 100 - 3.0=100 HG12 ILE 38 + HB2 LEU 20 OK 77 100 - 78 - ~7434=9, 410/3.1=8...(35) HD3 LYS 21 + HB2 LEU 20 OK 70 99 - 70 - ~7462=7, 499/4.4=5...(39) HD2 LYS 21 + HB2 LEU 20 OK 70 99 - 70 - ~7462=7, 499/4.4=5...(39) HD3 LYS 37 + HB2 LEU 20 OK 61 97 - 63 - 3.0/390=9, 1254/1.8=8...(25) HB2 LYS 51 + HB2 LEU 20 OK 48 93 - 51 - 3.0/392=5, 3.0/392=5...(24) HG3 LYS 21 - HB2 LEU 20 OK 39 60 - 65 - ~7462=9, 1.8/468=7...(38) HG2 ARG 66 - HB2 LEU 20 OK 26 99 - 25 - 4.9/387=3, ~385=2...(11) HG3 ARG 66 - HB2 LEU 20 OK 25 99 - 25 - 4.9/387=3, ~385=2...(11) HB3 MET 76 - HB2 LEU 20 OK 19 99 - 19 - 4.0/394=5, 2540/4.4=3...(5) HG LEU 62 - HB2 LEU 20 OK 16 97 - 16 - ~8482=2, ~7440=2...(5) HB3 LEU 29 - HB2 LEU 20 OK 15 65 - 22 - 3.1/7430=3, 3.1/9045=2...(6) HG3 ARG 31 - HB2 LEU 20 lone 8 100 - 8 - 969/4.4=2 Peak 392 from cnoeabs.peaks (0.76, 2.00, 42.36 ppm; 3.50 A): 4 out of 6 assignments used, quality = 1.00: * QD2 LEU 20 + HB2 LEU 20 OK 100 100 - 100 - 3.1=100 QG2 ILE 38 + HB2 LEU 20 OK 67 100 - 67 - 401/1.8=8, 425/3.1=7...(33) HG3 LYS 51 + HB2 LEU 20 OK 47 100 - 47 - 401/1.8=5, 380/3.0=5...(20) HG2 LYS 51 + HB2 LEU 20 OK 47 100 - 47 - 401/1.8=5, 380/3.0=5...(20) QD1 LEU 17 - HB2 LEU 20 OK 34 63 - 54 - 7349/4.4=5, 3.9/386=5...(22) QD1 ILE 22 - HB2 LEU 20 OK 33 99 - 33 - 401/1.8=3, 6169/4.0=3...(14) Peak 393 from cnoeabs.peaks (0.72, 2.00, 42.36 ppm; 3.54 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 20 + HB2 LEU 20 OK 100 100 - 100 - 3.1=100 QD1 LEU 17 + HB2 LEU 20 OK 64 90 - 70 - 402/1.8=14, 381/3.0=11...(24) Peak 394 from cnoeabs.peaks (8.69, 2.00, 42.36 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 21 + HB2 LEU 20 OK 100 100 - 100 - 4.4=100 H MET 76 - HB2 LEU 20 OK 41 90 - 45 - 6171/4.0=9, 403/1.8=8...(11) H GLY 32 - HB2 LEU 20 OK 27 99 - 27 - 403/1.8=6, 382/3.0=5...(6) Peak 395 from cnoeabs.peaks (3.95, 1.37, 42.36 ppm; 4.41 A): 3 out of 6 assignments used, quality = 0.96: * HA LEU 17 + HB3 LEU 20 OK 77 100 - 77 - 386/1.8=13, 261=12...(21) HA LYS 37 + HB3 LEU 20 OK 72 96 - 75 - 3.0/6473=12, 1185=12...(23) HA ARG 16 + HB3 LEU 20 OK 37 87 - 42 - 386/1.8=7, 6154/4.0=6...(13) HA GLU 49 - HB3 LEU 20 OK 33 100 - 34 - 8122=9, 1593/4.0=5...(10) HA CYS 54 - HB3 LEU 20 OK 33 99 - 33 - 386/1.8=5, 7446/3.1=4...(11) HA GLU 72 - HB3 LEU 20 OK 15 99 - 15 - 6155/4.0=3, 386/1.8=2...(4) Peak 396 from cnoeabs.peaks (8.21, 1.37, 42.36 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 20 + HB3 LEU 20 OK 100 100 - 100 - 4.0=100 H GLY 52 - HB3 LEU 20 OK 43 92 - 47 - 387/1.8=9, 375/3.0=7...(13) H ARG 66 - HB3 LEU 20 OK 33 99 - 33 - 387/1.8=6, 420/3.1=5...(8) H LYS 84 - HB3 LEU 20 OK 17 92 - 19 - 387/1.8=3, 420/3.1=3...(6) Peak 397 from cnoeabs.peaks (3.89, 1.37, 42.36 ppm; 4.09 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 20 + HB3 LEU 20 OK 100 100 - 100 - 3.0=100 HA2 GLY 52 - HB3 LEU 20 OK 39 90 - 44 - 3.0/396=6, 388/1.8=6...(17) HA VAL 67 - HB3 LEU 20 OK 35 100 - 35 - 388/1.8=5, 3.2/7434=5...(16) HA GLU 14 - HB3 LEU 20 OK 34 100 - 34 - 388/1.8=5, 421/3.1=4...(15) HA GLU 40 - HB3 LEU 20 OK 28 85 - 33 - ~7960=5, 421/3.1=4...(14) HA GLU 56 - HB3 LEU 20 OK 16 97 - 16 - 388/1.8=2, 421/3.1=2...(6) HB2 SER 46 - HB3 LEU 20 lone 8 90 - 9 - 4.5/8087=2, ~1560=1, 388/1.8=1 Peak 398 from cnoeabs.peaks (2.00, 1.37, 42.36 ppm; 3.33 A): 4 out of 12 assignments used, quality = 1.00: * HB2 LEU 20 + HB3 LEU 20 OK 100 100 - 100 - 1.8=100 HB ILE 19 + HB3 LEU 20 OK 52 92 - 56 - 4.5/6167=9, ~7383=4...(28) HG12 ILE 19 + HB3 LEU 20 OK 46 93 - 50 - ~7440=5, 377/3.0=3...(28) HB2 LYS 21 + HB3 LEU 20 OK 46 92 - 50 - 443/4.4=7, ~7462=4...(22) HB2 GLU 14 - HB3 LEU 20 OK 22 100 - 22 - 3.0/397=3, 377/3.0=2...(9) HB3 GLU 14 - HB3 LEU 20 OK 22 97 - 22 - 3.0/397=3, 152/3.0=2...(10) HB2 GLU 75 - HB3 LEU 20 OK 12 73 - 16 - 4.1/403=3, ~7421=2...(5) HB2 GLU 13 - HB3 LEU 20 lone 9 89 - 9 - HG2 GLU 13 - HB3 LEU 20 lone 5 63 - 7 - ~7264=1 HB2 ARG 63 - HB3 LEU 20 lone 5 87 - 5 - HB3 ARG 63 - HB3 LEU 20 lone 4 85 - 5 - HB3 HIS 4 - HB3 LEU 20 lone 1 83 - 1 - Peak 399 from cnoeabs.peaks (1.37, 1.37, 42.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 20 + HB3 LEU 20 OK 100 100 - 100 Peak 400 from cnoeabs.peaks (1.62, 1.37, 42.36 ppm; 4.15 A): 6 out of 13 assignments used, quality = 1.00: * HG LEU 20 + HB3 LEU 20 OK 100 100 - 100 - 3.0=100 HG12 ILE 38 + HB3 LEU 20 OK 82 100 - 82 - 2.1/7434=13, 410/3.1=9...(36) HD3 LYS 21 + HB3 LEU 20 OK 70 99 - 70 - ~7462=7, 499/4.4=6...(40) HD2 LYS 21 + HB3 LEU 20 OK 70 99 - 70 - ~7462=7, 488/4.4=6...(40) HD3 LYS 37 + HB3 LEU 20 OK 69 97 - 71 - 3.0/1265=9, 1254=9...(27) HB2 LYS 51 + HB3 LEU 20 OK 49 93 - 52 - 3.0/401=5, 3.0/401=5...(24) HG3 LYS 21 - HB3 LEU 20 OK 39 60 - 66 - ~7462=10, 4.7/6181=8...(37) HG2 ARG 66 - HB3 LEU 20 OK 28 99 - 27 - 4.9/396=3, ~385=2...(13) HG3 ARG 66 - HB3 LEU 20 OK 28 99 - 27 - 4.9/396=3, ~385=2...(13) HG LEU 62 - HB3 LEU 20 OK 20 97 - 20 - 2.1/8482=3, ~7440=2...(6) HB3 MET 76 - HB3 LEU 20 OK 20 99 - 20 - 4.0/403=5, 2540/4.4=3...(5) HB3 LEU 29 - HB3 LEU 20 OK 15 65 - 23 - 3.1/7435=3, 3.1/9046=3...(7) HG3 ARG 31 - HB3 LEU 20 lone 8 100 - 8 - 969/4.4=2 Peak 401 from cnoeabs.peaks (0.76, 1.37, 42.36 ppm; 3.51 A): 4 out of 6 assignments used, quality = 1.00: * QD2 LEU 20 + HB3 LEU 20 OK 100 100 - 100 - 3.1=100 QG2 ILE 38 + HB3 LEU 20 OK 69 100 - 69 - 3.2/7434=7, 392/1.8=7...(35) HG3 LYS 51 + HB3 LEU 20 OK 49 100 - 49 - 415=6, 392/1.8=5...(20) HG2 LYS 51 + HB3 LEU 20 OK 49 100 - 49 - 415=6, 392/1.8=5...(20) QD1 LEU 17 - HB3 LEU 20 OK 32 63 - 52 - 7349/4.4=5, ~8972=5...(21) QD1 ILE 22 - HB3 LEU 20 OK 30 99 - 30 - 392/1.8=4, 6169/4.0=3...(12) Peak 402 from cnoeabs.peaks (0.72, 1.37, 42.36 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 20 + HB3 LEU 20 OK 100 100 - 100 - 3.1=100 QD1 LEU 17 + HB3 LEU 20 OK 63 90 - 70 - 393/1.8=15, 381/3.0=11...(23) Peak 403 from cnoeabs.peaks (8.69, 1.37, 42.36 ppm; 5.04 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 21 + HB3 LEU 20 OK 100 100 - 100 - 4.4=100 H MET 76 + HB3 LEU 20 OK 47 90 - 52 - 394/1.8=11, 6171/4.0=11...(12) H GLY 32 - HB3 LEU 20 OK 32 99 - 32 - 394/1.8=7, 427/3.1=6...(7) Peak 404 from cnoeabs.peaks (8.21, 1.62, 26.34 ppm; 4.12 A): 3 out of 12 assignments used, quality = 0.96: * H LEU 20 + HG LEU 20 OK 87 100 - 87 - 5.3=47, 6170/2.1=25...(15) H GLY 52 + HG LEU 20 OK 45 92 - 49 - 420/2.1=8, 6667=7...(14) H LEU 20 + HG12 ILE 38 OK 43 84 - 51 - 6161/1.8=8, 6168=6...(15) H ARG 66 - HG LEU 20 OK 33 99 - 33 - 420/2.1=6, 396/3.0=5...(8) H GLY 52 - HG12 ILE 38 OK 19 72 - 26 - 6667=4, 8194/1.8=3...(7) H LYS 84 - HG LEU 20 OK 15 92 - 16 - 420/2.1=3, 396/3.0=3...(5) H LEU 20 - HG3 LYS 21 OK 12 35 - 35 - 6171/4.7=13, 6160/2.9=4...(11) H ARG 66 - HG12 ILE 38 poor 9 83 - 11 - 4.6/6913=2, 6903=1 H ARG 66 - HG3 LYS 21 poor 5 34 - 15 - 6901/2.9=3, 6178/4.7=2...(7) H LYS 84 - HG3 LYS 21 poor 4 28 - 14 - ~7450=2, 7212/2.9=2...(7) H LYS 84 - HG12 ILE 38 lone 4 72 - 5 - H GLY 52 - HG3 LYS 21 lone 3 28 - 9 - 6178/4.7=3, 6667/3.0=1 Peak 405 from cnoeabs.peaks (3.89, 1.62, 26.34 ppm; 4.79 A): 2 out of 21 assignments used, quality = 1.00: * HA LEU 20 + HG LEU 20 OK 100 100 - 100 - 3.7=100 HA LEU 20 + HG12 ILE 38 OK 60 84 - 71 - 7429/1.8=12, ~7434=9...(19) HA2 GLY 52 - HG LEU 20 OK 43 90 - 48 - 3.0/6667=6, 421/2.1=6...(14) HA GLU 40 - HG LEU 20 OK 37 85 - 44 - ~7960=10, 2.9/7956=10...(11) HA VAL 67 - HG LEU 20 OK 36 100 - 36 - 397/3.0=5, 421/2.1=5...(12) HA GLU 14 - HG LEU 20 OK 35 100 - 36 - 421/2.1=6, 388/3.0=5...(14) HA VAL 67 - HG12 ILE 38 OK 30 84 - 35 - 2268/2.1=6, 3.6/8595=4...(11) HA GLU 56 - HG LEU 20 OK 19 97 - 19 - 421/2.1=3, 397/3.0=2...(8) HA LEU 20 - HG3 LYS 21 OK 17 35 - 50 - 3.6/6189=6, ~468=5...(22) HA2 GLY 52 - HG12 ILE 38 OK 14 71 - 19 - ~7906=5, 3.0/6667=3...(6) HA GLU 40 - HG12 ILE 38 poor 10 65 - 15 - 4.5/7940=5, 2.9/7956=3...(4) HA GLU 14 - HG12 ILE 38 lone 8 84 - 9 - 3.6/1317=2 HB2 SER 46 - HG LEU 20 lone 6 90 - 7 - 397/3.0=1, 388/3.0=1 HA GLU 56 - HG12 ILE 38 lone 5 79 - 7 - HA VAL 67 - HG3 LYS 21 poor 5 35 - 14 - ~7463=4, 6179/4.7=2...(6) HA GLU 14 - HG3 LYS 21 lone 3 35 - 10 - 6179/4.7=2, 7962/7326=1 HB2 SER 46 - HG3 LYS 21 lone 2 28 - 8 - ~7450=2, ~454=2, ~442=2 HA GLU 40 - HG3 LYS 21 lone 2 25 - 7 - 6179/4.7=2, 4.5/7940=1 HA2 GLY 52 - HG3 LYS 21 lone 2 28 - 6 - 6179/4.7=2 HB2 SER 46 - HG12 ILE 38 lone 2 71 - 2 - HA GLU 56 - HG3 LYS 21 lone 1 32 - 4 - Peak 406 from cnoeabs.peaks (2.00, 1.62, 26.34 ppm; 4.25 A): 7 out of 36 assignments used, quality = 1.00: * HB2 LEU 20 + HG LEU 20 OK 100 100 - 100 - 3.0=100 HB2 LEU 20 + HG12 ILE 38 OK 68 84 - 81 - ~7434=10, 7431/2.1=9...(35) HB ILE 19 + HG LEU 20 OK 67 92 - 73 - 342/5.3=10, ~7440=8...(33) HG12 ILE 19 + HG LEU 20 OK 64 93 - 69 - ~7440=11, 422/2.1=6...(29) HB2 LYS 21 + HG LEU 20 OK 60 92 - 66 - ~7462=10, 422/2.1=7...(30) HB2 LYS 21 + HG12 ILE 38 OK 50 72 - 69 - ~7458=8, ~7463=8...(31) HB ILE 19 + HG12 ILE 38 OK 49 72 - 68 - 338/1.8=8, ~7898=8...(29) HG12 ILE 19 - HG12 ILE 38 OK 44 74 - 60 - ~7898=10, ~7897=7...(22) HB2 GLU 75 - HG12 ILE 38 OK 39 55 - 71 - ~8781=17, ~8783=15...(21) HB2 GLU 14 - HG LEU 20 OK 30 100 - 30 - 422/2.1=3, ~421=3...(15) HB3 GLU 14 - HG LEU 20 OK 29 97 - 30 - 422/2.1=3, ~421=3...(15) HB2 LYS 21 - HG3 LYS 21 OK 28 28 - 100 - 2.9=100 HB2 LEU 20 - HG3 LYS 21 OK 23 35 - 67 - ~7462=10, 468/1.8=7...(37) HB2 GLU 75 - HG LEU 20 OK 18 73 - 25 - ~7421=4, ~7420=3...(10) HB2 GLU 13 - HG LEU 20 OK 11 89 - 12 - ~7421=2, 7266/3.7=1...(4) HB ILE 19 - HG3 LYS 21 poor 9 28 - 32 - 468/1.8=3, 457/2.9=3...(16) HG12 ILE 19 - HG3 LYS 21 poor 9 29 - 30 - ~7404=3, 468/1.8=3...(12) HB2 ARG 63 - HG LEU 20 lone 7 87 - 8 - HB3 ARG 63 - HG LEU 20 lone 7 85 - 8 - HB2 ARG 63 - HG3 LYS 21 poor 7 26 - 27 - 457/2.9=3, 468/1.8=3...(14) HB3 ARG 63 - HG3 LYS 21 poor 7 25 - 27 - 457/2.9=3, 468/1.8=3...(14) HG2 GLU 13 - HG LEU 20 lone 6 63 - 10 - 7265/3.7=1, ~7421=1 HB2 GLU 14 - HG12 ILE 38 lone 5 83 - 6 - 4.7/1317=1 HB3 GLU 14 - HG12 ILE 38 lone 5 79 - 6 - 4.7/1317=1 HB2 GLU 75 - HG3 LYS 21 poor 4 21 - 21 - 468/1.8=2, ~8785=2...(8) HB2 GLU 13 - HG12 ILE 38 lone 4 69 - 6 - HB2 ARG 63 - HG12 ILE 38 lone 4 67 - 5 - HB3 ARG 63 - HG12 ILE 38 lone 4 65 - 5 - HB2 GLU 14 - HG3 LYS 21 lone 3 34 - 8 - HG2 GLU 13 - HG12 ILE 38 lone 2 46 - 5 - HB3 GLU 14 - HG3 LYS 21 lone 2 32 - 7 - HB2 GLU 13 - HG3 LYS 21 lone 2 27 - 6 - HB3 HIS 4 - HG LEU 20 lone 1 83 - 2 - HG2 GLU 13 - HG3 LYS 21 lone 1 17 - 5 - HB3 HIS 4 - HG12 ILE 38 lone 1 63 - 1 - HB3 HIS 4 - HG3 LYS 21 lone 1 24 - 2 - Peak 407 from cnoeabs.peaks (1.37, 1.62, 26.34 ppm; 4.24 A): 3 out of 15 assignments used, quality = 1.00: * HB3 LEU 20 + HG LEU 20 OK 100 100 - 100 - 3.0=100 HB3 LEU 20 + HG12 ILE 38 OK 70 84 - 82 - 7434/2.1=13, 3.1/410=9...(36) HG3 LYS 37 + HG LEU 20 OK 66 97 - 68 - 423/2.1=12, 390/3.0=10...(28) HG3 LYS 37 - HG12 ILE 38 OK 38 79 - 48 - 7853/4.6=13, ~7899=5...(16) HB3 LEU 20 - HG3 LYS 21 OK 24 35 - 69 - ~7462=10, 6181/4.7=8...(38) QB ALA 48 - HG LEU 20 OK 23 98 - 23 - 423/2.1=4, 8111=3...(10) QB ALA 61 - HG LEU 20 OK 20 78 - 26 - 423/2.1=3, 390/3.0=2...(11) HG3 LYS 37 - HG3 LYS 21 OK 20 32 - 63 - 1231/1.8=6, 1236/3.6=5...(33) HG2 LYS 80 - HG LEU 20 OK 13 68 - 18 - 423/2.1=2, ~7443=2...(8) QB ALA 61 - HG12 ILE 38 OK 13 59 - 21 - 2.1/8444=2, 8442/1.8=2...(10) QB ALA 48 - HG12 ILE 38 OK 10 80 - 13 - 8111=2, 2.1/1580=1...(4) HG2 LYS 80 - HG12 ILE 38 lone 2 51 - 4 - QB ALA 61 - HG3 LYS 21 lone 2 22 - 9 - 6181/4.7=1 QB ALA 48 - HG3 LYS 21 lone 2 32 - 5 - 6181/4.7=1 HG2 LYS 80 - HG3 LYS 21 lone 1 19 - 3 - Peak 408 from cnoeabs.peaks (1.62, 1.62, 26.34 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * HG LEU 20 + HG LEU 20 OK 100 100 - 100 HG12 ILE 38 + HG12 ILE 38 OK 84 84 - 100 HG3 LYS 21 - HG3 LYS 21 OK 16 16 - 100 Peak 409 from cnoeabs.peaks (0.76, 1.62, 26.34 ppm; 3.26 A): 4 out of 18 assignments used, quality = 1.00: * QD2 LEU 20 + HG LEU 20 OK 100 100 - 100 - 2.1=100 QG2 ILE 38 + HG12 ILE 38 OK 84 84 - 100 - 3.1=100 QG2 ILE 38 + HG LEU 20 OK 63 100 - 63 - 425/2.1=8, ~7421=7...(29) QD2 LEU 20 + HG12 ILE 38 OK 52 84 - 62 - 2.1/410=8, 1329/2.1=7...(30) HG3 LYS 51 - HG LEU 20 OK 44 100 - 44 - 425/2.1=5, 401/3.0=3...(19) HG2 LYS 51 - HG LEU 20 OK 44 100 - 44 - 425/2.1=5, 401/3.0=3...(19) HG2 LYS 51 - HG12 ILE 38 OK 39 84 - 47 - 1329/2.1=5, 1321/1.8=4...(22) HG3 LYS 51 - HG12 ILE 38 OK 39 84 - 47 - 1329/2.1=5, 1321/1.8=4...(22) QD1 ILE 22 - HG12 ILE 38 OK 34 83 - 42 - 581/1.8=6, 1329/2.1=5...(18) QD1 ILE 22 - HG LEU 20 OK 27 99 - 27 - 425/2.1=3, 392/3.0=2...(12) QD1 LEU 17 - HG LEU 20 OK 25 63 - 39 - ~8972=6, ~301=4, ~285=4...(14) QG2 ILE 38 - HG3 LYS 21 OK 19 35 - 55 - 7882/1.8=6, 7887/3.6=5...(28) QD2 LEU 20 - HG3 LYS 21 OK 16 35 - 45 - ~7462=7, 6183/4.7=3...(24) QD1 LEU 17 - HG12 ILE 38 poor 7 46 - 16 - 7328/2.1=4, 7329/7913=1 QD1 ILE 22 - HG3 LYS 21 poor 5 34 - 16 - 577/4.0=4, 7490/2.9=3...(6) QD1 LEU 17 - HG3 LYS 21 poor 5 17 - 31 - 7331/3.6=7, 7349/4.7=4...(11) HG2 LYS 51 - HG3 LYS 21 poor 4 35 - 11 - 6183/4.7=1 HG3 LYS 51 - HG3 LYS 21 poor 4 35 - 11 - 6183/4.7=1 Peak 410 from cnoeabs.peaks (0.72, 1.62, 26.34 ppm; 3.20 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 20 + HG LEU 20 OK 100 100 - 100 - 2.1=100 QD1 LEU 20 + HG12 ILE 38 OK 56 84 - 67 - 7421/3.0=9, 7441/1.8=9...(31) QD1 LEU 17 + HG LEU 20 OK 48 90 - 53 - 393/3.0=9, 402/3.0=8...(16) QD1 LEU 20 - HG3 LYS 21 OK 19 35 - 55 - 7462/1.8=10, 7473/3.6=6...(25) QD1 LEU 17 - HG3 LYS 21 OK 12 28 - 42 - 7331/3.6=10, 7462/1.8=8...(11) QD1 LEU 17 - HG12 ILE 38 OK 11 71 - 16 - 7328/2.1=5, 7329/7913=1 Peak 411 from cnoeabs.peaks (8.69, 1.62, 26.34 ppm; 5.06 A): 3 out of 9 assignments used, quality = 0.95: * H LYS 21 + HG LEU 20 OK 72 100 - 72 - 6184/2.1=21, 6171/5.3=17...(17) H LYS 21 + HG12 ILE 38 OK 67 84 - 79 - ~7458=12, ~1327=10...(25) H MET 76 + HG LEU 20 OK 48 90 - 53 - 427/2.1=10, 394/3.0=9...(12) H GLY 32 - HG LEU 20 OK 37 99 - 37 - 427/2.1=7, 394/3.0=6...(8) H LYS 21 - HG3 LYS 21 OK 35 35 - 100 - 4.7=100 H MET 76 - HG12 ILE 38 OK 25 71 - 36 - 7456/2.1=5, 4.1/1312=3...(12) H GLY 32 - HG3 LYS 21 OK 16 33 - 48 - 466/1.8=10, 455/2.9=9...(12) H MET 76 - HG3 LYS 21 OK 14 28 - 49 - 466/1.8=12, 455/2.9=10...(9) H GLY 32 - HG12 ILE 38 OK 11 82 - 14 - 6383=1 Peak 412 from cnoeabs.peaks (8.21, 0.76, 24.99 ppm; 4.36 A): 2 out of 12 assignments used, quality = 0.98: * H LEU 20 + QD2 LEU 20 OK 96 100 - 96 - 4.7=79, 6170/2.1=27...(13) H GLY 52 + QD2 LEU 20 OK 54 92 - 59 - 420/2.1=9, 6669=8...(18) H GLY 52 - HG2 LYS 51 OK 40 56 - 72 - 6668/3.0=19, 6665/5.0=16...(14) H GLY 52 - HG3 LYS 51 OK 40 56 - 72 - 6668/3.0=19, 6665/5.0=16...(14) H LEU 20 - HG3 LYS 51 OK 39 67 - 58 - 6169=7, 6169/1.8=7...(21) H LEU 20 - HG2 LYS 51 OK 39 67 - 58 - 6169=7, 6169/1.8=7...(21) H ARG 66 - QD2 LEU 20 OK 33 99 - 33 - 420/2.1=7, 396/3.1=5...(8) H LYS 84 - QD2 LEU 20 OK 19 92 - 20 - 420/2.1=4, 396/3.1=3...(6) H ARG 66 - HG3 LYS 51 poor 8 65 - 12 - 6904/3.0=2, 1687/3.0=1...(4) H ARG 66 - HG2 LYS 51 poor 8 65 - 12 - 6904/3.0=2, 1687/3.0=1...(4) H LYS 84 - HG3 LYS 51 lone 5 56 - 9 - H LYS 84 - HG2 LYS 51 lone 5 56 - 9 - Peak 413 from cnoeabs.peaks (3.89, 0.76, 24.99 ppm; 3.35 A): 3 out of 21 assignments used, quality = 0.93: * HA LEU 20 + QD2 LEU 20 OK 86 100 - 86 - 3.8=67, 381/2.1=21...(15) HA LEU 20 + HG2 LYS 51 OK 28 67 - 42 - 380=7, 380/1.8=6...(16) HA LEU 20 + HG3 LYS 51 OK 28 67 - 42 - 380=7, 380/1.8=6...(16) HA2 GLY 52 - QD2 LEU 20 OK 25 90 - 27 - 421/2.1=4, 3.0/6669=3...(13) HA GLU 14 - QD2 LEU 20 OK 23 100 - 23 - 421/2.1=4, 388/3.1=3...(8) HA GLU 40 - QD2 LEU 20 OK 23 85 - 27 - ~7960=4, 421/2.1=3...(11) HA VAL 67 - QD2 LEU 20 OK 21 100 - 21 - 421/2.1=3, 397/3.1=3...(11) HA2 GLY 52 - HG2 LYS 51 OK 17 55 - 31 - ~6668=5, 3.0/6669=4...(12) HA2 GLY 52 - HG3 LYS 51 OK 17 55 - 31 - ~6668=5, 3.0/6669=4...(12) HA GLU 56 - QD2 LEU 20 OK 11 97 - 12 - 421/2.1=2, 397/3.1=1, 388/3.1=1 HB2 SER 46 - QD2 LEU 20 lone 3 90 - 4 - HA GLU 40 - HG3 LYS 51 lone 3 50 - 6 - 3.6/7963=1 HA GLU 40 - HG2 LYS 51 lone 3 50 - 6 - 3.6/7963=1 HA GLU 14 - HG3 LYS 51 lone 2 66 - 3 - HA GLU 14 - HG2 LYS 51 lone 2 66 - 3 - HA GLU 56 - HG3 LYS 51 lone 2 62 - 4 - HA GLU 56 - HG2 LYS 51 lone 2 62 - 4 - HA VAL 67 - HG3 LYS 51 lone 2 66 - 3 - HA VAL 67 - HG2 LYS 51 lone 2 66 - 3 - HB2 SER 46 - HG3 LYS 51 lone 0 55 - 1 - HB2 SER 46 - HG2 LYS 51 lone 0 55 - 1 - Peak 414 from cnoeabs.peaks (2.00, 0.76, 24.99 ppm; 4.01 A): 4 out of 36 assignments used, quality = 1.00: * HB2 LEU 20 + QD2 LEU 20 OK 100 100 - 100 - 3.1=100 HB ILE 19 + QD2 LEU 20 OK 65 92 - 71 - 342/4.7=10, ~7440=7...(34) HB2 LYS 21 + QD2 LEU 20 OK 64 92 - 70 - 443/4.7=10, ~7462=9...(38) HG12 ILE 19 + QD2 LEU 20 OK 63 93 - 68 - ~7440=10, 1.8/7445=8...(33) HB2 LEU 20 - HG3 LYS 51 OK 40 67 - 60 - 392=7, 1.8/401=6...(29) HB2 LEU 20 - HG2 LYS 51 OK 40 67 - 60 - 392=7, 1.8/401=6...(29) HB2 GLU 14 - QD2 LEU 20 OK 30 100 - 30 - 422/2.1=3, 3.0/413=3...(13) HB3 GLU 14 - QD2 LEU 20 OK 29 97 - 30 - 3.0/413=3, 422/2.1=3...(13) HB ILE 19 - HG3 LYS 51 OK 27 56 - 48 - ~7403=7, 2.1/7396=7...(18) HB ILE 19 - HG2 LYS 51 OK 27 56 - 47 - ~7403=7, 2.1/7396=7...(18) HG12 ILE 19 - HG3 LYS 51 OK 22 57 - 39 - 3.1/7396=5, ~7403=5...(17) HG12 ILE 19 - HG2 LYS 51 OK 22 57 - 39 - 3.1/7396=5, ~7403=5...(17) HB2 GLU 75 - QD2 LEU 20 OK 18 73 - 25 - ~7421=3, ~7420=3...(9) HB2 LYS 21 - HG3 LYS 51 OK 14 56 - 26 - 453/5.0=3, 4.6/6216=3...(9) HB2 LYS 21 - HG2 LYS 51 OK 14 56 - 26 - 453/5.0=3, 4.6/6216=3...(9) HB2 GLU 13 - QD2 LEU 20 OK 11 89 - 12 - ~7421=2, 7266/3.8=1, 422/2.1=1 HB2 ARG 63 - QD2 LEU 20 lone 6 87 - 7 - HG2 GLU 13 - QD2 LEU 20 lone 6 63 - 9 - 7265/3.8=1, ~7421=1 HB3 ARG 63 - QD2 LEU 20 lone 6 85 - 7 - HB2 GLU 75 - HG3 LYS 51 lone 3 42 - 7 - HB2 GLU 75 - HG2 LYS 51 lone 3 42 - 7 - HB2 GLU 14 - HG3 LYS 51 lone 3 66 - 4 - HB2 GLU 14 - HG2 LYS 51 lone 3 66 - 4 - HB3 GLU 14 - HG3 LYS 51 lone 2 62 - 4 - HB3 GLU 14 - HG2 LYS 51 lone 2 62 - 4 - HB3 HIS 4 - QD2 LEU 20 lone 1 83 - 2 - HB2 GLU 13 - HG3 LYS 51 lone 1 53 - 2 - HB2 GLU 13 - HG2 LYS 51 lone 1 53 - 2 - HB2 ARG 63 - HG3 LYS 51 lone 1 52 - 2 - HB2 ARG 63 - HG2 LYS 51 lone 1 52 - 2 - HB3 ARG 63 - HG3 LYS 51 lone 1 50 - 2 - HB3 ARG 63 - HG2 LYS 51 lone 1 50 - 2 - HG2 GLU 13 - HG3 LYS 51 lone 1 35 - 2 - HG2 GLU 13 - HG2 LYS 51 lone 1 35 - 2 - HB3 HIS 4 - HG3 LYS 51 lone 0 48 - 1 - HB3 HIS 4 - HG2 LYS 51 lone 0 49 - 1 - Peak 415 from cnoeabs.peaks (1.37, 0.76, 24.99 ppm; 3.45 A): 2 out of 15 assignments used, quality = 1.00: * HB3 LEU 20 + QD2 LEU 20 OK 100 100 - 100 - 3.1=100 HG3 LYS 37 + QD2 LEU 20 OK 47 97 - 48 - 423/2.1=9, 390/3.1=7...(20) HB3 LEU 20 - HG2 LYS 51 OK 33 67 - 49 - 401=7, 401/1.8=5...(20) HB3 LEU 20 - HG3 LYS 51 OK 33 67 - 49 - 401=7, 401/1.8=5...(20) QB ALA 48 - QD2 LEU 20 OK 15 98 - 15 - 423/2.1=3, 390/3.1=2...(6) QB ALA 61 - QD2 LEU 20 OK 13 78 - 16 - 423/2.1=2, 390/3.1=2...(7) QB ALA 48 - HG2 LYS 51 OK 11 63 - 18 - ~1581=4, ~1676=4...(7) QB ALA 48 - HG3 LYS 51 OK 11 63 - 18 - ~1581=4, ~1676=4...(7) HG3 LYS 37 - HG3 LYS 51 poor 10 62 - 15 - 1231/3.0=1, 1231/3.0=1 HG3 LYS 37 - HG2 LYS 51 poor 10 62 - 15 - 1231/3.0=1, 1231/3.0=1 HG2 LYS 80 - QD2 LEU 20 poor 8 68 - 12 - 423/2.1=2, ~7443=1...(4) QB ALA 61 - HG3 LYS 51 lone 2 45 - 3 - QB ALA 61 - HG2 LYS 51 lone 2 45 - 3 - HG2 LYS 80 - HG3 LYS 51 lone 1 38 - 1 - HG2 LYS 80 - HG2 LYS 51 lone 1 38 - 1 - Peak 416 from cnoeabs.peaks (1.62, 0.76, 24.99 ppm; 3.21 A): 6 out of 39 assignments used, quality = 1.00: * HG LEU 20 + QD2 LEU 20 OK 100 100 - 100 - 2.1=100 HG12 ILE 38 + QD2 LEU 20 OK 62 100 - 62 - 410/2.1=7, 2.1/1329=7...(31) HB2 LYS 51 + HG2 LYS 51 OK 57 57 - 100 - 3.0=100 HB2 LYS 51 + HG3 LYS 51 OK 57 57 - 100 - 3.0=100 HD2 LYS 21 + QD2 LEU 20 OK 52 99 - 53 - ~7462=5, 424/2.1=4...(29) HD3 LYS 21 + QD2 LEU 20 OK 52 99 - 53 - ~7462=5, 424/2.1=4...(29) HD3 LYS 37 - QD2 LEU 20 OK 41 97 - 43 - 1.8/8971=4, 1254/3.1=4...(22) HG12 ILE 38 - HG2 LYS 51 OK 31 67 - 46 - 2.1/1329=5, 1.8/1321=4...(22) HG12 ILE 38 - HG3 LYS 51 OK 31 67 - 46 - 2.1/1329=5, 1.8/1321=4...(22) HB2 LYS 51 - QD2 LEU 20 OK 30 93 - 32 - 1.8/1681=3, 1669=2...(17) HG LEU 20 - HG3 LYS 51 OK 29 67 - 43 - 2.1/425=5, 409=3...(19) HG LEU 20 - HG2 LYS 51 OK 29 67 - 43 - 2.1/425=5, 409=3...(19) HG3 LYS 21 - QD2 LEU 20 OK 27 60 - 44 - ~7462=7, 477/4.7=3...(24) HG2 ARG 66 - QD2 LEU 20 OK 13 99 - 13 - 424/2.1=1 HG3 ARG 66 - QD2 LEU 20 OK 13 99 - 13 - HB3 MET 76 - HG2 LYS 51 OK 13 64 - 19 - 1666/4.0=3, 1668/3.0=2...(6) HB3 MET 76 - HG3 LYS 51 OK 13 64 - 19 - 1666/4.0=3, 1668/3.0=2...(6) HB3 MET 76 - QD2 LEU 20 OK 11 99 - 11 - 2540/4.7=2, 4.0/6183=1 HG LEU 62 - QD2 LEU 20 poor 10 97 - 10 - ~7440=2 HD3 LYS 37 - HG3 LYS 51 poor 9 62 - 14 - HD3 LYS 37 - HG2 LYS 51 poor 9 62 - 14 - HB3 LEU 29 - QD2 LEU 20 poor 9 65 - 13 - ~7441=1, 3.1/7444=1 HD3 LYS 21 - HG3 LYS 51 poor 8 65 - 12 - HD2 LYS 21 - HG3 LYS 51 poor 8 65 - 12 - HD3 LYS 21 - HG2 LYS 51 poor 8 65 - 12 - HD2 LYS 21 - HG2 LYS 51 poor 8 65 - 12 - HG2 ARG 66 - HG3 LYS 51 lone 4 65 - 7 - HG2 ARG 66 - HG2 LYS 51 lone 4 65 - 7 - HG3 ARG 66 - HG3 LYS 51 lone 4 64 - 7 - HG3 ARG 66 - HG2 LYS 51 lone 4 64 - 7 - HG3 ARG 31 - QD2 LEU 20 lone 4 100 - 4 - 969/4.7=1 HG3 LYS 21 - HG3 LYS 51 poor 4 33 - 11 - HG3 LYS 21 - HG2 LYS 51 poor 4 33 - 11 - HG LEU 62 - HG3 LYS 51 lone 2 62 - 4 - HG LEU 62 - HG2 LYS 51 lone 2 62 - 4 - HG3 ARG 31 - HG3 LYS 51 lone 2 67 - 2 - HG3 ARG 31 - HG2 LYS 51 lone 2 67 - 2 - HB3 LEU 29 - HG3 LYS 51 lone 1 36 - 3 - HB3 LEU 29 - HG2 LYS 51 lone 1 37 - 3 - Peak 417 from cnoeabs.peaks (0.76, 0.76, 24.99 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QD2 LEU 20 + QD2 LEU 20 OK 100 100 - 100 HG2 LYS 51 + HG2 LYS 51 OK 67 67 - 100 HG3 LYS 51 + HG3 LYS 51 OK 67 67 - 100 Peak 418 from cnoeabs.peaks (0.72, 0.76, 24.99 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 20 + QD2 LEU 20 OK 100 100 - 100 - 2.1=100 QD1 LEU 17 - QD2 LEU 20 OK 34 90 - 37 - 393/3.1=4, 402/3.1=4...(17) QD1 LEU 20 - HG3 LYS 51 OK 19 67 - 28 - 425=6, 425/1.8=3...(7) QD1 LEU 20 - HG2 LYS 51 OK 19 67 - 28 - 425=6, 425/1.8=3...(7) QD1 LEU 17 - HG3 LYS 51 lone 3 55 - 6 - QD1 LEU 17 - HG2 LYS 51 lone 3 55 - 6 - Peak 419 from cnoeabs.peaks (8.69, 0.76, 24.99 ppm; 6.47 A): 3 out of 9 assignments used, quality = 1.00: * H LYS 21 + QD2 LEU 20 OK 100 100 - 100 - 4.7=100 H MET 76 + QD2 LEU 20 OK 60 90 - 67 - 427/2.1=14, 6171/4.7=13...(17) H GLY 32 + QD2 LEU 20 OK 47 99 - 47 - 427/2.1=10, 403/3.1=8...(8) H LYS 21 - HG3 LYS 51 OK 41 67 - 61 - 3.6/380=7, 4.6/6216=7...(17) H LYS 21 - HG2 LYS 51 OK 41 67 - 61 - 3.6/380=7, 4.6/6216=7...(17) H MET 76 - HG3 LYS 51 OK 19 55 - 35 - ~2541=5, 2540/3.0=4...(11) H MET 76 - HG2 LYS 51 OK 19 55 - 35 - ~2541=5, 2540/3.0=4...(11) H GLY 32 - HG3 LYS 51 poor 9 64 - 14 - 4.6/7414=2, 6383/3.0=1 H GLY 32 - HG2 LYS 51 poor 9 64 - 14 - 4.6/7414=2, 6383/3.0=1 Peak 420 from cnoeabs.peaks (8.21, 0.72, 26.09 ppm; 4.26 A): 2 out of 4 assignments used, quality = 0.97: * H LEU 20 + QD1 LEU 20 OK 95 100 - 95 - 4.7=74, 3.0/381=25...(15) H GLY 52 + QD1 LEU 20 OK 43 92 - 47 - 387/3.1=7, 396/3.1=7...(12) H ARG 66 - QD1 LEU 20 OK 32 99 - 32 - 396/3.1=5, 387/3.1=5...(9) H LYS 84 - QD1 LEU 20 OK 18 92 - 19 - 396/3.1=3, 387/3.1=3...(8) Peak 421 from cnoeabs.peaks (3.89, 0.72, 26.09 ppm; 3.90 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 20 + QD1 LEU 20 OK 100 100 - 100 - 3.8=100 HA GLU 14 - QD1 LEU 20 OK 35 100 - 35 - 3.6/7410=6, 388/3.1=4...(13) HA2 GLY 52 - QD1 LEU 20 OK 35 90 - 39 - 3.0/420=6, 397/3.1=4...(14) HA GLU 40 - QD1 LEU 20 OK 33 85 - 39 - 3.0/7960=9, 4.5/7443=7...(14) HA VAL 67 - QD1 LEU 20 OK 29 100 - 29 - 397/3.1=4, 388/3.1=4...(13) HA GLU 56 - QD1 LEU 20 OK 16 97 - 16 - 3.0/7423=2, 397/3.1=2...(5) HB2 SER 46 - QD1 LEU 20 lone 5 90 - 5 - Peak 422 from cnoeabs.peaks (2.00, 0.72, 26.09 ppm; 3.64 A): 4 out of 12 assignments used, quality = 1.00: * HB2 LEU 20 + QD1 LEU 20 OK 100 100 - 100 - 3.1=100 HB ILE 19 + QD1 LEU 20 OK 61 92 - 67 - 4.5/6170=11, 3.2/7440=11...(29) HB2 LYS 21 + QD1 LEU 20 OK 61 92 - 66 - 2.9/7462=11, 4.0/6184=9...(35) HG12 ILE 19 + QD1 LEU 20 OK 58 93 - 62 - 2.1/7440=14, 1.8/7442=7...(32) HB2 GLU 14 - QD1 LEU 20 OK 27 100 - 27 - 4.7/7410=4, 3.0/421=4...(11) HB3 GLU 14 - QD1 LEU 20 OK 26 97 - 26 - 4.7/7410=4, 3.0/421=4...(11) HB2 GLU 75 - QD1 LEU 20 OK 19 73 - 25 - 1.8/7421=5, 3.0/7420=4...(7) HB2 GLU 13 - QD1 LEU 20 OK 10 89 - 11 - 1.8/7421=2 HG2 GLU 13 - QD1 LEU 20 lone 6 63 - 9 - 3.0/7421=2, 1.8/7421=1 HB2 ARG 63 - QD1 LEU 20 lone 5 87 - 6 - HB3 ARG 63 - QD1 LEU 20 lone 5 85 - 6 - HB3 HIS 4 - QD1 LEU 20 lone 1 83 - 1 - Peak 423 from cnoeabs.peaks (1.37, 0.72, 26.09 ppm; 3.60 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 20 + QD1 LEU 20 OK 100 100 - 100 - 3.1=100 HG3 LYS 37 + QD1 LEU 20 OK 56 97 - 58 - 390/3.1=7, 3.0/8970=6...(23) QB ALA 48 - QD1 LEU 20 OK 16 98 - 16 - 390/3.1=2, 8111/2.1=2...(7) QB ALA 61 - QD1 LEU 20 OK 16 78 - 20 - 2.9/7418=2, 390/3.1=2...(8) HG2 LYS 80 - QD1 LEU 20 OK 11 68 - 16 - 1.8/7443=2, 3.0/7423=2...(5) Peak 424 from cnoeabs.peaks (1.62, 0.72, 26.09 ppm; 3.09 A): 4 out of 13 assignments used, quality = 1.00: * HG LEU 20 + QD1 LEU 20 OK 100 100 - 100 - 2.1=100 HG12 ILE 38 + QD1 LEU 20 OK 65 100 - 65 - 410=10, 3.0/7421=9...(31) HD3 LYS 21 + QD1 LEU 20 OK 54 99 - 54 - 3.0/7462=8, 3.0/7473=6...(24) HD2 LYS 21 + QD1 LEU 20 OK 54 99 - 54 - 3.0/7462=8, 3.0/7473=6...(24) HD3 LYS 37 - QD1 LEU 20 OK 42 97 - 44 - 1.8/8970=6, 3.0/423=6...(19) HB2 LYS 51 - QD1 LEU 20 OK 31 93 - 34 - 3.0/425=3, 3.0/425=3...(17) HG3 LYS 21 - QD1 LEU 20 OK 31 60 - 52 - 1.8/7462=9, 3.6/7473=6...(25) HG2 ARG 66 - QD1 LEU 20 OK 13 99 - 13 - 4.9/420=2 HG3 ARG 66 - QD1 LEU 20 OK 13 99 - 13 - 4.9/420=2 HB3 MET 76 - QD1 LEU 20 OK 11 99 - 11 - 4.0/6184=2, 2540/4.7=2 HG LEU 62 - QD1 LEU 20 OK 11 97 - 11 - 2.1/7440=3 HB3 LEU 29 - QD1 LEU 20 poor 9 65 - 14 - 3.1/7441=2 HG3 ARG 31 - QD1 LEU 20 lone 4 100 - 4 - 969/4.7=1 Peak 425 from cnoeabs.peaks (0.76, 0.72, 26.09 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 20 + QD1 LEU 20 OK 100 100 - 100 - 2.1=100 QG2 ILE 38 - QD1 LEU 20 OK 43 100 - 43 - 2.1/7421=6, 4.0/7417=4...(14) HG3 LYS 51 - QD1 LEU 20 OK 27 100 - 27 - 418=5, 1.8/418=3...(7) HG2 LYS 51 - QD1 LEU 20 OK 27 100 - 27 - 418=5, 1.8/418=3...(7) QD1 LEU 17 - QD1 LEU 20 OK 22 63 - 35 - 3.1/8972=4, 2.1/301=4...(15) QD1 ILE 22 - QD1 LEU 20 OK 15 99 - 15 - 2.1/7441=2, 392/3.1=1, 401/3.1=1 Peak 426 from cnoeabs.peaks (0.72, 0.72, 26.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 20 + QD1 LEU 20 OK 100 100 - 100 Peak 427 from cnoeabs.peaks (8.69, 0.72, 26.09 ppm; 5.44 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 21 + QD1 LEU 20 OK 100 100 - 100 - 4.7=100 H MET 76 + QD1 LEU 20 OK 57 90 - 63 - 6171/4.7=10, 394/3.1=10...(15) H GLY 32 - QD1 LEU 20 OK 39 99 - 39 - 394/3.1=7, 403/3.1=7...(9) Peak 428 from cnoeabs.peaks (8.69, 3.62, 60.09 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 21 + HA LYS 21 OK 100 100 - 100 - 3.0=100 H MET 76 - HA LYS 21 OK 43 90 - 48 - 6201/3.6=7, 455/3.0=7...(15) H GLY 32 - HA LYS 21 OK 37 99 - 37 - 455/3.0=6, 443/3.0=6...(14) Peak 429 from cnoeabs.peaks (3.62, 3.62, 60.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 21 + HA LYS 21 OK 100 100 - 100 Peak 430 from cnoeabs.peaks (1.98, 3.62, 60.09 ppm; 3.88 A): 2 out of 14 assignments used, quality = 1.00: * HB2 LYS 21 + HA LYS 21 OK 100 100 - 100 - 3.0=100 HB2 LEU 20 + HA LYS 21 OK 53 92 - 58 - ~6181=7, 457/3.0=6...(31) HB ILE 19 - HA LYS 21 OK 35 100 - 35 - 6203/3.6=4, ~7372=4...(12) HB2 GLU 75 - HA LYS 21 OK 30 98 - 30 - 4.1/428=5, 2497/3.0=2...(12) HG12 ILE 19 - HA LYS 21 OK 28 100 - 28 - 6203/3.6=4, ~7404=3...(8) HG2 GLU 75 - HA LYS 21 OK 23 89 - 26 - 5.0/428=4, 8781/1327=3...(10) HB2 ARG 63 - HA LYS 21 OK 21 100 - 21 - 457/3.0=3, 468/4.0=2...(4) HB3 ARG 63 - HA LYS 21 OK 21 100 - 21 - 457/3.0=3, 468/4.0=2...(4) HB2 GLU 14 - HA LYS 21 lone 9 97 - 9 - 2497/3.0=1, ~6179=1 HB3 GLU 14 - HA LYS 21 lone 7 71 - 9 - ~6179=1 HB2 GLU 13 - HA LYS 21 lone 5 100 - 5 - HG2 GLU 13 - HA LYS 21 lone 4 95 - 5 - HG3 PRO 43 - HA LYS 21 lone 2 68 - 3 - HB3 HIS 4 - HA LYS 21 lone 2 100 - 2 - Peak 431 from cnoeabs.peaks (1.79, 3.62, 60.09 ppm; 3.60 A): 1 out of 11 assignments used, quality = 1.00: * HB3 LYS 21 + HA LYS 21 OK 100 100 - 100 - 3.0=100 HB2 ARG 31 - HA LYS 21 OK 34 99 - 35 - 446/3.0=4, 4.7/428=3...(16) HB3 ARG 31 - HA LYS 21 OK 34 99 - 35 - 446/3.0=4, 4.7/428=3...(16) HG3 ARG 25 - HA LYS 21 OK 34 100 - 35 - 4.8/6256=4, 2.9/646=4...(12) HG2 ARG 25 - HA LYS 21 OK 34 99 - 34 - 4.8/6256=4, 2.9/646=4...(12) QE MET 76 - HA LYS 21 OK 21 99 - 21 - 5.3/441=3, 6.1/428=2...(9) HB2 ARG 66 - HA LYS 21 OK 21 99 - 21 - 469/4.0=2, 446/3.0=2...(7) HG2 ARG 63 - HA LYS 21 OK 12 73 - 17 - 3.0/430=2, 3.0/430=2...(6) HB2 LYS 84 - HA LYS 21 OK 12 81 - 15 - 3.0/440=2, ~454=1...(5) HG2 PRO 11 - HA LYS 21 OK 12 96 - 12 - ~7250=2, 7549=1 HB3 GLU 49 - HA LYS 21 lone 7 93 - 7 - Peak 432 from cnoeabs.peaks (1.25, 3.62, 60.09 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.94: * HG2 LYS 21 + HA LYS 21 OK 94 100 - 94 - 4.0=79, 6188/3.0=13...(32) HG2 LYS 37 - HA LYS 21 OK 26 63 - 41 - 459/3.0=6, 447/3.0=6...(17) QG2 THR 70 - HA LYS 21 OK 20 96 - 20 - 459/3.0=4, 447/3.0=4...(6) Peak 433 from cnoeabs.peaks (1.59, 3.62, 60.09 ppm; 3.68 A): 3 out of 8 assignments used, quality = 0.99: * HG3 LYS 21 + HA LYS 21 OK 95 100 - 95 - 4.0=80, 1.8/432=25...(33) HB3 LEU 35 + HA LYS 21 OK 48 97 - 49 - 3.1/7459=13, 3.1/7458=12...(14) HD2 LYS 37 + HA LYS 21 OK 46 100 - 47 - 3.0/432=5, 460/3.0=5...(22) HG12 ILE 38 - HA LYS 21 OK 37 65 - 56 - 2.1/7458=14, 3.1/1303=7...(20) HD3 LYS 37 - HA LYS 21 OK 32 85 - 38 - 3.0/432=5, 460/3.0=4...(17) HG LEU 20 - HA LYS 21 OK 25 60 - 43 - ~6184=6, 3.0/430=4...(19) HG3 ARG 31 - HA LYS 21 OK 15 63 - 24 - 2.9/431=3, 2.9/431=3...(10) HB3 LEU 29 - HA LYS 21 OK 14 100 - 14 - 6206/3.6=2, 4.6/439=2...(7) Peak 434 from cnoeabs.peaks (1.63, 3.62, 60.09 ppm; 3.84 A): 4 out of 11 assignments used, quality = 1.00: HD3 LYS 21 + HA LYS 21 OK 86 100 - 86 - 5.1=42, 3.0/432=21...(26) * HD2 LYS 21 + HA LYS 21 OK 86 100 - 86 - 5.1=42, 3.0/432=21...(26) HG12 ILE 38 + HA LYS 21 OK 59 99 - 60 - 2.1/7458=15, 3.1/1303=8...(21) HG LEU 20 + HA LYS 21 OK 50 99 - 51 - ~6184=7, 3.0/430=4...(21) HB3 MET 76 - HA LYS 21 OK 39 100 - 39 - 3.0/441=6, 4.0/428=5...(18) HD3 LYS 37 - HA LYS 21 OK 34 90 - 38 - 3.0/432=6, ~460=3...(16) HG3 ARG 31 - HA LYS 21 OK 28 99 - 28 - 2.9/431=3, 2.9/431=3...(13) HG2 ARG 66 - HA LYS 21 OK 25 100 - 25 - 462/3.0=2, 450/3.0=2...(12) HG3 ARG 66 - HA LYS 21 OK 25 100 - 25 - 461/3.0=2, 450/3.0=2...(12) HB2 LYS 51 - HA LYS 21 OK 23 99 - 23 - 1665/3.6=6, 4.0/438=4...(6) HG LEU 62 - HA LYS 21 lone 9 100 - 9 - 6208/3.6=2 Peak 435 from cnoeabs.peaks (1.63, 3.62, 60.09 ppm; 3.84 A): 4 out of 11 assignments used, quality = 1.00: * HD3 LYS 21 + HA LYS 21 OK 86 100 - 86 - 5.1=42, 3.0/432=21...(26) HD2 LYS 21 + HA LYS 21 OK 86 100 - 86 - 5.1=42, 3.0/432=21...(26) HG12 ILE 38 + HA LYS 21 OK 59 99 - 60 - 2.1/7458=15, 3.1/1303=8...(21) HG LEU 20 + HA LYS 21 OK 50 99 - 51 - ~6184=7, 3.0/430=4...(21) HB3 MET 76 - HA LYS 21 OK 39 100 - 39 - 3.0/441=6, 4.0/428=5...(18) HD3 LYS 37 - HA LYS 21 OK 34 90 - 38 - 3.0/432=6, ~460=3...(16) HG3 ARG 31 - HA LYS 21 OK 28 99 - 28 - 2.9/431=3, 2.9/431=3...(13) HG2 ARG 66 - HA LYS 21 OK 25 100 - 25 - 462/3.0=2, 450/3.0=2...(12) HG3 ARG 66 - HA LYS 21 OK 25 100 - 25 - 461/3.0=2, 450/3.0=2...(12) HB2 LYS 51 - HA LYS 21 OK 23 99 - 23 - 1665/3.6=6, 4.0/438=4...(6) HG LEU 62 - HA LYS 21 lone 9 100 - 9 - 6208/3.6=2 Peak 438 from cnoeabs.peaks (7.92, 3.62, 60.09 ppm; 5.08 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 22 + HA LYS 21 OK 100 100 - 100 - 3.6=100 H LYS 51 - HA LYS 21 OK 37 90 - 41 - 453/3.0=9, 465/3.0=9...(15) H THR 55 - HA LYS 21 OK 11 78 - 13 - 6194/3.0=3, 465/3.0=3, 453/3.0=2 Peak 439 from cnoeabs.peaks (8.16, 3.62, 60.09 ppm; 4.99 A): 5 out of 6 assignments used, quality = 0.91: * H SER 24 + HA LYS 21 OK 76 100 - 76 - 5.0/8975=29, 6242=19...(13) H HIS 23 + HA LYS 21 OK 34 63 - 54 - 6224/3.6=17, 4.6/6240=12...(7) HE22 GLN 71 + HA LYS 21 OK 20 97 - 21 - 8709/1327=4, 6218/3.6=2...(7) H THR 30 + HA LYS 21 OK 20 93 - 21 - 7803/7459=3, 6218/3.6=2...(10) H VAL 53 + HA LYS 21 OK 17 100 - 17 - 6692/3.6=8 H ALA 15 - HA LYS 21 poor 7 57 - 12 - 6195/3.0=3, 6217/3.6=2 Peak 440 from cnoeabs.peaks (4.35, 3.62, 60.09 ppm; 5.57 A): 2 out of 7 assignments used, quality = 0.97: * HB2 SER 24 + HA LYS 21 OK 89 100 - 89 - 2.8/8975=48, 1.8/441=20...(19) HA ASP 18 + HA LYS 21 OK 70 97 - 73 - 309/3.0=27, 311/3.0=15...(17) HA LYS 84 - HA LYS 21 OK 42 100 - 42 - 454/3.0=6, 442/3.0=6...(15) HA VAL 69 - HA LYS 21 OK 32 83 - 38 - 8606/4.0=7, 442/3.0=6...(12) HB3 SER 46 - HA LYS 21 OK 20 100 - 20 - 454/3.0=3, 442/3.0=2...(8) HA GLU 64 - HA LYS 21 OK 18 63 - 28 - 442/3.0=4, 454/3.0=4...(12) HA MET 27 - HA LYS 21 OK 11 60 - 18 - 6197/3.6=2, 454/3.0=2...(5) Peak 441 from cnoeabs.peaks (4.06, 3.62, 60.09 ppm; 5.35 A): 3 out of 6 assignments used, quality = 0.93: * HB3 SER 24 + HA LYS 21 OK 83 100 - 83 - 2.8/8975=47, 621=20...(12) HA MET 76 + HA LYS 21 OK 58 96 - 61 - 3.0/428=11, 2520/3.0=7...(28) HA ALA 48 + HA LYS 21 OK 11 78 - 13 - 1579/3.6=3, ~6181=2...(4) HA ILE 33 - HA LYS 21 poor 9 60 - 15 - ~6390=4, 4.9/1537=2...(4) HA THR 30 - HA LYS 21 poor 9 60 - 15 - 3.0/439=4 HA ALA 79 - HA LYS 21 lone 6 60 - 10 - 1579/3.6=2 Peak 442 from cnoeabs.peaks (4.34, 1.98, 32.03 ppm; 4.27 A): 6 out of 7 assignments used, quality = 0.94: * HA ASP 18 + HB2 LYS 21 OK 63 100 - 63 - 309/4.0=15, 311/1.8=14...(18) HB2 SER 24 + HB2 LYS 21 OK 56 97 - 58 - ~8975=17, 615/3.0=10...(14) HA VAL 69 + HB2 LYS 21 OK 29 98 - 29 - 8606/2.9=7, 454/1.8=5...(12) HA LYS 84 + HB2 LYS 21 OK 29 97 - 30 - 454/1.8=5, 7450/2.9=3...(12) HA GLU 64 + HB2 LYS 21 OK 20 89 - 22 - 454/1.8=3, 3.0/6864=3...(12) HB3 SER 46 + HB2 LYS 21 OK 12 93 - 12 - 454/1.8=2, 7450/2.9=1...(4) HA MET 27 - HB2 LYS 21 lone 9 87 - 10 - 454/1.8=2, 6197/4.6=1 Peak 443 from cnoeabs.peaks (8.69, 1.98, 32.03 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.97: * H LYS 21 + HB2 LYS 21 OK 97 100 - 97 - 4.0=89, 455/1.8=19...(17) H MET 76 - HB2 LYS 21 OK 39 90 - 44 - 455/1.8=9, 428/3.0=7...(13) H GLY 32 - HB2 LYS 21 OK 36 99 - 36 - 455/1.8=8, 428/3.0=6...(11) Peak 444 from cnoeabs.peaks (3.62, 1.98, 32.03 ppm; 4.00 A): 3 out of 5 assignments used, quality = 1.00: * HA LYS 21 + HB2 LYS 21 OK 100 100 - 100 - 3.0=100 HA ILE 22 + HB2 LYS 21 OK 59 97 - 61 - 3.0/453=18, 456/1.8=10...(15) HA ILE 38 + HB2 LYS 21 OK 57 100 - 57 - 456/1.8=9, 467/2.9=8...(24) HA2 GLY 44 - HB2 LYS 21 lone 7 85 - 8 - 456/1.8=1 HA2 GLY 47 - HB2 LYS 21 poor 7 68 - 10 - 456/1.8=1 Peak 445 from cnoeabs.peaks (1.98, 1.98, 32.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 21 + HB2 LYS 21 OK 100 100 - 100 Peak 446 from cnoeabs.peaks (1.79, 1.98, 32.03 ppm; 2.91 A): 1 out of 11 assignments used, quality = 1.00: * HB3 LYS 21 + HB2 LYS 21 OK 100 100 - 100 - 1.8=100 HB2 ARG 31 - HB2 LYS 21 OK 25 99 - 25 - 469/2.9=2, 4.7/443=2...(10) HB3 ARG 31 - HB2 LYS 21 OK 25 99 - 25 - 469/2.9=2, 4.7/443=2...(10) HB2 ARG 66 - HB2 LYS 21 OK 17 99 - 17 - 469/2.9=2, 480/2.9=1...(7) HG3 ARG 25 - HB2 LYS 21 OK 16 100 - 16 - 431/3.0=2, 6204/4.6=1...(7) HG2 ARG 25 - HB2 LYS 21 OK 16 99 - 16 - 431/3.0=2, 6204/4.6=1...(7) HG2 ARG 63 - HB2 LYS 21 OK 11 73 - 14 - 2068=2, 1.8/2077=2, ~2079=1 QE MET 76 - HB2 LYS 21 lone 9 99 - 9 - 6.1/443=1, 431/3.0=1 HB2 LYS 84 - HB2 LYS 21 poor 9 81 - 11 - 3.0/442=2, ~454=1 HG2 PRO 11 - HB2 LYS 21 lone 5 96 - 5 - HB3 GLU 49 - HB2 LYS 21 lone 4 93 - 4 - Peak 447 from cnoeabs.peaks (1.25, 1.98, 32.03 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 21 + HB2 LYS 21 OK 100 100 - 100 - 2.9=100 HG2 LYS 37 - HB2 LYS 21 OK 39 63 - 63 - 459/1.8=9, 432/3.0=6...(32) QG2 THR 70 - HB2 LYS 21 OK 29 96 - 30 - 459/1.8=7, 432/3.0=5...(11) Peak 448 from cnoeabs.peaks (1.59, 1.98, 32.03 ppm; 3.43 A): 3 out of 8 assignments used, quality = 1.00: * HG3 LYS 21 + HB2 LYS 21 OK 100 100 - 100 - 2.9=100 HD2 LYS 37 + HB2 LYS 21 OK 57 100 - 57 - 460/1.8=6, 471/2.9=5...(36) HB3 LEU 35 + HB2 LYS 21 OK 52 97 - 54 - ~7459=6, 460/1.8=6...(24) HD3 LYS 37 - HB2 LYS 21 OK 42 85 - 50 - 3.0/447=5, 460/1.8=4...(28) HG12 ILE 38 - HB2 LYS 21 OK 35 65 - 53 - ~7458=5, ~7463=5...(27) HG LEU 20 - HB2 LYS 21 OK 27 60 - 46 - ~7462=6, 2.1/422=4...(25) HG3 ARG 31 - HB2 LYS 21 OK 16 63 - 25 - 2.9/446=3, 2.9/446=3...(10) HB3 LEU 29 - HB2 LYS 21 OK 13 100 - 13 - 460/1.8=1, 471/2.9=1...(5) Peak 449 from cnoeabs.peaks (1.63, 1.98, 32.03 ppm; 3.46 A): 4 out of 11 assignments used, quality = 1.00: HD3 LYS 21 + HB2 LYS 21 OK 97 100 - 97 - 3.6=90, 502/1.8=8...(28) * HD2 LYS 21 + HB2 LYS 21 OK 97 100 - 97 - 3.6=90, 502/1.8=8...(28) HG12 ILE 38 + HB2 LYS 21 OK 53 99 - 54 - ~7458=5, ~7463=5...(25) HG LEU 20 + HB2 LYS 21 OK 49 99 - 50 - ~7462=6, 2.1/422=5...(24) HD3 LYS 37 - HB2 LYS 21 OK 43 90 - 48 - 3.0/447=5, ~460=4...(25) HG2 ARG 66 - HB2 LYS 21 OK 30 100 - 30 - ~8551=3, 461/1.8=3...(15) HG3 ARG 66 - HB2 LYS 21 OK 30 100 - 30 - ~8551=3, 461/1.8=3...(15) HG3 ARG 31 - HB2 LYS 21 OK 27 99 - 27 - 2.9/446=3, 2.9/446=3...(14) HB3 MET 76 - HB2 LYS 21 OK 24 100 - 24 - 4.0/443=4, 2546/1.8=3...(10) HB2 LYS 51 - HB2 LYS 21 OK 18 99 - 18 - 4.0/453=3, 1665/4.6=3...(7) HG LEU 62 - HB2 LYS 21 lone 8 100 - 8 - 6207/4.6=1 Peak 450 from cnoeabs.peaks (1.63, 1.98, 32.03 ppm; 3.46 A): 4 out of 11 assignments used, quality = 1.00: * HD3 LYS 21 + HB2 LYS 21 OK 97 100 - 97 - 3.6=90, 502/1.8=8...(28) HD2 LYS 21 + HB2 LYS 21 OK 97 100 - 97 - 3.6=90, 502/1.8=8...(28) HG12 ILE 38 + HB2 LYS 21 OK 53 99 - 54 - ~7458=5, ~7463=5...(25) HG LEU 20 + HB2 LYS 21 OK 49 99 - 50 - ~7462=6, 2.1/422=5...(24) HD3 LYS 37 - HB2 LYS 21 OK 43 90 - 48 - 3.0/447=5, ~460=4...(25) HG2 ARG 66 - HB2 LYS 21 OK 30 100 - 30 - ~8551=3, 461/1.8=3...(15) HG3 ARG 66 - HB2 LYS 21 OK 30 100 - 30 - ~8551=3, 461/1.8=3...(15) HG3 ARG 31 - HB2 LYS 21 OK 27 99 - 27 - 2.9/446=3, 2.9/446=3...(14) HB3 MET 76 - HB2 LYS 21 OK 24 100 - 24 - 4.0/443=4, 2546/1.8=3...(10) HB2 LYS 51 - HB2 LYS 21 OK 18 99 - 18 - 4.0/453=3, 1665/4.6=3...(7) HG LEU 62 - HB2 LYS 21 lone 8 100 - 8 - 6207/4.6=1 Peak 453 from cnoeabs.peaks (7.92, 1.98, 32.03 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.99: * H ILE 22 + HB2 LYS 21 OK 99 100 - 99 - 4.6=95, 6201/4.0=18...(15) H LYS 51 - HB2 LYS 21 OK 33 90 - 36 - 465/1.8=9, 438/3.0=7...(12) H THR 55 - HB2 LYS 21 poor 8 78 - 11 - 465/1.8=3, 6194/4.0=2...(4) Peak 454 from cnoeabs.peaks (4.34, 1.79, 32.03 ppm; 4.40 A): 4 out of 7 assignments used, quality = 0.94: * HA ASP 18 + HB3 LYS 21 OK 65 100 - 66 - 311=17, 309/4.0=16...(17) HB2 SER 24 + HB3 LYS 21 OK 60 97 - 63 - ~8975=18, 615/3.0=11...(16) HA LYS 84 + HB3 LYS 21 OK 33 97 - 34 - 442/1.8=5, 7450/2.9=4...(13) HA VAL 69 + HB3 LYS 21 OK 31 98 - 32 - 8606/2.9=7, 442/1.8=5...(12) HA GLU 64 - HB3 LYS 21 OK 22 89 - 24 - 442/1.8=4, 3.0/6866=3...(13) HB3 SER 46 - HB3 LYS 21 OK 14 93 - 15 - 442/1.8=2, 7450/2.9=2...(7) HA MET 27 - HB3 LYS 21 poor 10 87 - 11 - 442/1.8=2, 6197/4.6=1 Peak 455 from cnoeabs.peaks (8.69, 1.79, 32.03 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 21 + HB3 LYS 21 OK 100 100 - 100 - 4.0=99 H MET 76 - HB3 LYS 21 OK 45 90 - 49 - 443/1.8=9, 428/3.0=7...(15) H GLY 32 - HB3 LYS 21 OK 41 99 - 41 - 443/1.8=8, 428/3.0=6...(13) Peak 456 from cnoeabs.peaks (3.62, 1.79, 32.03 ppm; 3.78 A): 3 out of 5 assignments used, quality = 1.00: * HA LYS 21 + HB3 LYS 21 OK 100 100 - 100 - 3.0=100 HA ILE 22 + HB3 LYS 21 OK 56 97 - 57 - ~453=11, 3.0/6204=10...(16) HA ILE 38 + HB3 LYS 21 OK 51 100 - 51 - 444/1.8=8, 467/2.9=8...(21) HA2 GLY 44 - HB3 LYS 21 lone 7 85 - 8 - 444/1.8=1 HA2 GLY 47 - HB3 LYS 21 lone 6 68 - 9 - 444/1.8=1, 3.0/8088=1 Peak 457 from cnoeabs.peaks (1.98, 1.79, 32.03 ppm; 2.90 A): 1 out of 14 assignments used, quality = 1.00: * HB2 LYS 21 + HB3 LYS 21 OK 100 100 - 100 - 1.8=100 HB2 LEU 20 - HB3 LYS 21 OK 35 92 - 39 - 4.4/455=5, 468/2.9=3...(17) HB2 ARG 63 - HB3 LYS 21 OK 17 100 - 17 - 2051=1, 468/2.9=1, 3.0/2079=1 HB3 ARG 63 - HB3 LYS 21 OK 17 100 - 17 - 2051=1, 468/2.9=1, 3.0/2079=1 HB ILE 19 - HB3 LYS 21 OK 17 100 - 17 - 3.2/7404=2, 6203/4.6=2...(5) HG12 ILE 19 - HB3 LYS 21 OK 16 100 - 16 - 2.1/7404=3, 6203/4.6=1...(5) HB2 GLU 75 - HB3 LYS 21 OK 12 98 - 13 - 4.1/455=3, 430/3.0=1, 468/2.9=1 HG2 GLU 75 - HB3 LYS 21 lone 8 89 - 9 - 5.0/455=2, 430/3.0=1 HB2 GLU 14 - HB3 LYS 21 lone 4 97 - 4 - HB2 GLU 13 - HB3 LYS 21 lone 3 100 - 3 - HG2 GLU 13 - HB3 LYS 21 lone 2 95 - 2 - HB3 GLU 14 - HB3 LYS 21 lone 2 71 - 3 - HG3 PRO 43 - HB3 LYS 21 lone 1 68 - 1 - HB3 HIS 4 - HB3 LYS 21 lone 1 100 - 1 - Peak 458 from cnoeabs.peaks (1.79, 1.79, 32.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 21 + HB3 LYS 21 OK 100 100 - 100 Peak 459 from cnoeabs.peaks (1.25, 1.79, 32.03 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 21 + HB3 LYS 21 OK 100 100 - 100 - 2.9=100 HG2 LYS 37 - HB3 LYS 21 OK 36 63 - 58 - 447/1.8=8, 432/3.0=6...(24) QG2 THR 70 - HB3 LYS 21 OK 28 96 - 28 - 447/1.8=6, 432/3.0=4...(12) Peak 460 from cnoeabs.peaks (1.59, 1.79, 32.03 ppm; 3.34 A): 3 out of 8 assignments used, quality = 1.00: * HG3 LYS 21 + HB3 LYS 21 OK 100 100 - 100 - 2.9=100 HD2 LYS 37 + HB3 LYS 21 OK 54 100 - 54 - 448/1.8=6, 471/2.9=5...(32) HB3 LEU 35 + HB3 LYS 21 OK 49 97 - 51 - ~7459=6, 3.1/7786=5...(24) HD3 LYS 37 - HB3 LYS 21 OK 40 85 - 47 - 3.0/459=5, 448/1.8=4...(26) HG12 ILE 38 - HB3 LYS 21 OK 33 65 - 51 - ~7458=5, ~7463=4...(26) HG LEU 20 - HB3 LYS 21 OK 26 60 - 43 - ~7462=6, 3.0/457=4...(24) HG3 ARG 31 - HB3 LYS 21 OK 14 63 - 21 - 1.8/955=3, 964=2, ~446=2...(8) HB3 LEU 29 - HB3 LYS 21 OK 13 100 - 12 - 448/1.8=1, 471/2.9=1...(5) Peak 461 from cnoeabs.peaks (1.63, 1.79, 32.03 ppm; 3.28 A): 3 out of 11 assignments used, quality = 1.00: HD3 LYS 21 + HB3 LYS 21 OK 92 100 - 92 - 3.6=77, 1.8/491=8...(27) * HD2 LYS 21 + HB3 LYS 21 OK 92 100 - 92 - 3.6=77, 1.8/491=8...(27) HG12 ILE 38 + HB3 LYS 21 OK 48 99 - 49 - ~7458=5, ~7463=4...(24) HG LEU 20 - HB3 LYS 21 OK 44 99 - 44 - ~7462=5, 3.0/457=4...(21) HD3 LYS 37 - HB3 LYS 21 OK 39 90 - 43 - 3.0/459=5, ~448=3...(23) HG2 ARG 66 - HB3 LYS 21 OK 31 100 - 31 - ~8551=3, 2240=3...(15) HG3 ARG 66 - HB3 LYS 21 OK 31 100 - 31 - ~8551=3, 2240=3...(15) HB3 MET 76 - HB3 LYS 21 OK 25 100 - 25 - 4.0/455=4, 2546=3...(12) HG3 ARG 31 - HB3 LYS 21 OK 23 99 - 24 - 1.8/955=3, 963=3...(9) HB2 LYS 51 - HB3 LYS 21 OK 17 99 - 17 - 1665/4.6=3, 4.0/465=3...(6) HG LEU 62 - HB3 LYS 21 lone 7 100 - 7 - 6207/4.6=1 Peak 462 from cnoeabs.peaks (1.63, 1.79, 32.03 ppm; 3.28 A): 3 out of 11 assignments used, quality = 1.00: * HD3 LYS 21 + HB3 LYS 21 OK 92 100 - 92 - 3.6=77, 1.8/491=8...(27) HD2 LYS 21 + HB3 LYS 21 OK 92 100 - 92 - 3.6=77, 1.8/491=8...(27) HG12 ILE 38 + HB3 LYS 21 OK 48 99 - 49 - ~7458=5, ~7463=4...(24) HG LEU 20 - HB3 LYS 21 OK 44 99 - 44 - ~7462=5, 3.0/457=4...(21) HD3 LYS 37 - HB3 LYS 21 OK 39 90 - 43 - 3.0/459=5, ~448=3...(23) HG2 ARG 66 - HB3 LYS 21 OK 31 100 - 31 - ~8551=3, 2240=3...(15) HG3 ARG 66 - HB3 LYS 21 OK 31 100 - 31 - ~8551=3, 2240=3...(15) HB3 MET 76 - HB3 LYS 21 OK 25 100 - 25 - 4.0/455=4, 2546=3...(12) HG3 ARG 31 - HB3 LYS 21 OK 23 99 - 24 - 1.8/955=3, 963=3...(9) HB2 LYS 51 - HB3 LYS 21 OK 17 99 - 17 - 1665/4.6=3, 4.0/465=3...(6) HG LEU 62 - HB3 LYS 21 lone 7 100 - 7 - 6207/4.6=1 Peak 463 from cnoeabs.peaks (2.91, 1.79, 32.03 ppm; 5.89 A): 2 out of 8 assignments used, quality = 1.00: * HE2 LYS 21 + HB3 LYS 21 OK 100 100 - 100 - 4.8=100 HE3 LYS 37 + HB3 LYS 21 OK 75 98 - 77 - 474/2.9=11, 3.9/459=10...(26) HE3 LYS 80 - HB3 LYS 21 OK 37 100 - 37 - 474/2.9=5, ~474=4...(15) HE2 LYS 80 - HB3 LYS 21 OK 36 99 - 36 - 474/2.9=5, ~474=4...(15) HB2 CYS 54 - HB3 LYS 21 OK 17 100 - 17 - 1806/4.6=5, 4.3/465=3, 474/2.9=1 HB3 ASP 73 - HB3 LYS 21 OK 13 85 - 15 - 474/2.9=2, ~8726=2...(5) HB2 HIS 68 - HB3 LYS 21 OK 12 78 - 15 - 4.0/8594=4, 474/2.9=2...(4) HB3 HIS 68 - HB3 LYS 21 OK 11 76 - 15 - 4.0/8594=4, 474/2.9=2...(4) Peak 465 from cnoeabs.peaks (7.92, 1.79, 32.03 ppm; 4.67 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 22 + HB3 LYS 21 OK 100 100 - 100 - 4.6=100 H LYS 51 - HB3 LYS 21 OK 33 90 - 37 - 453/1.8=10, 438/3.0=7...(12) H THR 55 - HB3 LYS 21 poor 10 78 - 12 - 453/1.8=3, 6194/4.0=2...(5) Peak 466 from cnoeabs.peaks (8.69, 1.25, 26.00 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.97: * H LYS 21 + HG2 LYS 21 OK 97 100 - 97 - 4.7=80, 3.0/432=25...(19) H MET 76 - HG2 LYS 21 OK 45 90 - 50 - 6188=10, 455/2.9=8...(16) H GLY 32 - HG2 LYS 21 OK 40 99 - 40 - 455/2.9=8, 443/2.9=8...(10) Peak 467 from cnoeabs.peaks (3.62, 1.25, 26.00 ppm; 3.70 A): 3 out of 5 assignments used, quality = 0.98: * HA LYS 21 + HG2 LYS 21 OK 94 100 - 94 - 4.0=81, 3.0/6188=14...(32) HA ILE 38 + HG2 LYS 21 OK 50 100 - 50 - 4.1/7463=7, 456/2.9=6...(20) HA ILE 22 + HG2 LYS 21 OK 46 97 - 47 - 3.0/6205=8, ~453=7...(14) HA2 GLY 44 - HG2 LYS 21 lone 5 85 - 5 - HA2 GLY 47 - HG2 LYS 21 lone 4 68 - 6 - Peak 468 from cnoeabs.peaks (1.98, 1.25, 26.00 ppm; 3.93 A): 2 out of 14 assignments used, quality = 1.00: * HB2 LYS 21 + HG2 LYS 21 OK 100 100 - 100 - 2.9=100 HB2 LEU 20 + HG2 LYS 21 OK 62 92 - 68 - 3.1/7462=13, 4.4/6188=10...(35) HB ILE 19 - HG2 LYS 21 OK 28 100 - 28 - 457/2.9=3, 430/4.0=2...(13) HG12 ILE 19 - HG2 LYS 21 OK 27 100 - 27 - ~7404=3, 457/2.9=3...(10) HB2 ARG 63 - HG2 LYS 21 OK 24 100 - 24 - 457/2.9=3, ~457=2...(8) HB3 ARG 63 - HG2 LYS 21 OK 24 100 - 24 - 457/2.9=3, ~457=2...(8) HB2 GLU 75 - HG2 LYS 21 OK 22 98 - 22 - 4.1/466=5, 457/2.9=2...(7) HG2 GLU 75 - HG2 LYS 21 OK 16 89 - 18 - 5.0/466=4, 430/4.0=2...(5) HB2 GLU 14 - HG2 LYS 21 lone 7 97 - 7 - HB2 GLU 13 - HG2 LYS 21 lone 5 100 - 5 - HG2 GLU 13 - HG2 LYS 21 lone 5 95 - 5 - HB3 GLU 14 - HG2 LYS 21 lone 4 71 - 6 - HB3 HIS 4 - HG2 LYS 21 lone 2 100 - 2 - HG3 PRO 43 - HG2 LYS 21 lone 2 68 - 2 - Peak 469 from cnoeabs.peaks (1.79, 1.25, 26.00 ppm; 3.58 A): 1 out of 11 assignments used, quality = 1.00: * HB3 LYS 21 + HG2 LYS 21 OK 100 100 - 100 - 2.9=100 HB2 ARG 31 - HG2 LYS 21 OK 37 99 - 38 - 446/2.9=4, 480/1.8=4...(15) HB3 ARG 31 - HG2 LYS 21 OK 37 99 - 38 - 446/2.9=4, 480/1.8=4...(15) HB2 ARG 66 - HG2 LYS 21 OK 33 99 - 34 - 3.7/8551=6, 3.7/8552=3...(11) HG3 ARG 25 - HG2 LYS 21 OK 16 100 - 16 - 7549/4.0=2, 446/2.9=2...(5) HG2 ARG 25 - HG2 LYS 21 OK 16 99 - 16 - 7549/4.0=2, 446/2.9=2...(5) QE MET 76 - HG2 LYS 21 OK 14 99 - 15 - 6.1/466=2, 2564/4.7=2...(6) HG2 ARG 63 - HG2 LYS 21 OK 14 73 - 18 - 3.0/468=2, 3.0/468=2...(7) HB2 LYS 84 - HG2 LYS 21 OK 13 81 - 16 - 3.0/7450=2, ~454=1...(6) HG2 PRO 11 - HG2 LYS 21 lone 7 96 - 7 - HB3 GLU 49 - HG2 LYS 21 lone 5 93 - 6 - Peak 470 from cnoeabs.peaks (1.25, 1.25, 26.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 21 + HG2 LYS 21 OK 100 100 - 100 Peak 471 from cnoeabs.peaks (1.59, 1.25, 26.00 ppm; 2.70 A): 1 out of 8 assignments used, quality = 1.00: * HG3 LYS 21 + HG2 LYS 21 OK 100 100 - 100 - 1.8=100 HD2 LYS 37 - HG2 LYS 21 OK 41 100 - 41 - 460/2.9=3, 448/2.9=3...(23) HB3 LEU 35 - HG2 LYS 21 OK 33 97 - 34 - 3.1/7785=8, 460/2.9=3...(18) HD3 LYS 37 - HG2 LYS 21 OK 30 85 - 36 - 3.0/474=2, 460/2.9=2...(21) HG12 ILE 38 - HG2 LYS 21 OK 22 65 - 34 - 2.1/7463=6, 481=5...(16) HG LEU 20 - HG2 LYS 21 OK 20 60 - 33 - 2.1/7462=6, ~8970=3...(9) HG3 ARG 31 - HG2 LYS 21 poor 9 63 - 15 - 2.9/469=2, 2.9/469=2 HB3 LEU 29 - HG2 LYS 21 lone 9 100 - 9 - 3.1/7644=1 Peak 472 from cnoeabs.peaks (1.63, 1.25, 26.00 ppm; 2.84 A): 2 out of 11 assignments used, quality = 1.00: HD3 LYS 21 + HG2 LYS 21 OK 94 100 - 94 - 3.0=89, 493/1.8=7...(20) * HD2 LYS 21 + HG2 LYS 21 OK 94 100 - 94 - 3.0=89, 493/1.8=7...(20) HG LEU 20 - HG2 LYS 21 OK 38 99 - 38 - 2.1/7462=7, ~8970=3...(16) HG12 ILE 38 - HG2 LYS 21 OK 36 99 - 37 - 2.1/7463=6, 3.8/467=3...(17) HD3 LYS 37 - HG2 LYS 21 OK 34 90 - 38 - 3.0/474=3, 484/1.8=2...(20) HG2 ARG 66 - HG2 LYS 21 OK 23 100 - 23 - 3.0/8551=4, 3.0/469=2...(7) HG3 ARG 66 - HG2 LYS 21 OK 23 100 - 23 - 3.0/8551=4, 3.0/469=2...(7) HG3 ARG 31 - HG2 LYS 21 OK 18 99 - 19 - 2.9/469=2, 2.9/469=2...(7) HB3 MET 76 - HG2 LYS 21 OK 14 100 - 14 - 4.0/466=2, 2546/2.9=1 HB2 LYS 51 - HG2 LYS 21 lone 8 99 - 8 - HG LEU 62 - HG2 LYS 21 lone 5 100 - 5 - Peak 473 from cnoeabs.peaks (1.63, 1.25, 26.00 ppm; 2.84 A): 2 out of 11 assignments used, quality = 1.00: * HD3 LYS 21 + HG2 LYS 21 OK 94 100 - 94 - 3.0=89, 493/1.8=7...(20) HD2 LYS 21 + HG2 LYS 21 OK 94 100 - 94 - 3.0=89, 493/1.8=7...(20) HG LEU 20 - HG2 LYS 21 OK 38 99 - 38 - 2.1/7462=7, ~8970=3...(16) HG12 ILE 38 - HG2 LYS 21 OK 36 99 - 37 - 2.1/7463=6, 3.8/467=3...(17) HD3 LYS 37 - HG2 LYS 21 OK 34 90 - 38 - 3.0/474=3, 484/1.8=2...(20) HG2 ARG 66 - HG2 LYS 21 OK 23 100 - 23 - 3.0/8551=4, 3.0/469=2...(7) HG3 ARG 66 - HG2 LYS 21 OK 23 100 - 23 - 3.0/8551=4, 3.0/469=2...(7) HG3 ARG 31 - HG2 LYS 21 OK 18 99 - 19 - 2.9/469=2, 2.9/469=2...(7) HB3 MET 76 - HG2 LYS 21 OK 14 100 - 14 - 4.0/466=2, 2546/2.9=1 HB2 LYS 51 - HG2 LYS 21 lone 8 99 - 8 - HG LEU 62 - HG2 LYS 21 lone 5 100 - 5 - Peak 474 from cnoeabs.peaks (2.91, 1.25, 26.00 ppm; 4.34 A): 2 out of 8 assignments used, quality = 1.00: * HE2 LYS 21 + HG2 LYS 21 OK 100 100 - 100 - 3.6=100 HE3 LYS 37 + HG2 LYS 21 OK 58 98 - 60 - 3.0/471=7, ~1266=6...(25) HE3 LYS 80 - HG2 LYS 21 OK 29 100 - 29 - 514=4, 1.8/514=3...(13) HE2 LYS 80 - HG2 LYS 21 OK 29 99 - 29 - 514=4, 1.8/514=3...(13) HB3 ASP 73 - HG2 LYS 21 OK 11 85 - 13 - 1.8/8726=2, 529/3.6=1 HB2 HIS 68 - HG2 LYS 21 poor 9 78 - 11 - 4.6/8629=2 HB3 HIS 68 - HG2 LYS 21 poor 9 76 - 11 - 4.6/8629=2 HB2 CYS 54 - HG2 LYS 21 lone 7 100 - 7 - 463/2.9=1 Peak 475 from cnoeabs.peaks (2.76, 1.25, 26.00 ppm; 4.91 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 21 + HG2 LYS 21 OK 100 100 - 100 - 3.6=100 HB2 PHE 74 - HG2 LYS 21 OK 35 100 - 35 - 8948/3.6=7, 486/1.8=5...(10) HB3 ASN 28 - HG2 LYS 21 OK 16 97 - 16 - 486/1.8=2, 508/3.0=2...(8) Peak 477 from cnoeabs.peaks (8.69, 1.59, 26.00 ppm; 4.08 A): 2 out of 9 assignments used, quality = 0.96: * H LYS 21 + HG3 LYS 21 OK 93 100 - 93 - 4.7=65, 6188/1.8=20...(20) H LYS 21 + HG12 ILE 38 OK 39 64 - 61 - ~7458=8, 7456/2.1=7...(23) H MET 76 - HG3 LYS 21 OK 37 90 - 41 - 466/1.8=8, 455/2.9=8...(9) H GLY 32 - HG3 LYS 21 OK 37 99 - 37 - 466/1.8=8, 455/2.9=7...(10) H LYS 21 - HG LEU 20 OK 19 35 - 56 - 6184/2.1=16, 6181/3.0=11...(12) H MET 76 - HG12 ILE 38 OK 11 52 - 21 - 7456/2.1=4, 7059/3.0=2...(8) H MET 76 - HG LEU 20 poor 10 28 - 35 - 6184/2.1=7, 394/3.0=6...(7) H GLY 32 - HG LEU 20 poor 7 33 - 22 - 394/3.0=4, 427/2.1=4...(7) H GLY 32 - HG12 ILE 38 lone 4 61 - 7 - Peak 478 from cnoeabs.peaks (3.62, 1.59, 26.00 ppm; 3.95 A): 4 out of 15 assignments used, quality = 1.00: * HA LYS 21 + HG3 LYS 21 OK 100 100 - 100 - 4.0=98, 432/1.8=28...(34) HA ILE 38 + HG12 ILE 38 OK 63 63 - 100 - 3.8=100 HA ILE 38 + HG3 LYS 21 OK 56 100 - 56 - 467/1.8=10, 444/2.9=7...(23) HA ILE 22 + HG3 LYS 21 OK 54 97 - 55 - 467/1.8=9, ~453=9...(14) HA LYS 21 - HG12 ILE 38 OK 39 64 - 62 - 7458/2.1=15, 1303/3.1=8...(22) HA ILE 22 - HG12 ILE 38 OK 28 59 - 48 - 1327/2.1=9, 537/1.8=8...(13) HA ILE 38 - HG LEU 20 OK 19 34 - 56 - ~7417=12, ~7421=8...(18) HA LYS 21 - HG LEU 20 OK 17 35 - 49 - ~6184=8, ~6181=5...(18) HA ILE 22 - HG LEU 20 poor 7 32 - 21 - 538/2.1=4, ~6216=2...(9) HA2 GLY 44 - HG3 LYS 21 lone 6 85 - 6 - 456/2.9=1, 467/1.8=1 HA2 GLY 47 - HG3 LYS 21 lone 5 68 - 7 - HA2 GLY 47 - HG12 ILE 38 poor 4 36 - 12 - 8091/1.8=2, ~8094=2...(5) HA2 GLY 44 - HG12 ILE 38 lone 4 47 - 8 - 1327/2.1=1, 1303/3.1=1...(4) HA2 GLY 47 - HG LEU 20 lone 1 19 - 7 - ~8096=2, 8098/3.0=1, ~8087=1 HA2 GLY 44 - HG LEU 20 lone 0 25 - 1 - Peak 479 from cnoeabs.peaks (1.98, 1.59, 26.00 ppm; 4.08 A): 2 out of 42 assignments used, quality = 1.00: * HB2 LYS 21 + HG3 LYS 21 OK 100 100 - 100 - 2.9=100 HB2 LEU 20 + HG3 LYS 21 OK 65 92 - 70 - ~7462=9, 4.4/477=8...(36) HB2 LYS 21 - HG12 ILE 38 OK 43 64 - 68 - ~7458=8, ~7463=7...(31) HB2 GLU 75 - HG12 ILE 38 OK 41 60 - 68 - ~8781=16, ~8783=13...(19) HB ILE 19 - HG12 ILE 38 OK 40 64 - 63 - 338/1.8=8, ~7898=7...(28) HB2 LEU 20 - HG12 ILE 38 OK 39 53 - 73 - ~7434=9, 7431/2.1=8...(35) HG12 ILE 19 - HG12 ILE 38 OK 36 64 - 56 - ~7898=9, ~7897=6...(21) HB ILE 19 - HG3 LYS 21 OK 32 100 - 32 - 468/1.8=3, 457/2.9=3...(14) HG2 GLU 75 - HG12 ILE 38 OK 32 50 - 64 - 8781/2.1=27, ~8783=18...(12) HG12 ILE 19 - HG3 LYS 21 OK 31 100 - 31 - 468/1.8=3, ~7404=3...(11) HB2 ARG 63 - HG3 LYS 21 OK 29 100 - 28 - 457/2.9=3, 468/1.8=3...(11) HB3 ARG 63 - HG3 LYS 21 OK 29 100 - 28 - 457/2.9=3, 468/1.8=3...(11) HB2 LEU 20 - HG LEU 20 OK 28 28 - 100 - 3.0=100 HB2 GLU 75 - HG3 LYS 21 OK 23 98 - 23 - 4.1/477=3, 468/1.8=3...(7) HB ILE 19 - HG LEU 20 OK 23 35 - 66 - 342/5.3=10, ~7440=7...(30) HG12 ILE 19 - HG LEU 20 OK 21 35 - 62 - ~7440=10, ~7442=6...(28) HB2 LYS 21 - HG LEU 20 OK 20 35 - 59 - ~7462=9, 422/2.1=5...(26) HG2 GLU 75 - HG3 LYS 21 OK 16 89 - 18 - 5.0/477=3, 468/1.8=2...(6) HB2 GLU 14 - HG3 LYS 21 lone 8 97 - 8 - HB2 GLU 14 - HG LEU 20 poor 8 32 - 25 - ~421=3, 422/2.1=2...(13) HB2 GLU 13 - HG3 LYS 21 lone 6 100 - 6 - HB2 GLU 75 - HG LEU 20 poor 6 32 - 19 - ~7421=4, ~7420=3...(7) HG2 GLU 13 - HG3 LYS 21 lone 6 95 - 6 - HB3 GLU 14 - HG3 LYS 21 lone 5 71 - 7 - HB3 GLU 14 - HG LEU 20 poor 5 20 - 24 - ~421=3, 422/2.1=2...(13) HB2 GLU 13 - HG12 ILE 38 lone 4 63 - 5 - HB2 GLU 13 - HG LEU 20 lone 4 35 - 10 - ~7421=2, 7266/3.7=1 HG2 GLU 75 - HG LEU 20 poor 3 27 - 12 - ~7421=3, ~7425=1 HB2 GLU 14 - HG12 ILE 38 lone 3 59 - 5 - HB2 ARG 63 - HG12 ILE 38 lone 3 63 - 4 - HB3 ARG 63 - HG12 ILE 38 lone 3 63 - 4 - HG2 GLU 13 - HG LEU 20 lone 3 30 - 9 - 7265/3.7=2, ~7421=1 HG2 GLU 13 - HG12 ILE 38 lone 3 56 - 5 - HB3 HIS 4 - HG3 LYS 21 lone 2 100 - 2 - HB2 ARG 63 - HG LEU 20 lone 2 35 - 6 - HB3 ARG 63 - HG LEU 20 lone 2 34 - 6 - HG3 PRO 43 - HG3 LYS 21 lone 2 68 - 3 - HB3 GLU 14 - HG12 ILE 38 lone 2 38 - 4 - HB3 HIS 4 - HG12 ILE 38 lone 1 62 - 1 - HG3 PRO 43 - HG12 ILE 38 lone 1 36 - 2 - HG3 PRO 43 - HG LEU 20 lone 1 19 - 3 - HB3 HIS 4 - HG LEU 20 lone 0 34 - 1 - Peak 480 from cnoeabs.peaks (1.79, 1.59, 26.00 ppm; 3.60 A): 1 out of 33 assignments used, quality = 1.00: * HB3 LYS 21 + HG3 LYS 21 OK 100 100 - 100 - 2.9=100 HB2 ARG 31 - HG3 LYS 21 OK 38 99 - 39 - 469/1.8=5, 446/2.9=4...(14) HB3 ARG 31 - HG3 LYS 21 OK 38 99 - 39 - 469/1.8=5, 446/2.9=4...(14) HB3 LYS 21 - HG12 ILE 38 OK 37 64 - 58 - ~7458=6, ~7463=5, 460=5...(27) HB2 ARG 66 - HG3 LYS 21 OK 27 99 - 27 - 469/1.8=4, 446/2.9=2...(10) HB3 LYS 21 - HG LEU 20 OK 18 35 - 51 - ~7462=7, 457/3.0=5...(26) HG3 ARG 25 - HG3 LYS 21 OK 17 100 - 17 - 7549/4.0=2, 446/2.9=2...(5) HG2 ARG 25 - HG3 LYS 21 OK 17 99 - 17 - 7549/4.0=2, 446/2.9=2...(5) QE MET 76 - HG3 LYS 21 OK 14 99 - 14 - 469/1.8=2, 2564/4.7=2...(6) HG2 ARG 63 - HG3 LYS 21 OK 13 73 - 18 - 469/1.8=2, 446/2.9=2...(6) HB2 LYS 84 - HG3 LYS 21 OK 13 81 - 16 - ~7450=2, 469/1.8=2...(6) HG2 PRO 11 - HG3 LYS 21 lone 7 96 - 7 - HG2 PRO 11 - HG12 ILE 38 poor 6 57 - 10 - ~8702=1, ~7901=1 HB3 GLU 49 - HG3 LYS 21 lone 5 93 - 5 - HB2 ARG 66 - HG LEU 20 poor 4 34 - 11 - 8999/3.0=1 HG3 ARG 25 - HG12 ILE 38 lone 4 63 - 6 - 7549/3.8=1 HG2 ARG 25 - HG12 ILE 38 lone 4 62 - 6 - 7549/3.8=1 HB2 ARG 66 - HG12 ILE 38 lone 3 62 - 5 - HB3 GLU 49 - HG LEU 20 lone 3 29 - 9 - ~8122=2, ~7446=1, ~395=1, ~386=1 HB2 ARG 31 - HG12 ILE 38 lone 2 60 - 4 - HB3 ARG 31 - HG12 ILE 38 lone 2 60 - 4 - QE MET 76 - HG12 ILE 38 lone 2 60 - 4 - HB3 ARG 31 - HG LEU 20 lone 1 33 - 4 - HB2 ARG 31 - HG LEU 20 lone 1 33 - 4 - HB2 LYS 84 - HG12 ILE 38 lone 1 44 - 3 - HB2 LYS 84 - HG LEU 20 lone 1 23 - 5 - HB3 GLU 49 - HG12 ILE 38 lone 1 54 - 2 - QE MET 76 - HG LEU 20 lone 1 33 - 3 - HG2 PRO 11 - HG LEU 20 lone 1 31 - 3 - HG3 ARG 25 - HG LEU 20 lone 1 35 - 2 - HG2 ARG 63 - HG12 ILE 38 lone 1 39 - 2 - HG2 ARG 25 - HG LEU 20 lone 1 34 - 2 - HG2 ARG 63 - HG LEU 20 lone 1 21 - 3 - Peak 481 from cnoeabs.peaks (1.25, 1.59, 26.00 ppm; 2.95 A): 1 out of 9 assignments used, quality = 1.00: * HG2 LYS 21 + HG3 LYS 21 OK 100 100 - 100 - 1.8=100 HG2 LYS 37 - HG3 LYS 21 OK 28 63 - 45 - 1.8/1233=5, 1222=4...(26) HG2 LYS 21 - HG12 ILE 38 OK 25 64 - 39 - 7463/2.1=7, 471=4...(20) QG2 THR 70 - HG3 LYS 21 OK 16 96 - 16 - 459/2.9=3, 447/2.9=3...(7) HG2 LYS 21 - HG LEU 20 OK 14 35 - 40 - 7462/2.1=8, 471=4...(17) HG2 LYS 37 - HG12 ILE 38 poor 6 33 - 19 - ~8987=2, 7899/2.1=2...(7) HG2 LYS 37 - HG LEU 20 poor 5 17 - 31 - ~423=4, 1221/3.0=3...(15) QG2 THR 70 - HG12 ILE 38 lone 1 57 - 3 - QG2 THR 70 - HG LEU 20 lone 0 31 - 1 - Peak 482 from cnoeabs.peaks (1.59, 1.59, 26.00 ppm; diagonal): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 21 + HG3 LYS 21 OK 100 100 - 100 HG12 ILE 38 - HG12 ILE 38 OK 34 34 - 100 HG LEU 20 - HG LEU 20 OK 16 16 - 100 Peak 483 from cnoeabs.peaks (1.63, 1.59, 26.00 ppm; 2.55 A): 2 out of 31 assignments used, quality = 0.95: * HD2 LYS 21 + HG3 LYS 21 OK 78 100 - 78 - 3.0=64, 473/1.8=7...(18) HD3 LYS 21 + HG3 LYS 21 OK 78 100 - 78 - 3.0=64, 472/1.8=7...(18) HD3 LYS 37 - HG3 LYS 21 OK 31 90 - 34 - 3.0/1222=3, 3.0/1233=3...(15) HG LEU 20 - HG3 LYS 21 OK 28 99 - 28 - ~7462=4, 2.1/8970=4...(9) HG12 ILE 38 - HG3 LYS 21 OK 27 99 - 28 - ~7463=3, 2.1/7465=3...(14) HD3 LYS 21 - HG12 ILE 38 OK 22 64 - 34 - 1322/1.8=3, 493=3...(22) HD2 LYS 21 - HG12 ILE 38 OK 22 64 - 34 - 1322/1.8=3, 504=3...(22) HG LEU 20 - HG12 ILE 38 OK 21 62 - 34 - 1322/1.8=3, ~7441=3...(19) HG2 ARG 66 - HG3 LYS 21 OK 17 100 - 17 - ~8551=2, 472/1.8=2, 461/2.9=1 HG3 ARG 66 - HG3 LYS 21 OK 17 100 - 17 - ~8551=2, 472/1.8=2, 462/2.9=1 HG3 ARG 31 - HG3 LYS 21 OK 14 99 - 14 - 2.9/480=1, 2.9/480=1...(4) HG12 ILE 38 - HG LEU 20 OK 11 33 - 35 - 410/2.1=5, ~7441=3...(21) HD3 LYS 21 - HG LEU 20 OK 11 35 - 31 - ~7462=3, 424/2.1=3...(15) HD2 LYS 21 - HG LEU 20 OK 11 35 - 31 - ~7462=3, 424/2.1=3...(15) HB3 MET 76 - HG3 LYS 21 lone 10 100 - 10 - 4.0/477=1, 2546/2.9=1 HB2 LYS 51 - HG12 ILE 38 poor 9 60 - 15 - 1322/1.8=2, ~8187=2...(6) HD3 LYS 37 - HG LEU 20 poor 7 28 - 26 - 1254/3.0=2, ~8970=2...(12) HD3 LYS 37 - HG12 ILE 38 poor 7 52 - 13 - 1330/2.1=1, 6497/4.6=1...(4) HB2 LYS 51 - HG3 LYS 21 lone 6 99 - 6 - HB2 LYS 51 - HG LEU 20 poor 5 33 - 16 - 424/2.1=1, 1669/2.1=1...(4) HG LEU 62 - HG3 LYS 21 lone 4 100 - 3 - HG LEU 62 - HG12 ILE 38 lone 3 63 - 5 - HG2 ARG 66 - HG LEU 20 lone 2 35 - 7 - HG3 ARG 66 - HG LEU 20 lone 2 35 - 7 - HB3 MET 76 - HG12 ILE 38 lone 2 64 - 4 - HG2 ARG 66 - HG12 ILE 38 lone 2 64 - 3 - HG3 ARG 66 - HG12 ILE 38 lone 2 63 - 3 - HG LEU 62 - HG LEU 20 lone 2 34 - 5 - HB3 MET 76 - HG LEU 20 lone 1 35 - 4 - HG3 ARG 31 - HG12 ILE 38 lone 1 61 - 2 - HG3 ARG 31 - HG LEU 20 lone 1 33 - 2 - Peak 484 from cnoeabs.peaks (1.63, 1.59, 26.00 ppm; 2.55 A): 2 out of 31 assignments used, quality = 0.95: HD2 LYS 21 + HG3 LYS 21 OK 78 100 - 78 - 3.0=64, 473/1.8=7...(18) * HD3 LYS 21 + HG3 LYS 21 OK 78 100 - 78 - 3.0=64, 472/1.8=7...(18) HD3 LYS 37 - HG3 LYS 21 OK 31 90 - 34 - 3.0/1222=3, 3.0/1233=3...(15) HG LEU 20 - HG3 LYS 21 OK 28 99 - 28 - ~7462=4, 2.1/8970=4...(9) HG12 ILE 38 - HG3 LYS 21 OK 27 99 - 28 - ~7463=3, 2.1/7465=3...(14) HD3 LYS 21 - HG12 ILE 38 OK 22 64 - 34 - 1322/1.8=3, 493=3...(22) HD2 LYS 21 - HG12 ILE 38 OK 22 64 - 34 - 1322/1.8=3, 504=3...(22) HG LEU 20 - HG12 ILE 38 OK 21 62 - 34 - 1322/1.8=3, ~7441=3...(19) HG2 ARG 66 - HG3 LYS 21 OK 17 100 - 17 - ~8551=2, 472/1.8=2, 461/2.9=1 HG3 ARG 66 - HG3 LYS 21 OK 17 100 - 17 - ~8551=2, 472/1.8=2, 462/2.9=1 HG3 ARG 31 - HG3 LYS 21 OK 14 99 - 14 - 2.9/480=1, 2.9/480=1...(4) HG12 ILE 38 - HG LEU 20 OK 11 33 - 35 - 410/2.1=5, ~7441=3...(21) HD3 LYS 21 - HG LEU 20 OK 11 35 - 31 - ~7462=3, 424/2.1=3...(15) HD2 LYS 21 - HG LEU 20 OK 11 35 - 31 - ~7462=3, 424/2.1=3...(15) HB3 MET 76 - HG3 LYS 21 lone 10 100 - 10 - 4.0/477=1, 2546/2.9=1 HB2 LYS 51 - HG12 ILE 38 poor 9 60 - 15 - 1322/1.8=2, ~8187=2...(6) HD3 LYS 37 - HG LEU 20 poor 7 28 - 26 - 1254/3.0=2, ~8970=2...(12) HD3 LYS 37 - HG12 ILE 38 poor 7 52 - 13 - 1330/2.1=1, 6497/4.6=1...(4) HB2 LYS 51 - HG3 LYS 21 lone 6 99 - 6 - HB2 LYS 51 - HG LEU 20 poor 5 33 - 16 - 424/2.1=1, 1669/2.1=1...(4) HG LEU 62 - HG3 LYS 21 lone 4 100 - 3 - HG LEU 62 - HG12 ILE 38 lone 3 63 - 5 - HG2 ARG 66 - HG LEU 20 lone 2 35 - 7 - HG3 ARG 66 - HG LEU 20 lone 2 35 - 7 - HB3 MET 76 - HG12 ILE 38 lone 2 64 - 4 - HG2 ARG 66 - HG12 ILE 38 lone 2 64 - 3 - HG3 ARG 66 - HG12 ILE 38 lone 2 63 - 3 - HG LEU 62 - HG LEU 20 lone 2 34 - 5 - HB3 MET 76 - HG LEU 20 lone 1 35 - 4 - HG3 ARG 31 - HG12 ILE 38 lone 1 61 - 2 - HG3 ARG 31 - HG LEU 20 lone 1 33 - 2 - Peak 485 from cnoeabs.peaks (2.91, 1.59, 26.00 ppm; 4.87 A): 2 out of 24 assignments used, quality = 1.00: * HE2 LYS 21 + HG3 LYS 21 OK 100 100 - 100 - 3.6=100 HE3 LYS 37 + HG3 LYS 21 OK 72 98 - 73 - 474/1.8=10, 1.8/1266=9...(30) HE2 LYS 21 - HG12 ILE 38 OK 41 64 - 65 - ~7903=11, ~7894=9...(21) HE3 LYS 80 - HG3 LYS 21 OK 35 100 - 35 - 474/1.8=5, ~474=4...(14) HE2 LYS 80 - HG3 LYS 21 OK 34 99 - 35 - 474/1.8=5, ~474=4...(14) HE2 LYS 21 - HG LEU 20 OK 19 35 - 56 - ~7473=13, 7470/2.1=9...(24) HE3 LYS 37 - HG LEU 20 OK 18 32 - 55 - ~1265=9, 1276/3.0=6...(22) HB3 ASP 73 - HG12 ILE 38 OK 17 47 - 36 - ~7904=11, ~8731=9...(6) HE3 LYS 37 - HG12 ILE 38 OK 14 60 - 24 - 7471/2.1=3, 3.9/1223=2...(12) HB2 CYS 54 - HG12 ILE 38 OK 14 63 - 22 - 8270/3.0=5, 8271/3.1=4...(6) HB3 ASP 73 - HG3 LYS 21 OK 11 85 - 13 - 474/1.8=2, ~8726=2...(4) HB2 CYS 54 - HG3 LYS 21 lone 9 100 - 9 - 463/2.9=1, 474/1.8=1 HB2 CYS 54 - HG LEU 20 poor 9 35 - 25 - 8271/2.1=5, ~8274=4...(8) HB2 HIS 68 - HG3 LYS 21 poor 8 78 - 11 - 474/1.8=2, ~474=1 HB3 HIS 68 - HG3 LYS 21 poor 8 76 - 11 - 474/1.8=2, ~474=1 HE3 LYS 80 - HG LEU 20 poor 5 34 - 14 - 7470/2.1=2, ~8970=2...(5) HE2 LYS 80 - HG LEU 20 poor 5 33 - 15 - 7470/2.1=2, ~8970=2...(5) HB2 HIS 68 - HG12 ILE 38 lone 4 43 - 8 - ~8602=2, 4.0/8595=2 HB3 HIS 68 - HG12 ILE 38 lone 3 41 - 8 - ~8602=2, 4.0/8595=2 HE2 LYS 80 - HG12 ILE 38 lone 3 61 - 5 - HE3 LYS 80 - HG12 ILE 38 lone 3 62 - 5 - HB3 ASP 73 - HG LEU 20 lone 1 25 - 4 - HB2 HIS 68 - HG LEU 20 lone 1 22 - 3 - HB3 HIS 68 - HG LEU 20 lone 1 21 - 3 - Peak 486 from cnoeabs.peaks (2.76, 1.59, 26.00 ppm; 4.63 A): 2 out of 9 assignments used, quality = 1.00: * HE3 LYS 21 + HG3 LYS 21 OK 100 100 - 100 - 3.6=100 HB2 PHE 74 + HG12 ILE 38 OK 55 64 - 87 - 8753/2.1=26, ~7904=22...(15) HE3 LYS 21 - HG12 ILE 38 OK 40 64 - 63 - 7903/2.1=14, 7887/3.1=12...(20) HB2 PHE 74 - HG3 LYS 21 OK 32 100 - 32 - 475/1.8=8, 8948/3.6=7...(8) HB3 ASN 28 - HG12 ILE 38 OK 25 59 - 43 - 7589/2.1=11, 7894/1.8=9...(9) HE3 LYS 21 - HG LEU 20 OK 19 35 - 56 - 7473/2.1=17, ~7470=6...(24) HB3 ASN 28 - HG3 LYS 21 OK 14 97 - 14 - 475/1.8=4, 4.3/6347=2...(5) HB2 PHE 74 - HG LEU 20 poor 8 35 - 23 - 8752/2.1=5, ~7416=4...(6) HB3 ASN 28 - HG LEU 20 lone 2 32 - 6 - ~7418=1 Peak 488 from cnoeabs.peaks (8.69, 1.63, 29.40 ppm; 4.25 A): 2 out of 6 assignments used, quality = 0.98: H LYS 21 + HD3 LYS 21 OK 86 100 - 86 - 6.1=34, 6188/3.0=17...(24) * H LYS 21 + HD2 LYS 21 OK 86 100 - 86 - 6.1=34, 6188/3.0=17...(24) H MET 76 - HD2 LYS 21 OK 39 90 - 43 - 466/3.0=7, 455/3.6=7...(12) H MET 76 - HD3 LYS 21 OK 39 90 - 43 - 466/3.0=7, 455/3.6=7...(12) H GLY 32 - HD2 LYS 21 OK 36 99 - 36 - 466/3.0=7, 455/3.6=6...(11) H GLY 32 - HD3 LYS 21 OK 36 99 - 36 - 466/3.0=7, 455/3.6=6...(11) Peak 489 from cnoeabs.peaks (3.62, 1.63, 29.40 ppm; 4.26 A): 6 out of 10 assignments used, quality = 1.00: HA LYS 21 + HD3 LYS 21 OK 93 100 - 93 - 5.1=57, 432/3.0=24...(28) * HA LYS 21 + HD2 LYS 21 OK 93 100 - 93 - 5.1=57, 432/3.0=24...(28) HA ILE 38 + HD2 LYS 21 OK 65 100 - 65 - 467/3.0=9, 444/3.6=7...(27) HA ILE 38 + HD3 LYS 21 OK 65 100 - 65 - 467/3.0=9, 444/3.6=7...(27) HA ILE 22 + HD2 LYS 21 OK 45 97 - 47 - 467/3.0=8, 456/3.6=8...(10) HA ILE 22 + HD3 LYS 21 OK 45 97 - 47 - 467/3.0=8, 456/3.6=8...(10) HA2 GLY 44 - HD3 LYS 21 lone 5 85 - 6 - 456/3.6=1 HA2 GLY 44 - HD2 LYS 21 lone 5 85 - 6 - 456/3.6=1 HA2 GLY 47 - HD3 LYS 21 lone 5 68 - 7 - HA2 GLY 47 - HD2 LYS 21 lone 5 68 - 7 - Peak 490 from cnoeabs.peaks (1.98, 1.63, 29.40 ppm; 3.54 A): 4 out of 28 assignments used, quality = 1.00: * HB2 LYS 21 + HD2 LYS 21 OK 99 100 - 99 - 3.6=97, 1.8/491=8...(28) HB2 LYS 21 + HD3 LYS 21 OK 99 100 - 99 - 3.6=97, 1.8/491=8...(28) HB2 LEU 20 + HD2 LYS 21 OK 55 92 - 60 - ~7462=5, 468/3.0=5...(30) HB2 LEU 20 + HD3 LYS 21 OK 55 92 - 60 - ~7462=5, 468/3.0=5...(30) HB ILE 19 - HD3 LYS 21 OK 21 100 - 22 - 468/3.0=2, 457/3.6=2...(8) HB ILE 19 - HD2 LYS 21 OK 21 100 - 22 - 468/3.0=2, 457/3.6=2...(8) HG12 ILE 19 - HD3 LYS 21 OK 19 100 - 20 - 468/3.0=2, 457/3.6=2...(5) HG12 ILE 19 - HD2 LYS 21 OK 19 100 - 20 - 468/3.0=2, 457/3.6=2...(5) HB2 ARG 63 - HD3 LYS 21 OK 14 100 - 14 - 457/3.6=2, 468/3.0=2, ~468=1 HB2 ARG 63 - HD2 LYS 21 OK 14 100 - 14 - 457/3.6=2, 468/3.0=2, ~468=1 HB3 ARG 63 - HD2 LYS 21 OK 14 100 - 14 - 457/3.6=2, 468/3.0=2, ~468=1 HB3 ARG 63 - HD3 LYS 21 OK 14 100 - 14 - 457/3.6=2, 468/3.0=2, ~468=1 HB2 GLU 75 - HD2 LYS 21 OK 13 98 - 13 - 4.1/488=2, 468/3.0=2...(4) HB2 GLU 75 - HD3 LYS 21 OK 13 98 - 13 - 4.1/488=2, 468/3.0=2...(4) HG2 GLU 75 - HD3 LYS 21 poor 9 89 - 11 - 5.0/499=2, 468/3.0=1 HG2 GLU 75 - HD2 LYS 21 poor 9 89 - 11 - 5.0/499=2, 468/3.0=1 HB2 GLU 14 - HD3 LYS 21 lone 5 97 - 5 - HB2 GLU 14 - HD2 LYS 21 lone 5 97 - 5 - HB2 GLU 13 - HD3 LYS 21 lone 4 100 - 4 - HB2 GLU 13 - HD2 LYS 21 lone 4 100 - 4 - HG2 GLU 13 - HD3 LYS 21 lone 3 95 - 3 - HG2 GLU 13 - HD2 LYS 21 lone 3 95 - 3 - HB3 GLU 14 - HD2 LYS 21 lone 3 71 - 4 - HB3 GLU 14 - HD3 LYS 21 lone 3 71 - 4 - HB3 HIS 4 - HD2 LYS 21 lone 1 100 - 1 - HB3 HIS 4 - HD3 LYS 21 lone 1 100 - 1 - HG3 PRO 43 - HD3 LYS 21 lone 1 68 - 1 - HG3 PRO 43 - HD2 LYS 21 lone 1 68 - 1 - Peak 491 from cnoeabs.peaks (1.79, 1.63, 29.40 ppm; 3.06 A): 2 out of 22 assignments used, quality = 0.98: * HB3 LYS 21 + HD2 LYS 21 OK 85 100 - 85 - 3.6=63, 2.9/472=6...(27) HB3 LYS 21 + HD3 LYS 21 OK 85 100 - 85 - 3.6=63, 2.9/472=6...(27) HB2 ARG 31 - HD3 LYS 21 OK 28 99 - 28 - 469/3.0=3, 446/3.6=2...(13) HB2 ARG 31 - HD2 LYS 21 OK 28 99 - 28 - 469/3.0=3, 446/3.6=2...(13) HB3 ARG 31 - HD2 LYS 21 OK 28 99 - 28 - 469/3.0=3, 446/3.6=2...(13) HB3 ARG 31 - HD3 LYS 21 OK 28 99 - 28 - 469/3.0=3, 446/3.6=2...(13) HB2 ARG 66 - HD3 LYS 21 OK 22 99 - 23 - 469/3.0=2, 2216=2...(9) HB2 ARG 66 - HD2 LYS 21 OK 22 99 - 23 - 469/3.0=2, 2216=2...(9) QE MET 76 - HD3 LYS 21 OK 11 99 - 11 - 3.4/2551=1 QE MET 76 - HD2 LYS 21 OK 11 99 - 11 - 3.4/2551=1 HB2 LYS 84 - HD3 LYS 21 poor 9 81 - 12 - 3.0/7452=1 HB2 LYS 84 - HD2 LYS 21 poor 9 81 - 12 - 3.0/7452=1 HG3 ARG 25 - HD3 LYS 21 lone 9 100 - 9 - 446/3.6=1, 7549/5.1=1, 469/3.0=1 HG3 ARG 25 - HD2 LYS 21 lone 9 100 - 9 - 446/3.6=1, 7549/5.1=1, 469/3.0=1 HG2 ARG 25 - HD2 LYS 21 lone 8 99 - 9 - 446/3.6=1, 7549/5.1=1, 469/3.0=1 HG2 ARG 25 - HD3 LYS 21 lone 8 99 - 9 - 446/3.6=1, 7549/5.1=1, 469/3.0=1 HG2 ARG 63 - HD2 LYS 21 lone 6 73 - 8 - HG2 ARG 63 - HD3 LYS 21 lone 6 73 - 8 - HG2 PRO 11 - HD2 LYS 21 lone 3 96 - 3 - HG2 PRO 11 - HD3 LYS 21 lone 3 96 - 3 - HB3 GLU 49 - HD2 LYS 21 lone 3 93 - 3 - HB3 GLU 49 - HD3 LYS 21 lone 3 93 - 3 - Peak 492 from cnoeabs.peaks (1.25, 1.63, 29.40 ppm; 3.17 A): 2 out of 6 assignments used, quality = 1.00: HG2 LYS 21 + HD3 LYS 21 OK 100 100 - 100 - 3.0=100 * HG2 LYS 21 + HD2 LYS 21 OK 100 100 - 100 - 3.0=100 HG2 LYS 37 - HD3 LYS 21 OK 30 63 - 49 - 481/3.0=4, 459/3.6=4...(24) HG2 LYS 37 - HD2 LYS 21 OK 30 63 - 49 - 481/3.0=4, 459/3.6=4...(24) QG2 THR 70 - HD3 LYS 21 OK 17 96 - 17 - 459/3.6=3, 447/3.6=3...(7) QG2 THR 70 - HD2 LYS 21 OK 17 96 - 17 - 459/3.6=3, 447/3.6=3...(7) Peak 493 from cnoeabs.peaks (1.59, 1.63, 29.40 ppm; 2.40 A): 4 out of 16 assignments used, quality = 0.95: * HG3 LYS 21 + HD2 LYS 21 OK 69 100 - 69 - 3.0=53, 1.8/473=6...(18) HG3 LYS 21 + HD3 LYS 21 OK 69 100 - 69 - 3.0=53, 1.8/473=6...(18) HD2 LYS 37 + HD3 LYS 21 OK 30 100 - 30 - 471/3.0=3, 526/3.0=2...(9) HD2 LYS 37 + HD2 LYS 21 OK 30 100 - 30 - 471/3.0=3, 526/3.0=2...(9) HD3 LYS 37 - HD3 LYS 21 OK 23 85 - 27 - 471/3.0=2, 526/3.0=2...(11) HD3 LYS 37 - HD2 LYS 21 OK 23 85 - 27 - 471/3.0=2, 526/3.0=2...(11) HG12 ILE 38 - HD3 LYS 21 OK 19 65 - 29 - 1.8/1322=2, 2.1/1330=2...(18) HG12 ILE 38 - HD2 LYS 21 OK 19 65 - 29 - 1.8/1322=2, 2.1/1330=2...(18) HB3 LEU 35 - HD3 LYS 21 OK 18 97 - 18 - 471/3.0=2, ~7785=2...(7) HB3 LEU 35 - HD2 LYS 21 OK 18 97 - 18 - 471/3.0=2, ~7785=2...(7) HG LEU 20 - HD2 LYS 21 OK 15 60 - 25 - ~7462=2, 2.1/424=2...(9) HG LEU 20 - HD3 LYS 21 OK 15 60 - 25 - ~7462=2, 2.1/424=2...(9) HG3 ARG 31 - HD2 LYS 21 poor 7 63 - 11 - 1.8/957=2 HG3 ARG 31 - HD3 LYS 21 poor 7 63 - 11 - 1.8/957=2 HB3 LEU 29 - HD2 LYS 21 lone 4 100 - 4 - HB3 LEU 29 - HD3 LYS 21 lone 4 100 - 4 - Peak 494 from cnoeabs.peaks (1.63, 1.63, 29.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 21 + HD3 LYS 21 OK 100 100 - 100 * HD2 LYS 21 + HD2 LYS 21 OK 100 100 - 100 Peak 495 from cnoeabs.peaks (1.63, 1.63, 29.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 21 + HD3 LYS 21 OK 100 100 - 100 HD2 LYS 21 + HD2 LYS 21 OK 100 100 - 100 Reference assignment not found: HD3 LYS 21 - HD2 LYS 21 Peak 496 from cnoeabs.peaks (2.91, 1.63, 29.40 ppm; 3.74 A): 4 out of 16 assignments used, quality = 1.00: HE2 LYS 21 + HD3 LYS 21 OK 100 100 - 100 - 3.0=100 * HE2 LYS 21 + HD2 LYS 21 OK 100 100 - 100 - 3.0=100 HE3 LYS 37 + HD3 LYS 21 OK 53 98 - 54 - 529/3.0=6, 474/3.0=5...(28) HE3 LYS 37 + HD2 LYS 21 OK 53 98 - 54 - 529/3.0=6, 474/3.0=5...(28) HE3 LYS 80 - HD3 LYS 21 OK 23 100 - 23 - 529/3.0=3, 474/3.0=3...(10) HE3 LYS 80 - HD2 LYS 21 OK 23 100 - 23 - 529/3.0=3, 474/3.0=3...(10) HE2 LYS 80 - HD2 LYS 21 OK 23 99 - 23 - 529/3.0=3, 474/3.0=3...(10) HE2 LYS 80 - HD3 LYS 21 OK 23 99 - 23 - 529/3.0=3, 474/3.0=3...(10) HB3 ASP 73 - HD3 LYS 21 poor 9 85 - 10 - 529/3.0=1, 474/3.0=1 HB3 ASP 73 - HD2 LYS 21 poor 9 85 - 10 - 529/3.0=1, 474/3.0=1 HB2 CYS 54 - HD2 LYS 21 lone 6 100 - 6 - HB2 CYS 54 - HD3 LYS 21 lone 6 100 - 6 - HB2 HIS 68 - HD3 LYS 21 lone 5 78 - 7 - 4.0/8595=1 HB2 HIS 68 - HD2 LYS 21 lone 5 78 - 7 - 4.0/8595=1 HB3 HIS 68 - HD3 LYS 21 lone 5 76 - 6 - 4.0/8595=1 HB3 HIS 68 - HD2 LYS 21 lone 5 76 - 6 - 4.0/8595=1 Peak 497 from cnoeabs.peaks (2.76, 1.63, 29.40 ppm; 3.87 A): 2 out of 6 assignments used, quality = 1.00: HE3 LYS 21 + HD3 LYS 21 OK 100 100 - 100 - 3.0=100 * HE3 LYS 21 + HD2 LYS 21 OK 100 100 - 100 - 3.0=100 HB2 PHE 74 - HD2 LYS 21 OK 31 100 - 31 - 8948/3.0=5, 475/3.0=5...(13) HB2 PHE 74 - HD3 LYS 21 OK 31 100 - 31 - 8948/3.0=5, 475/3.0=5...(13) HB3 ASN 28 - HD2 LYS 21 OK 11 97 - 11 - 475/3.0=2, 519/3.0=1...(4) HB3 ASN 28 - HD3 LYS 21 OK 11 97 - 11 - 475/3.0=2, 519/3.0=1...(4) Peak 499 from cnoeabs.peaks (8.69, 1.63, 29.40 ppm; 4.25 A): 2 out of 6 assignments used, quality = 0.98: * H LYS 21 + HD3 LYS 21 OK 86 100 - 86 - 6.1=34, 6188/3.0=17...(24) H LYS 21 + HD2 LYS 21 OK 86 100 - 86 - 6.1=34, 6188/3.0=17...(24) H MET 76 - HD2 LYS 21 OK 39 90 - 43 - 466/3.0=7, 455/3.6=7...(12) H MET 76 - HD3 LYS 21 OK 39 90 - 43 - 466/3.0=7, 455/3.6=7...(12) H GLY 32 - HD2 LYS 21 OK 36 99 - 36 - 466/3.0=7, 455/3.6=6...(11) H GLY 32 - HD3 LYS 21 OK 36 99 - 36 - 466/3.0=7, 455/3.6=6...(11) Peak 500 from cnoeabs.peaks (3.62, 1.63, 29.40 ppm; 4.26 A): 6 out of 10 assignments used, quality = 1.00: * HA LYS 21 + HD3 LYS 21 OK 93 100 - 93 - 5.1=57, 432/3.0=24...(28) HA LYS 21 + HD2 LYS 21 OK 93 100 - 93 - 5.1=57, 432/3.0=24...(28) HA ILE 38 + HD2 LYS 21 OK 65 100 - 65 - 467/3.0=9, 444/3.6=7...(27) HA ILE 38 + HD3 LYS 21 OK 65 100 - 65 - 467/3.0=9, 444/3.6=7...(27) HA ILE 22 + HD2 LYS 21 OK 45 97 - 47 - 467/3.0=8, 456/3.6=8...(10) HA ILE 22 + HD3 LYS 21 OK 45 97 - 47 - 467/3.0=8, 456/3.6=8...(10) HA2 GLY 44 - HD3 LYS 21 lone 5 85 - 6 - 456/3.6=1 HA2 GLY 44 - HD2 LYS 21 lone 5 85 - 6 - 456/3.6=1 HA2 GLY 47 - HD3 LYS 21 lone 5 68 - 7 - HA2 GLY 47 - HD2 LYS 21 lone 5 68 - 7 - Peak 501 from cnoeabs.peaks (1.98, 1.63, 29.40 ppm; 3.54 A): 4 out of 28 assignments used, quality = 1.00: HB2 LYS 21 + HD2 LYS 21 OK 99 100 - 99 - 3.6=97, 1.8/491=8...(28) * HB2 LYS 21 + HD3 LYS 21 OK 99 100 - 99 - 3.6=97, 1.8/491=8...(28) HB2 LEU 20 + HD2 LYS 21 OK 55 92 - 60 - ~7462=5, 468/3.0=5...(30) HB2 LEU 20 + HD3 LYS 21 OK 55 92 - 60 - ~7462=5, 468/3.0=5...(30) HB ILE 19 - HD3 LYS 21 OK 21 100 - 22 - 468/3.0=2, 457/3.6=2...(8) HB ILE 19 - HD2 LYS 21 OK 21 100 - 22 - 468/3.0=2, 457/3.6=2...(8) HG12 ILE 19 - HD3 LYS 21 OK 19 100 - 20 - 468/3.0=2, 457/3.6=2...(5) HG12 ILE 19 - HD2 LYS 21 OK 19 100 - 20 - 468/3.0=2, 457/3.6=2...(5) HB2 ARG 63 - HD3 LYS 21 OK 14 100 - 14 - 457/3.6=2, 468/3.0=2, ~468=1 HB2 ARG 63 - HD2 LYS 21 OK 14 100 - 14 - 457/3.6=2, 468/3.0=2, ~468=1 HB3 ARG 63 - HD2 LYS 21 OK 14 100 - 14 - 457/3.6=2, 468/3.0=2, ~468=1 HB3 ARG 63 - HD3 LYS 21 OK 14 100 - 14 - 457/3.6=2, 468/3.0=2, ~468=1 HB2 GLU 75 - HD2 LYS 21 OK 13 98 - 13 - 4.1/488=2, 468/3.0=2...(4) HB2 GLU 75 - HD3 LYS 21 OK 13 98 - 13 - 4.1/488=2, 468/3.0=2...(4) HG2 GLU 75 - HD3 LYS 21 poor 9 89 - 11 - 5.0/499=2, 468/3.0=1 HG2 GLU 75 - HD2 LYS 21 poor 9 89 - 11 - 5.0/499=2, 468/3.0=1 HB2 GLU 14 - HD3 LYS 21 lone 5 97 - 5 - HB2 GLU 14 - HD2 LYS 21 lone 5 97 - 5 - HB2 GLU 13 - HD3 LYS 21 lone 4 100 - 4 - HB2 GLU 13 - HD2 LYS 21 lone 4 100 - 4 - HG2 GLU 13 - HD3 LYS 21 lone 3 95 - 3 - HG2 GLU 13 - HD2 LYS 21 lone 3 95 - 3 - HB3 GLU 14 - HD2 LYS 21 lone 3 71 - 4 - HB3 GLU 14 - HD3 LYS 21 lone 3 71 - 4 - HB3 HIS 4 - HD2 LYS 21 lone 1 100 - 1 - HB3 HIS 4 - HD3 LYS 21 lone 1 100 - 1 - HG3 PRO 43 - HD3 LYS 21 lone 1 68 - 1 - HG3 PRO 43 - HD2 LYS 21 lone 1 68 - 1 - Peak 502 from cnoeabs.peaks (1.79, 1.63, 29.40 ppm; 3.06 A): 2 out of 22 assignments used, quality = 0.98: HB3 LYS 21 + HD2 LYS 21 OK 85 100 - 85 - 3.6=63, 2.9/472=6...(27) * HB3 LYS 21 + HD3 LYS 21 OK 85 100 - 85 - 3.6=63, 2.9/472=6...(27) HB2 ARG 31 - HD3 LYS 21 OK 28 99 - 28 - 469/3.0=3, 446/3.6=2...(13) HB2 ARG 31 - HD2 LYS 21 OK 28 99 - 28 - 469/3.0=3, 446/3.6=2...(13) HB3 ARG 31 - HD2 LYS 21 OK 28 99 - 28 - 469/3.0=3, 446/3.6=2...(13) HB3 ARG 31 - HD3 LYS 21 OK 28 99 - 28 - 469/3.0=3, 446/3.6=2...(13) HB2 ARG 66 - HD3 LYS 21 OK 22 99 - 23 - 469/3.0=2, 2216=2...(9) HB2 ARG 66 - HD2 LYS 21 OK 22 99 - 23 - 469/3.0=2, 2216=2...(9) QE MET 76 - HD3 LYS 21 OK 11 99 - 11 - 3.4/2551=1 QE MET 76 - HD2 LYS 21 OK 11 99 - 11 - 3.4/2551=1 HB2 LYS 84 - HD3 LYS 21 poor 9 81 - 12 - 3.0/7452=1 HB2 LYS 84 - HD2 LYS 21 poor 9 81 - 12 - 3.0/7452=1 HG3 ARG 25 - HD3 LYS 21 lone 9 100 - 9 - 446/3.6=1, 7549/5.1=1, 469/3.0=1 HG3 ARG 25 - HD2 LYS 21 lone 9 100 - 9 - 446/3.6=1, 7549/5.1=1, 469/3.0=1 HG2 ARG 25 - HD2 LYS 21 lone 8 99 - 9 - 446/3.6=1, 7549/5.1=1, 469/3.0=1 HG2 ARG 25 - HD3 LYS 21 lone 8 99 - 9 - 446/3.6=1, 7549/5.1=1, 469/3.0=1 HG2 ARG 63 - HD2 LYS 21 lone 6 73 - 8 - HG2 ARG 63 - HD3 LYS 21 lone 6 73 - 8 - HG2 PRO 11 - HD2 LYS 21 lone 3 96 - 3 - HG2 PRO 11 - HD3 LYS 21 lone 3 96 - 3 - HB3 GLU 49 - HD2 LYS 21 lone 3 93 - 3 - HB3 GLU 49 - HD3 LYS 21 lone 3 93 - 3 - Peak 503 from cnoeabs.peaks (1.25, 1.63, 29.40 ppm; 3.17 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 21 + HD3 LYS 21 OK 100 100 - 100 - 3.0=100 HG2 LYS 21 + HD2 LYS 21 OK 100 100 - 100 - 3.0=100 HG2 LYS 37 - HD3 LYS 21 OK 30 63 - 49 - 481/3.0=4, 459/3.6=4...(24) HG2 LYS 37 - HD2 LYS 21 OK 30 63 - 49 - 481/3.0=4, 459/3.6=4...(24) QG2 THR 70 - HD3 LYS 21 OK 17 96 - 17 - 459/3.6=3, 447/3.6=3...(7) QG2 THR 70 - HD2 LYS 21 OK 17 96 - 17 - 459/3.6=3, 447/3.6=3...(7) Peak 504 from cnoeabs.peaks (1.59, 1.63, 29.40 ppm; 2.40 A): 4 out of 16 assignments used, quality = 0.95: HG3 LYS 21 + HD2 LYS 21 OK 69 100 - 69 - 3.0=53, 1.8/473=6...(18) * HG3 LYS 21 + HD3 LYS 21 OK 69 100 - 69 - 3.0=53, 1.8/473=6...(18) HD2 LYS 37 + HD3 LYS 21 OK 30 100 - 30 - 471/3.0=3, 526/3.0=2...(9) HD2 LYS 37 + HD2 LYS 21 OK 30 100 - 30 - 471/3.0=3, 526/3.0=2...(9) HD3 LYS 37 - HD3 LYS 21 OK 23 85 - 27 - 471/3.0=2, 526/3.0=2...(11) HD3 LYS 37 - HD2 LYS 21 OK 23 85 - 27 - 471/3.0=2, 526/3.0=2...(11) HG12 ILE 38 - HD3 LYS 21 OK 19 65 - 29 - 1.8/1322=2, 2.1/1330=2...(18) HG12 ILE 38 - HD2 LYS 21 OK 19 65 - 29 - 1.8/1322=2, 2.1/1330=2...(18) HB3 LEU 35 - HD3 LYS 21 OK 18 97 - 18 - 471/3.0=2, ~7785=2...(7) HB3 LEU 35 - HD2 LYS 21 OK 18 97 - 18 - 471/3.0=2, ~7785=2...(7) HG LEU 20 - HD2 LYS 21 OK 15 60 - 25 - ~7462=2, 2.1/424=2...(9) HG LEU 20 - HD3 LYS 21 OK 15 60 - 25 - ~7462=2, 2.1/424=2...(9) HG3 ARG 31 - HD2 LYS 21 poor 7 63 - 11 - 1.8/957=2 HG3 ARG 31 - HD3 LYS 21 poor 7 63 - 11 - 1.8/957=2 HB3 LEU 29 - HD2 LYS 21 lone 4 100 - 4 - HB3 LEU 29 - HD3 LYS 21 lone 4 100 - 4 - Peak 505 from cnoeabs.peaks (1.63, 1.63, 29.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 21 + HD3 LYS 21 OK 100 100 - 100 HD2 LYS 21 + HD2 LYS 21 OK 100 100 - 100 Reference assignment not found: HD2 LYS 21 - HD3 LYS 21 Peak 506 from cnoeabs.peaks (1.63, 1.63, 29.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 21 + HD3 LYS 21 OK 100 100 - 100 HD2 LYS 21 + HD2 LYS 21 OK 100 100 - 100 Peak 507 from cnoeabs.peaks (2.91, 1.63, 29.40 ppm; 3.74 A): 4 out of 16 assignments used, quality = 1.00: * HE2 LYS 21 + HD3 LYS 21 OK 100 100 - 100 - 3.0=100 HE2 LYS 21 + HD2 LYS 21 OK 100 100 - 100 - 3.0=100 HE3 LYS 37 + HD3 LYS 21 OK 53 98 - 54 - 529/3.0=6, 474/3.0=5...(28) HE3 LYS 37 + HD2 LYS 21 OK 53 98 - 54 - 529/3.0=6, 474/3.0=5...(28) HE3 LYS 80 - HD3 LYS 21 OK 23 100 - 23 - 529/3.0=3, 474/3.0=3...(10) HE3 LYS 80 - HD2 LYS 21 OK 23 100 - 23 - 529/3.0=3, 474/3.0=3...(10) HE2 LYS 80 - HD2 LYS 21 OK 23 99 - 23 - 529/3.0=3, 474/3.0=3...(10) HE2 LYS 80 - HD3 LYS 21 OK 23 99 - 23 - 529/3.0=3, 474/3.0=3...(10) HB3 ASP 73 - HD3 LYS 21 poor 9 85 - 10 - 529/3.0=1, 474/3.0=1 HB3 ASP 73 - HD2 LYS 21 poor 9 85 - 10 - 529/3.0=1, 474/3.0=1 HB2 CYS 54 - HD2 LYS 21 lone 6 100 - 6 - HB2 CYS 54 - HD3 LYS 21 lone 6 100 - 6 - HB2 HIS 68 - HD3 LYS 21 lone 5 78 - 7 - 4.0/8595=1 HB2 HIS 68 - HD2 LYS 21 lone 5 78 - 7 - 4.0/8595=1 HB3 HIS 68 - HD3 LYS 21 lone 5 76 - 6 - 4.0/8595=1 HB3 HIS 68 - HD2 LYS 21 lone 5 76 - 6 - 4.0/8595=1 Peak 508 from cnoeabs.peaks (2.76, 1.63, 29.40 ppm; 3.87 A): 2 out of 6 assignments used, quality = 1.00: * HE3 LYS 21 + HD3 LYS 21 OK 100 100 - 100 - 3.0=100 HE3 LYS 21 + HD2 LYS 21 OK 100 100 - 100 - 3.0=100 HB2 PHE 74 - HD2 LYS 21 OK 31 100 - 31 - 8948/3.0=5, 475/3.0=5...(13) HB2 PHE 74 - HD3 LYS 21 OK 31 100 - 31 - 8948/3.0=5, 475/3.0=5...(13) HB3 ASN 28 - HD2 LYS 21 OK 11 97 - 11 - 475/3.0=2, 519/3.0=1...(4) HB3 ASN 28 - HD3 LYS 21 OK 11 97 - 11 - 475/3.0=2, 519/3.0=1...(4) Peak 512 from cnoeabs.peaks (1.98, 2.91, 41.52 ppm; 4.91 A): 3 out of 56 assignments used, quality = 1.00: * HB2 LYS 21 + HE2 LYS 21 OK 100 100 - 100 - 4.8=100 HB2 LEU 20 + HE2 LYS 21 OK 58 92 - 63 - ~7473=11, 3.1/7470=8...(26) HB2 LYS 21 + HE3 LYS 37 OK 46 69 - 68 - 2.9/474=9, 447/3.9=8...(25) HB2 LEU 20 - HE3 LYS 37 OK 33 58 - 58 - ~1265=11, 390/3.9=9...(18) HB ILE 19 - HE2 LYS 21 OK 25 100 - 25 - 468/3.6=3, 523/1.8=3...(11) HG12 ILE 19 - HE2 LYS 21 OK 25 100 - 25 - 468/3.6=3, 523/1.8=3...(12) HB2 LYS 21 - HE3 LYS 80 OK 24 79 - 30 - 2.9/474=5, 1.8/463=3...(13) HB2 LYS 21 - HE2 LYS 80 OK 23 78 - 30 - 2.9/474=4, 1.8/463=3...(12) HB2 ARG 63 - HE2 LYS 21 OK 19 100 - 19 - 468/3.6=3, 457/4.8=3...(8) HB3 ARG 63 - HE2 LYS 21 OK 19 100 - 19 - 468/3.6=3, 457/4.8=3...(8) HB2 GLU 75 - HE2 LYS 21 OK 17 98 - 17 - 468/3.6=2, 523/1.8=2...(9) HG12 ILE 19 - HE3 LYS 37 OK 14 69 - 20 - 8775/1.8=6, ~7834=5...(6) HB ILE 19 - HE3 LYS 37 OK 14 69 - 20 - ~7834=4, ~8775=4...(7) HG2 GLU 75 - HE2 LYS 21 OK 13 89 - 14 - 523/1.8=2, 468/3.6=2...(6) HB2 LEU 20 - HE3 LYS 80 OK 11 67 - 16 - 3.1/7470=2, 390/3.8=2...(5) HB2 LEU 20 - HE2 LYS 80 OK 11 66 - 16 - 3.1/7470=2, 390/3.8=2...(4) HB2 ARG 63 - HE3 LYS 80 OK 11 78 - 13 - ~2042=2, 2052/3.0=2...(6) HB3 ARG 63 - HE3 LYS 80 OK 11 78 - 13 - ~2042=2, 2052/3.0=2...(6) HB2 ARG 63 - HE2 LYS 80 OK 11 77 - 13 - ~2042=2, 2052/3.0=2...(6) HB3 ARG 63 - HE2 LYS 80 OK 10 77 - 13 - ~2042=2, 2052/3.0=2...(6) HG2 GLU 13 - HE3 LYS 80 poor 8 70 - 12 - 7261/3.8=5 HG2 GLU 13 - HE2 LYS 80 poor 8 69 - 12 - 7261/3.8=5 HB2 GLU 14 - HE2 LYS 21 lone 8 97 - 8 - HB2 GLU 13 - HE3 LYS 80 lone 7 79 - 9 - 7262/3.8=2, 2052/3.0=1 HB2 GLU 13 - HE2 LYS 80 lone 7 77 - 9 - 7262/3.8=2, 2052/3.0=1 HB2 GLU 13 - HE2 LYS 21 lone 6 100 - 6 - HG2 GLU 13 - HE2 LYS 21 lone 6 95 - 6 - HG3 PRO 43 - HE3 LYS 80 poor 5 47 - 12 - ~2682=2, ~2693=2, 1527/5.2=1 HG3 PRO 43 - HE2 LYS 80 poor 5 46 - 11 - ~2682=2, ~2693=2, 1527/5.2=1 HB3 GLU 14 - HE2 LYS 21 lone 5 71 - 6 - HB2 GLU 75 - HE3 LYS 37 lone 4 64 - 6 - 8775/1.8=2 HG2 GLU 75 - HE3 LYS 37 lone 3 55 - 6 - 8771/6.5=2, ~8775=1 HG12 ILE 19 - HE3 LYS 80 lone 3 79 - 4 - HB3 HIS 4 - HE2 LYS 21 lone 3 100 - 3 - HG12 ILE 19 - HE2 LYS 80 lone 3 78 - 4 - HB ILE 19 - HE3 LYS 80 lone 3 79 - 4 - HB ILE 19 - HE2 LYS 80 lone 3 78 - 4 - HB2 ARG 63 - HE3 LYS 37 lone 3 68 - 4 - HB3 ARG 63 - HE3 LYS 37 lone 3 68 - 4 - HB2 GLU 75 - HE2 LYS 80 lone 2 73 - 3 - HB2 GLU 75 - HE3 LYS 80 lone 2 75 - 3 - HB2 GLU 14 - HE3 LYS 37 lone 2 64 - 3 - HG3 PRO 43 - HE2 LYS 21 lone 2 68 - 3 - HG2 GLU 75 - HE2 LYS 80 lone 2 63 - 3 - HG2 GLU 75 - HE3 LYS 80 lone 2 64 - 3 - HB2 GLU 13 - HE3 LYS 37 lone 2 68 - 2 - HB2 GLU 14 - HE3 LYS 80 lone 1 74 - 2 - HB2 GLU 14 - HE2 LYS 80 lone 1 72 - 2 - HG2 GLU 13 - HE3 LYS 37 lone 1 60 - 2 - HB3 HIS 4 - HE3 LYS 80 lone 1 78 - 2 - HB3 HIS 4 - HE2 LYS 80 lone 1 76 - 2 - HB3 GLU 14 - HE3 LYS 37 lone 1 41 - 3 - HB3 HIS 4 - HE3 LYS 37 lone 1 67 - 2 - HB3 GLU 14 - HE3 LYS 80 lone 1 49 - 2 - HB3 GLU 14 - HE2 LYS 80 lone 1 48 - 2 - HG3 PRO 43 - HE3 LYS 37 lone 1 39 - 2 - Peak 513 from cnoeabs.peaks (1.79, 2.91, 41.52 ppm; 4.82 A): 2 out of 44 assignments used, quality = 1.00: * HB3 LYS 21 + HE2 LYS 21 OK 100 100 - 100 - 4.8=100 HB3 LYS 21 + HE3 LYS 37 OK 46 69 - 67 - 2.9/474=9, 459/3.9=8...(26) HB3 ARG 31 - HE2 LYS 21 OK 38 99 - 39 - 469/3.6=5, 524/1.8=5...(18) HB2 ARG 31 - HE2 LYS 21 OK 38 99 - 39 - 469/3.6=5, 524/1.8=5...(18) HB2 ARG 66 - HE2 LYS 21 OK 29 99 - 29 - 469/3.6=4, 524/1.8=4...(13) QE MET 76 - HE2 LYS 21 OK 26 99 - 26 - ~8035=11, 524/1.8=3...(10) HB3 LYS 21 - HE3 LYS 80 OK 25 79 - 31 - 2.9/474=4, 463=3...(14) HB3 LYS 21 - HE2 LYS 80 OK 24 78 - 31 - 2.9/474=4, 463=3...(12) HG3 ARG 25 - HE2 LYS 21 OK 17 100 - 17 - 7549/6.3=3, 446/4.8=2...(6) HG2 ARG 25 - HE2 LYS 21 OK 17 99 - 17 - 7549/6.3=3, 446/4.8=2...(6) HB2 LYS 84 - HE3 LYS 80 OK 16 57 - 28 - ~2685=3, 2.9/2678=3...(12) HB2 LYS 84 - HE2 LYS 80 OK 15 56 - 28 - ~2685=3, ~2696=3...(12) HB2 LYS 84 - HE2 LYS 21 OK 15 81 - 18 - ~7454=2, 524/1.8=2...(9) QE MET 76 - HE3 LYS 80 OK 12 75 - 16 - 8797/5.2=6, 2565/5.8=4 QE MET 76 - HE2 LYS 80 OK 12 74 - 16 - 8797/5.2=6, 2565/5.8=4 HG2 PRO 11 - HE3 LYS 80 OK 11 71 - 16 - ~8940=6, ~2683=2...(4) HG2 PRO 11 - HE2 LYS 80 OK 11 70 - 16 - ~8940=6, ~2683=2...(4) HG3 ARG 25 - HE3 LYS 80 OK 11 78 - 14 - 7540/3.8=2, ~2693=1...(4) HG3 ARG 25 - HE2 LYS 80 OK 11 77 - 14 - 7540/3.8=2, ~2693=1...(4) HG2 ARG 25 - HE3 LYS 80 OK 11 77 - 14 - 7540/3.8=2, ~2693=1...(4) HG2 ARG 25 - HE2 LYS 80 OK 11 76 - 14 - 7540/3.8=2, ~2693=1...(4) HG2 ARG 63 - HE2 LYS 21 OK 11 73 - 14 - 469/3.6=2, 446/4.8=2...(5) HB3 ARG 31 - HE3 LYS 80 OK 10 75 - 13 - ~2692=1, ~2681=1...(4) HB2 ARG 31 - HE3 LYS 80 OK 10 75 - 13 - ~2692=1, ~2681=1...(4) HB2 ARG 31 - HE2 LYS 80 poor 10 74 - 13 - ~2692=1, ~2681=1...(4) HB3 ARG 31 - HE2 LYS 80 poor 10 74 - 13 - ~2692=1, ~2681=1...(4) HG2 PRO 11 - HE2 LYS 21 lone 7 96 - 7 - HG2 ARG 63 - HE3 LYS 80 poor 6 51 - 13 - 2071/3.0=2, ~2089=1, ~2687=1 HG2 ARG 63 - HE2 LYS 80 poor 6 50 - 13 - 2071/3.0=2, ~2089=1, ~2687=1 HB3 GLU 49 - HE2 LYS 21 lone 6 93 - 6 - HB2 ARG 66 - HE2 LYS 80 lone 5 76 - 6 - 8999/3.8=2 HB2 ARG 66 - HE3 LYS 80 lone 5 77 - 6 - 8999/3.8=2 HB3 GLU 49 - HE3 LYS 37 lone 4 59 - 7 - ~1261=2 HB3 GLU 49 - HE2 LYS 80 lone 4 67 - 6 - 8127/3.8=2 HB2 ARG 66 - HE3 LYS 37 lone 4 67 - 6 - HB3 GLU 49 - HE3 LYS 80 lone 3 69 - 5 - 8127/3.8=2 HB3 ARG 31 - HE3 LYS 37 lone 3 65 - 5 - HB2 ARG 31 - HE3 LYS 37 lone 3 65 - 5 - HB2 LYS 84 - HE3 LYS 37 lone 3 48 - 6 - QE MET 76 - HE3 LYS 37 lone 3 65 - 4 - HG3 ARG 25 - HE3 LYS 37 lone 2 68 - 3 - HG2 ARG 25 - HE3 LYS 37 lone 2 67 - 3 - HG2 ARG 63 - HE3 LYS 37 lone 2 43 - 4 - HG2 PRO 11 - HE3 LYS 37 lone 1 61 - 2 - Peak 514 from cnoeabs.peaks (1.25, 2.91, 41.52 ppm; 4.02 A): 1 out of 12 assignments used, quality = 1.00: * HG2 LYS 21 + HE2 LYS 21 OK 100 100 - 100 - 3.6=100 HG2 LYS 21 - HE3 LYS 37 OK 37 69 - 55 - 474=9, 471/3.0=6...(23) HG2 LYS 37 - HE3 LYS 37 OK 36 36 - 100 - 3.9=100 HG2 LYS 37 - HE2 LYS 21 OK 32 63 - 52 - 525/1.8=7, 1.8/1236=7...(19) HG2 LYS 21 - HE3 LYS 80 OK 22 79 - 28 - 474=5, 474/1.8=4...(12) QG2 THR 70 - HE2 LYS 21 OK 22 96 - 22 - 525/1.8=5, 459/4.8=3...(8) HG2 LYS 21 - HE2 LYS 80 OK 22 78 - 28 - 474=5, 474/1.8=4...(11) HG2 LYS 37 - HE3 LYS 80 OK 12 42 - 28 - 1.8/1236=4, ~1236=3...(11) HG2 LYS 37 - HE2 LYS 80 OK 12 42 - 28 - 1.8/1236=4, ~1236=3...(10) QG2 THR 70 - HE3 LYS 37 lone 4 61 - 6 - QG2 THR 70 - HE2 LYS 80 lone 4 70 - 5 - 4.0/8658=2 QG2 THR 70 - HE3 LYS 80 lone 3 71 - 4 - 4.0/8658=1 Peak 515 from cnoeabs.peaks (1.59, 2.91, 41.52 ppm; 3.29 A): 4 out of 32 assignments used, quality = 0.99: * HG3 LYS 21 + HE2 LYS 21 OK 84 100 - 84 - 3.6=76, 504/3.0=6...(15) HD2 LYS 37 + HE3 LYS 37 OK 68 68 - 100 - 3.0=100 HD3 LYS 37 + HE3 LYS 37 OK 52 52 - 100 - 3.0=100 HD2 LYS 37 + HE2 LYS 21 OK 47 100 - 47 - 526/1.8=5, 3.0/1269=5...(18) HD3 LYS 37 - HE2 LYS 21 OK 36 85 - 42 - 3.0/1269=5, 526/1.8=4...(17) HG3 LYS 21 - HE3 LYS 37 OK 31 69 - 45 - 1266/1.8=6, 1.8/474=5...(22) HB3 LEU 35 - HE2 LYS 21 OK 24 97 - 24 - 3.1/7471=3, 526/1.8=3...(11) HG12 ILE 38 - HE2 LYS 21 OK 24 65 - 36 - ~7903=5, ~7894=4...(17) HD2 LYS 37 - HE3 LYS 80 OK 18 78 - 23 - 3.0/1269=3, 1247=2...(12) HD2 LYS 37 - HE2 LYS 80 OK 18 77 - 23 - 3.0/1269=3, 1247=2...(12) HG LEU 20 - HE2 LYS 21 OK 18 60 - 30 - ~7473=6, 2.1/7470=4...(12) HG3 LYS 21 - HE3 LYS 80 OK 14 79 - 17 - 1.8/474=2, ~474=2...(9) HD3 LYS 37 - HE3 LYS 80 OK 14 60 - 23 - 3.0/1269=3, 3.0/1236=2...(12) HG3 LYS 21 - HE2 LYS 80 OK 14 78 - 17 - 1.8/474=2, ~474=2...(9) HD3 LYS 37 - HE2 LYS 80 OK 13 59 - 23 - 3.0/1269=3, 3.0/1236=2...(12) HB3 LEU 35 - HE3 LYS 37 OK 11 64 - 17 - 1266/1.8=2, 1233/3.9=2...(6) HG LEU 20 - HE3 LYS 37 poor 9 34 - 27 - ~1265=4, ~8970=2...(12) HB3 LEU 29 - HE3 LYS 37 poor 7 68 - 11 - 4.6/7669=1, 1266/1.8=1...(4) HG3 ARG 31 - HE2 LYS 21 poor 7 63 - 11 - ~524=1, 526/1.8=1 HB3 LEU 29 - HE2 LYS 21 lone 7 100 - 7 - 526/1.8=1 HB3 LEU 35 - HE3 LYS 80 lone 7 74 - 9 - 1087/3.8=1 HB3 LEU 35 - HE2 LYS 80 lone 7 72 - 9 - 1087/3.8=1 HG12 ILE 38 - HE3 LYS 37 poor 4 38 - 11 - 2.1/7471=1 HG LEU 20 - HE3 LYS 80 lone 3 40 - 6 - HG LEU 20 - HE2 LYS 80 lone 3 40 - 6 - HG3 ARG 31 - HE3 LYS 80 lone 2 42 - 3 - HG3 ARG 31 - HE2 LYS 80 lone 2 42 - 3 - HB3 LEU 29 - HE2 LYS 80 lone 1 77 - 2 - HB3 LEU 29 - HE3 LYS 80 lone 1 79 - 1 - HG12 ILE 38 - HE2 LYS 80 lone 1 44 - 2 - HG12 ILE 38 - HE3 LYS 80 lone 1 45 - 2 - HG3 ARG 31 - HE3 LYS 37 lone 1 36 - 2 - Peak 516 from cnoeabs.peaks (1.63, 2.91, 41.52 ppm; 3.33 A): 3 out of 44 assignments used, quality = 1.00: * HD2 LYS 21 + HE2 LYS 21 OK 100 100 - 100 - 3.0=100 HD3 LYS 21 + HE2 LYS 21 OK 100 100 - 100 - 3.0=100 HD3 LYS 37 + HE3 LYS 37 OK 56 56 - 100 - 3.0=100 HD3 LYS 37 - HE2 LYS 21 OK 36 90 - 40 - 3.0/1269=5, 1.8/1247=4...(16) HG12 ILE 38 - HE2 LYS 21 OK 36 99 - 37 - ~7903=5, ~7894=4...(15) HD3 LYS 21 - HE3 LYS 37 OK 32 69 - 47 - 3.0/529=5, 3.0/474=4...(22) HD2 LYS 21 - HE3 LYS 37 OK 32 69 - 47 - 3.0/529=5, 3.0/474=4...(22) HG LEU 20 - HE2 LYS 21 OK 31 99 - 31 - ~7473=6, 2.1/7470=4...(13) HG LEU 20 - HE3 LYS 37 OK 19 67 - 29 - ~1265=4, ~8970=3...(14) HD3 LYS 21 - HE3 LYS 80 OK 16 79 - 20 - 3.0/529=2, 3.0/474=2...(11) HD2 LYS 21 - HE3 LYS 80 OK 16 79 - 20 - 3.0/529=2, 3.0/474=2...(11) HD2 LYS 21 - HE2 LYS 80 OK 16 78 - 20 - 3.0/529=2, 3.0/474=2...(11) HD3 LYS 21 - HE2 LYS 80 OK 16 78 - 20 - 3.0/529=2, 3.0/474=2...(11) HD3 LYS 37 - HE3 LYS 80 OK 16 66 - 24 - 3.0/1269=3, 3.0/1236=2...(13) HD3 LYS 37 - HE2 LYS 80 OK 15 64 - 24 - 3.0/1269=3, 3.0/1236=2...(12) HB3 MET 76 - HE2 LYS 21 OK 15 100 - 15 - ~8035=5, 528/1.8=1, 2546/4.8=1 HG2 ARG 66 - HE2 LYS 21 OK 14 100 - 14 - 472/3.6=1, 528/1.8=1, 462/4.8=1 HG3 ARG 66 - HE2 LYS 21 OK 14 100 - 14 - 473/3.6=1, 527/1.8=1, 461/4.8=1 HG3 ARG 31 - HE2 LYS 21 OK 13 99 - 13 - 527/1.8=1, ~524=1, 473/3.6=1 HB3 MET 76 - HE3 LYS 80 OK 10 79 - 13 - 2542/3.0=2, ~2692=2...(6) HB3 MET 76 - HE2 LYS 80 OK 10 78 - 13 - 2542/3.0=2, ~2692=2...(6) HG LEU 62 - HE2 LYS 21 lone 9 100 - 9 - ~7472=2, 2.1/7469=1 HG12 ILE 38 - HE3 LYS 37 poor 8 65 - 12 - 407/3.9=1, 1223/3.9=1 HB2 LYS 51 - HE2 LYS 21 lone 7 99 - 7 - HG LEU 20 - HE3 LYS 80 lone 5 77 - 7 - HG LEU 20 - HE2 LYS 80 lone 5 76 - 7 - HG LEU 62 - HE3 LYS 37 lone 5 68 - 7 - ~7834=1 HB2 LYS 51 - HE3 LYS 37 lone 4 65 - 6 - 3.0/1662=1 HG LEU 62 - HE2 LYS 80 lone 3 77 - 4 - HG LEU 62 - HE3 LYS 80 lone 3 78 - 4 - HG3 ARG 31 - HE3 LYS 80 lone 3 76 - 4 - HG3 ARG 31 - HE2 LYS 80 lone 3 75 - 4 - HG2 ARG 66 - HE3 LYS 37 lone 2 69 - 3 - HG3 ARG 66 - HE3 LYS 37 lone 2 68 - 3 - HB3 MET 76 - HE3 LYS 37 lone 2 69 - 3 - HG2 ARG 66 - HE2 LYS 80 lone 2 78 - 2 - HG3 ARG 66 - HE2 LYS 80 lone 2 77 - 2 - HG2 ARG 66 - HE3 LYS 80 lone 2 79 - 2 - HG3 ARG 66 - HE3 LYS 80 lone 2 79 - 2 - HG12 ILE 38 - HE2 LYS 80 lone 2 74 - 2 - HG12 ILE 38 - HE3 LYS 80 lone 2 75 - 2 - HG3 ARG 31 - HE3 LYS 37 lone 1 66 - 2 - HB2 LYS 51 - HE2 LYS 80 lone 1 74 - 2 - HB2 LYS 51 - HE3 LYS 80 lone 1 75 - 2 - Peak 517 from cnoeabs.peaks (1.63, 2.91, 41.52 ppm; 3.33 A): 3 out of 44 assignments used, quality = 1.00: HD2 LYS 21 + HE2 LYS 21 OK 100 100 - 100 - 3.0=100 * HD3 LYS 21 + HE2 LYS 21 OK 100 100 - 100 - 3.0=100 HD3 LYS 37 + HE3 LYS 37 OK 56 56 - 100 - 3.0=100 HD3 LYS 37 - HE2 LYS 21 OK 36 90 - 40 - 3.0/1269=5, 1.8/1247=4...(16) HG12 ILE 38 - HE2 LYS 21 OK 36 99 - 37 - ~7903=5, ~7894=4...(15) HD3 LYS 21 - HE3 LYS 37 OK 32 69 - 47 - 3.0/529=5, 3.0/474=4...(22) HD2 LYS 21 - HE3 LYS 37 OK 32 69 - 47 - 3.0/529=5, 3.0/474=4...(22) HG LEU 20 - HE2 LYS 21 OK 31 99 - 31 - ~7473=6, 2.1/7470=4...(13) HG LEU 20 - HE3 LYS 37 OK 19 67 - 29 - ~1265=4, ~8970=3...(14) HD3 LYS 21 - HE3 LYS 80 OK 16 79 - 20 - 3.0/529=2, 3.0/474=2...(11) HD2 LYS 21 - HE3 LYS 80 OK 16 79 - 20 - 3.0/529=2, 3.0/474=2...(11) HD2 LYS 21 - HE2 LYS 80 OK 16 78 - 20 - 3.0/529=2, 3.0/474=2...(11) HD3 LYS 21 - HE2 LYS 80 OK 16 78 - 20 - 3.0/529=2, 3.0/474=2...(11) HD3 LYS 37 - HE3 LYS 80 OK 16 66 - 24 - 3.0/1269=3, 3.0/1236=2...(13) HD3 LYS 37 - HE2 LYS 80 OK 15 64 - 24 - 3.0/1269=3, 3.0/1236=2...(12) HB3 MET 76 - HE2 LYS 21 OK 15 100 - 15 - ~8035=5, 528/1.8=1, 2546/4.8=1 HG2 ARG 66 - HE2 LYS 21 OK 14 100 - 14 - 472/3.6=1, 528/1.8=1, 462/4.8=1 HG3 ARG 66 - HE2 LYS 21 OK 14 100 - 14 - 473/3.6=1, 527/1.8=1, 461/4.8=1 HG3 ARG 31 - HE2 LYS 21 OK 13 99 - 13 - 527/1.8=1, ~524=1, 473/3.6=1 HB3 MET 76 - HE3 LYS 80 OK 10 79 - 13 - 2542/3.0=2, ~2692=2...(6) HB3 MET 76 - HE2 LYS 80 OK 10 78 - 13 - 2542/3.0=2, ~2692=2...(6) HG LEU 62 - HE2 LYS 21 lone 9 100 - 9 - ~7472=2, 2.1/7469=1 HG12 ILE 38 - HE3 LYS 37 poor 8 65 - 12 - 407/3.9=1, 1223/3.9=1 HB2 LYS 51 - HE2 LYS 21 lone 7 99 - 7 - HG LEU 20 - HE3 LYS 80 lone 5 77 - 7 - HG LEU 20 - HE2 LYS 80 lone 5 76 - 7 - HG LEU 62 - HE3 LYS 37 lone 5 68 - 7 - ~7834=1 HB2 LYS 51 - HE3 LYS 37 lone 4 65 - 6 - 3.0/1662=1 HG LEU 62 - HE2 LYS 80 lone 3 77 - 4 - HG LEU 62 - HE3 LYS 80 lone 3 78 - 4 - HG3 ARG 31 - HE3 LYS 80 lone 3 76 - 4 - HG3 ARG 31 - HE2 LYS 80 lone 3 75 - 4 - HG2 ARG 66 - HE3 LYS 37 lone 2 69 - 3 - HG3 ARG 66 - HE3 LYS 37 lone 2 68 - 3 - HB3 MET 76 - HE3 LYS 37 lone 2 69 - 3 - HG2 ARG 66 - HE2 LYS 80 lone 2 78 - 2 - HG3 ARG 66 - HE2 LYS 80 lone 2 77 - 2 - HG2 ARG 66 - HE3 LYS 80 lone 2 79 - 2 - HG3 ARG 66 - HE3 LYS 80 lone 2 79 - 2 - HG12 ILE 38 - HE2 LYS 80 lone 2 74 - 2 - HG12 ILE 38 - HE3 LYS 80 lone 2 75 - 2 - HG3 ARG 31 - HE3 LYS 37 lone 1 66 - 2 - HB2 LYS 51 - HE2 LYS 80 lone 1 74 - 2 - HB2 LYS 51 - HE3 LYS 80 lone 1 75 - 2 - Peak 518 from cnoeabs.peaks (2.91, 2.91, 41.52 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 21 + HE2 LYS 21 OK 100 100 - 100 HE3 LYS 80 + HE3 LYS 80 OK 78 78 - 100 HE2 LYS 80 + HE2 LYS 80 OK 75 75 - 100 HE3 LYS 37 + HE3 LYS 37 OK 64 64 - 100 Peak 519 from cnoeabs.peaks (2.76, 2.91, 41.52 ppm; 2.71 A): 1 out of 12 assignments used, quality = 1.00: * HE3 LYS 21 + HE2 LYS 21 OK 100 100 - 100 - 1.8=100 HE3 LYS 21 - HE3 LYS 37 OK 20 69 - 30 - 529=8, 526/3.0=3...(12) HB2 PHE 74 - HE2 LYS 21 OK 16 100 - 16 - 8948=3, 475/3.6=2...(8) HE3 LYS 21 - HE3 LYS 80 OK 10 79 - 13 - 529=4, 529/1.8=2, 3.6/474=1 HE3 LYS 21 - HE2 LYS 80 OK 10 78 - 13 - 529=4, 529/1.8=2, 3.6/474=1 HB3 ASN 28 - HE2 LYS 21 lone 6 97 - 6 - HB2 PHE 74 - HE3 LYS 37 lone 2 69 - 4 - HB2 PHE 74 - HE2 LYS 80 lone 2 78 - 3 - HB2 PHE 74 - HE3 LYS 80 lone 2 79 - 3 - HB3 ASN 28 - HE2 LYS 80 lone 1 72 - 1 - HB3 ASN 28 - HE3 LYS 80 lone 1 74 - 1 - HB3 ASN 28 - HE3 LYS 37 lone 1 64 - 1 - Peak 523 from cnoeabs.peaks (1.98, 2.76, 41.52 ppm; 5.72 A): 2 out of 14 assignments used, quality = 1.00: * HB2 LYS 21 + HE3 LYS 21 OK 100 100 - 100 - 4.8=100 HB2 LEU 20 + HE3 LYS 21 OK 67 92 - 74 - 3.1/7473=18, 468/3.6=8...(32) HB ILE 19 - HE3 LYS 21 OK 34 100 - 34 - 468/3.6=4, 457/4.8=3...(18) HG12 ILE 19 - HE3 LYS 21 OK 32 100 - 32 - 468/3.6=4, 457/4.8=3...(17) HB2 GLU 75 - HE3 LYS 21 OK 27 98 - 28 - 4.0/7039=8, 468/3.6=3...(10) HB2 ARG 63 - HE3 LYS 21 OK 23 100 - 23 - 468/3.6=3, 457/4.8=3...(11) HB3 ARG 63 - HE3 LYS 21 OK 23 100 - 23 - 468/3.6=3, 457/4.8=3...(11) HG2 GLU 75 - HE3 LYS 21 OK 23 89 - 26 - 5.0/7039=6, 8781/7903=5...(5) HB2 GLU 14 - HE3 LYS 21 OK 11 97 - 11 - 7323/7331=2 HB2 GLU 13 - HE3 LYS 21 lone 9 100 - 9 - HG2 GLU 13 - HE3 LYS 21 lone 7 95 - 8 - HB3 GLU 14 - HE3 LYS 21 lone 6 71 - 9 - 7323/7331=1 HB3 HIS 4 - HE3 LYS 21 lone 4 100 - 4 - HG3 PRO 43 - HE3 LYS 21 lone 3 68 - 4 - Peak 524 from cnoeabs.peaks (1.79, 2.76, 41.52 ppm; 5.10 A): 1 out of 11 assignments used, quality = 1.00: * HB3 LYS 21 + HE3 LYS 21 OK 100 100 - 100 - 4.8=100 HB2 ARG 31 - HE3 LYS 21 OK 39 99 - 40 - 469/3.6=5, 480/3.6=4...(16) HB3 ARG 31 - HE3 LYS 21 OK 39 99 - 40 - 469/3.6=5, 480/3.6=4...(16) HB2 ARG 66 - HE3 LYS 21 OK 30 99 - 31 - 469/3.6=5, 2216/3.0=3...(13) QE MET 76 - HE3 LYS 21 OK 28 99 - 28 - 3.4/8035=12, 2564/7.4=3...(11) HG3 ARG 25 - HE3 LYS 21 OK 18 100 - 18 - 7549/6.3=3, 446/4.8=2...(5) HG2 ARG 25 - HE3 LYS 21 OK 18 99 - 18 - 7549/6.3=3, 446/4.8=2...(5) HB2 LYS 84 - HE3 LYS 21 OK 16 81 - 20 - 3.0/7454=3, 469/3.6=2...(9) HG2 ARG 63 - HE3 LYS 21 OK 12 73 - 17 - 469/3.6=2, 3.0/523=2...(5) HG2 PRO 11 - HE3 LYS 21 lone 8 96 - 8 - 469/3.6=1 HB3 GLU 49 - HE3 LYS 21 lone 6 93 - 6 - Peak 525 from cnoeabs.peaks (1.25, 2.76, 41.52 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 21 + HE3 LYS 21 OK 100 100 - 100 - 3.6=100 HG2 LYS 37 - HE3 LYS 21 OK 38 63 - 62 - 3.0/526=7, 3.9/529=6...(23) QG2 THR 70 - HE3 LYS 21 OK 24 96 - 25 - 459/4.8=4, 447/4.8=4...(8) Peak 526 from cnoeabs.peaks (1.59, 2.76, 41.52 ppm; 3.61 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 21 + HE3 LYS 21 OK 100 100 - 100 - 3.6=100 HD2 LYS 37 + HE3 LYS 21 OK 52 100 - 52 - 3.0/529=6, 3.0/525=5...(30) HD3 LYS 37 - HE3 LYS 21 OK 42 85 - 50 - 3.0/529=6, 3.0/525=5...(28) HB3 LEU 35 - HE3 LYS 21 OK 32 97 - 32 - 3.1/7474=5, 471/3.6=4...(14) HG12 ILE 38 - HE3 LYS 21 OK 29 65 - 45 - 2.1/7903=10, 3.1/7887=8...(17) HG LEU 20 - HE3 LYS 21 OK 23 60 - 39 - 2.1/7473=11, ~7470=4...(20) HB3 LEU 29 - HE3 LYS 21 lone 10 100 - 10 - 4.1/6342=1, 471/3.6=1 HG3 ARG 31 - HE3 LYS 21 poor 10 63 - 16 - 2.9/524=2, 2.9/524=2...(4) Peak 527 from cnoeabs.peaks (1.63, 2.76, 41.52 ppm; 3.53 A): 2 out of 11 assignments used, quality = 1.00: HD3 LYS 21 + HE3 LYS 21 OK 100 100 - 100 - 3.0=100 * HD2 LYS 21 + HE3 LYS 21 OK 100 100 - 100 - 3.0=100 HG12 ILE 38 - HE3 LYS 21 OK 42 99 - 43 - 2.1/7903=9, 3.1/7887=7...(17) HD3 LYS 37 - HE3 LYS 21 OK 41 90 - 45 - 3.0/529=6, 3.0/525=4...(27) HG LEU 20 - HE3 LYS 21 OK 39 99 - 39 - 2.1/7473=11, ~7470=3...(19) HB3 MET 76 - HE3 LYS 21 OK 18 100 - 18 - 3.0/8035=7, 2546/4.8=1...(4) HG3 ARG 31 - HE3 LYS 21 OK 16 99 - 16 - 2.9/524=2, 2.9/524=2, 473/3.6=1 HG2 ARG 66 - HE3 LYS 21 OK 16 100 - 16 - 473/3.6=2, 3.0/524=1...(5) HG3 ARG 66 - HE3 LYS 21 OK 16 100 - 16 - 473/3.6=2, 3.0/524=1...(5) HG LEU 62 - HE3 LYS 21 OK 10 100 - 10 - 2.1/7472=3 HB2 LYS 51 - HE3 LYS 21 lone 8 99 - 9 - Peak 528 from cnoeabs.peaks (1.63, 2.76, 41.52 ppm; 3.53 A): 2 out of 11 assignments used, quality = 1.00: * HD3 LYS 21 + HE3 LYS 21 OK 100 100 - 100 - 3.0=100 HD2 LYS 21 + HE3 LYS 21 OK 100 100 - 100 - 3.0=100 HG12 ILE 38 - HE3 LYS 21 OK 42 99 - 43 - 2.1/7903=9, 3.1/7887=7...(17) HD3 LYS 37 - HE3 LYS 21 OK 41 90 - 45 - 3.0/529=6, 3.0/525=4...(27) HG LEU 20 - HE3 LYS 21 OK 39 99 - 39 - 2.1/7473=11, ~7470=3...(19) HB3 MET 76 - HE3 LYS 21 OK 18 100 - 18 - 3.0/8035=7, 2546/4.8=1...(4) HG3 ARG 31 - HE3 LYS 21 OK 16 99 - 16 - 2.9/524=2, 2.9/524=2, 473/3.6=1 HG2 ARG 66 - HE3 LYS 21 OK 16 100 - 16 - 473/3.6=2, 3.0/524=1...(5) HG3 ARG 66 - HE3 LYS 21 OK 16 100 - 16 - 473/3.6=2, 3.0/524=1...(5) HG LEU 62 - HE3 LYS 21 OK 10 100 - 10 - 2.1/7472=3 HB2 LYS 51 - HE3 LYS 21 lone 8 99 - 9 - Peak 529 from cnoeabs.peaks (2.91, 2.76, 41.52 ppm; 2.61 A): 1 out of 8 assignments used, quality = 1.00: * HE2 LYS 21 + HE3 LYS 21 OK 100 100 - 100 - 1.8=100 HE3 LYS 37 - HE3 LYS 21 OK 25 98 - 26 - 519=5, 3.0/526=2...(10) HE3 LYS 80 - HE3 LYS 21 OK 11 100 - 11 - 519=3, 1.8/519=2, 474/3.6=1 HE2 LYS 80 - HE3 LYS 21 OK 11 99 - 11 - 519=3, 1.8/519=2, 474/3.6=1 HB3 ASP 73 - HE3 LYS 21 lone 5 85 - 5 - 4.4/7025=1, 1.8/2475=1 HB2 CYS 54 - HE3 LYS 21 lone 3 100 - 3 - HB2 HIS 68 - HE3 LYS 21 lone 2 78 - 3 - HB3 HIS 68 - HE3 LYS 21 lone 2 76 - 3 - Peak 530 from cnoeabs.peaks (2.76, 2.76, 41.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 21 + HE3 LYS 21 OK 100 100 - 100 Peak 532 from cnoeabs.peaks (7.92, 3.61, 64.82 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 22 + HA ILE 22 OK 100 100 - 100 - 3.0=100 H LYS 51 - HA ILE 22 OK 41 90 - 45 - 544/3.0=9, 552/3.2=8...(11) H THR 55 - HA ILE 22 OK 10 78 - 13 - 576/4.2=2, 544/3.0=2...(5) Peak 533 from cnoeabs.peaks (3.61, 3.61, 64.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 22 + HA ILE 22 OK 100 100 - 100 Peak 534 from cnoeabs.peaks (1.73, 3.61, 64.82 ppm; 3.62 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 22 + HA ILE 22 OK 100 100 - 100 - 3.0=100 HB3 LEU 41 - HA ILE 22 OK 38 96 - 40 - 1.8/1388=5, 3.0/542=5...(14) HB3 LEU 62 - HA ILE 22 OK 32 99 - 32 - ~8458=4, 6212/3.0=4...(10) HB2 LEU 62 - HA ILE 22 OK 31 98 - 32 - ~8458=4, 6212/3.0=4...(10) HB2 MET 76 - HA ILE 22 OK 16 93 - 17 - 6212/3.0=3, ~1665=2...(9) HB2 MET 42 - HA ILE 22 OK 11 89 - 12 - 4.3/541=1, 554/3.2=1...(4) HG2 ARG 31 - HA ILE 22 lone 6 76 - 8 - 6212/3.0=1 Peak 535 from cnoeabs.peaks (0.39, 3.61, 64.82 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.99: * QG2 ILE 22 + HA ILE 22 OK 99 100 - 99 - 3.2=99 Peak 536 from cnoeabs.peaks (1.66, 3.61, 64.82 ppm; 3.53 A): 1 out of 11 assignments used, quality = 0.97: * HG12 ILE 22 + HA ILE 22 OK 97 100 - 97 - 3.8=82, 3.2/535=28...(17) HD3 LYS 26 - HA ILE 22 OK 28 99 - 29 - 563/3.2=4, 561=4...(15) HD2 LYS 26 - HA ILE 22 OK 28 99 - 29 - 563/3.2=4, 561=4...(15) HD3 LYS 84 - HA ILE 22 OK 26 100 - 26 - 561=3, 563/3.2=3...(14) HD2 LYS 84 - HA ILE 22 OK 26 100 - 26 - 561=3, 563/3.2=3...(14) HB2 LYS 51 - HA ILE 22 OK 25 71 - 36 - 4.0/532=5, ~1677=5...(16) HB2 LYS 37 - HA ILE 22 OK 15 99 - 15 - 4.1/6494=4, ~6205=1...(7) HB3 LYS 37 - HA ILE 22 OK 15 100 - 15 - 4.1/6494=4, ~6205=1...(7) HG LEU 62 - HA ILE 22 OK 13 60 - 21 - ~8458=5, 3.0/534=4...(6) QB ALA 77 - HA ILE 22 lone 9 99 - 9 - HB2 LYS 26 - HA ILE 22 poor 8 63 - 12 - 1.8/542=2, 3.7/561=2...(5) Peak 537 from cnoeabs.peaks (1.01, 3.61, 64.82 ppm; 3.37 A): 2 out of 5 assignments used, quality = 0.97: * HG13 ILE 22 + HA ILE 22 OK 94 100 - 94 - 3.8=72, 3.2/535=26...(17) QG2 ILE 19 + HA ILE 22 OK 46 97 - 48 - 7376/3.0=7, 9058/3.0=6...(15) HG13 ILE 38 - HA ILE 22 OK 40 87 - 46 - 2.1/1327=7, 3.1/1303=5...(18) QG1 VAL 50 - HA ILE 22 OK 27 90 - 29 - 1649/3.0=5, 4.4/532=4...(10) QD1 LEU 29 - HA ILE 22 OK 13 97 - 13 - 6215/3.0=2, 6229/3.6=1...(4) Peak 538 from cnoeabs.peaks (0.76, 3.61, 64.82 ppm; 3.91 A): 4 out of 6 assignments used, quality = 1.00: * QD1 ILE 22 + HA ILE 22 OK 98 100 - 98 - 4.2=83, 579/3.2=37...(16) QG2 ILE 38 + HA ILE 22 OK 68 99 - 69 - 1303=11, 558/3.2=7...(24) HG3 LYS 51 + HA ILE 22 OK 51 100 - 51 - 550/3.0=5, 558/3.2=5...(23) HG2 LYS 51 + HA ILE 22 OK 51 99 - 51 - 550/3.0=5, 558/3.2=5...(23) QD2 LEU 20 - HA ILE 22 OK 33 99 - 33 - 7411/3.6=4, 6216/3.0=4...(13) QD1 LEU 17 - HA ILE 22 poor 9 78 - 12 - 6216/3.0=2, 6230/3.6=1 Peak 539 from cnoeabs.peaks (8.14, 3.61, 64.82 ppm; 4.40 A): 2 out of 5 assignments used, quality = 1.00: * H HIS 23 + HA ILE 22 OK 100 100 - 100 - 3.6=100 H ALA 39 + HA ILE 22 OK 51 96 - 54 - 6508=11, 551/3.0=8...(13) H SER 24 - HA ILE 22 OK 33 63 - 53 - 7525/3.2=13, 6242=11...(10) H ALA 15 - HA ILE 22 OK 22 100 - 22 - 551/3.0=4, 6217/3.0=4...(7) H VAL 53 - HA ILE 22 poor 9 57 - 15 - 6218/3.0=4, 583/4.2=2...(6) Peak 540 from cnoeabs.peaks (7.16, 3.61, 64.82 ppm; 4.79 A): 3 out of 5 assignments used, quality = 0.94: * H ARG 25 + HA ILE 22 OK 82 100 - 82 - 6256=21, 7536/3.2=20...(17) HD2 HIS 23 + HA ILE 22 OK 43 100 - 44 - 6234/3.6=13, 7480/3.2=10...(7) QD PHE 74 + HA ILE 22 OK 40 98 - 40 - 7479/3.0=8, 7480/3.2=7...(9) HZ PHE 74 - HA ILE 22 OK 31 99 - 31 - 7479/3.0=5, 7480/3.2=5...(6) QD TYR 60 - HA ILE 22 OK 16 93 - 17 - 7480/3.2=2, 7479/3.0=2...(6) Peak 541 from cnoeabs.peaks (1.92, 3.61, 64.82 ppm; 4.60 A): 5 out of 15 assignments used, quality = 0.83: * HB2 ARG 25 + HA ILE 22 OK 69 100 - 69 - 7546/3.2=20, 1.8/646=15...(9) QE MET 42 + HA ILE 22 OK 17 97 - 17 - 8022/4.2=3, 1467/3.0=3...(5) HB VAL 81 + HA ILE 22 OK 16 95 - 17 - ~7399=3, ~332=3, ~543=2...(6) HB3 ARG 36 + HA ILE 22 OK 15 100 - 15 - ~543=2, ~7483=2, ~6198=2...(6) HB2 PRO 43 + HA ILE 22 OK 10 97 - 10 - 7546/3.2=2, 636=1 HB2 GLU 56 - HA ILE 22 lone 9 100 - 9 - 3.0/542=2, 3.0/8313=1 HB ILE 33 - HA ILE 22 lone 7 87 - 8 - 7740/3.8=1 HG3 PRO 11 - HA ILE 22 lone 5 63 - 8 - 1.8/7549=1 HB3 PRO 11 - HA ILE 22 lone 5 60 - 8 - QE MET 82 - HA ILE 22 lone 5 100 - 4 - HB3 LYS 80 - HA ILE 22 lone 3 73 - 5 - 1.8/542=1 HB2 MET 59 - HA ILE 22 lone 3 87 - 4 - HB VAL 69 - HA ILE 22 lone 3 78 - 4 - ~6197=2 HB VAL 67 - HA ILE 22 lone 3 83 - 4 - QE MET 59 - HA ILE 22 lone 3 90 - 3 - Peak 542 from cnoeabs.peaks (2.03, 3.61, 64.82 ppm; 4.53 A): 4 out of 11 assignments used, quality = 0.87: * HB3 ARG 25 + HA ILE 22 OK 68 100 - 68 - 646=16, 1.8/541=15...(10) HG LEU 41 + HA ILE 22 OK 45 99 - 45 - 2.1/7977=7, 7987=7...(12) HB3 LYS 26 + HA ILE 22 OK 16 90 - 17 - 3.7/536=3, 3.7/536=3...(5) HB3 MET 27 + HA ILE 22 OK 11 100 - 11 - 7579/3.8=2, 6265/6256=1 HB3 GLU 40 - HA ILE 22 lone 9 100 - 9 - 4.6/6534=5 HG3 GLU 56 - HA ILE 22 lone 9 99 - 9 - 3.0/541=2, 3.9/8313=1 HB3 ARG 65 - HA ILE 22 poor 7 68 - 11 - 3.4/7493=2, 7987=1 HB2 LYS 80 - HA ILE 22 lone 5 93 - 6 - HG2 PRO 43 - HA ILE 22 lone 5 60 - 8 - 2.3/541=2, ~7546=1 HB3 GLU 14 - HA ILE 22 lone 4 60 - 6 - 4.7/539=2, 157/3.6=1 HB2 GLU 72 - HA ILE 22 lone 2 90 - 3 - Peak 543 from cnoeabs.peaks (3.74, 1.73, 38.22 ppm; 3.86 A): 5 out of 7 assignments used, quality = 0.90: * HA ILE 19 + HB ILE 22 OK 73 100 - 74 - 333=17, 7399/2.1=15...(22) HA GLU 75 + HB ILE 22 OK 26 97 - 27 - 7483/2.1=4, 7486/3.2=4...(9) HA VAL 81 + HB ILE 22 OK 24 100 - 24 - 333=5, 7399/2.1=5...(7) HA ARG 36 + HB ILE 22 OK 24 99 - 24 - 7483/2.1=5, 7486/3.2=4...(7) HA LEU 35 + HB ILE 22 OK 15 90 - 17 - 7486/3.2=3, 7809/4.4=3...(5) HA ALA 57 - HB ILE 22 poor 10 81 - 12 - 7483/2.1=2, 7486/3.2=2...(5) HD2 PRO 11 - HB ILE 22 lone 7 78 - 9 - 7483/2.1=1 Peak 544 from cnoeabs.peaks (7.92, 1.73, 38.22 ppm; 3.50 A): 2 out of 3 assignments used, quality = 0.95: * H ILE 22 + HB ILE 22 OK 92 100 - 92 - 4.0=69, 6213/2.1=28...(17) H LYS 51 + HB ILE 22 OK 41 90 - 45 - 552/2.1=8, 568/2.9=8...(15) H THR 55 - HB ILE 22 poor 9 78 - 11 - 576/3.2=2, 552/2.1=2...(6) Peak 545 from cnoeabs.peaks (3.61, 1.73, 38.22 ppm; 3.93 A): 3 out of 4 assignments used, quality = 1.00: * HA ILE 22 + HB ILE 22 OK 100 100 - 100 - 3.0=100 HA ILE 38 + HB ILE 22 OK 62 93 - 67 - 553/2.1=10, 1292=9...(24) HA LYS 21 + HB ILE 22 OK 55 97 - 57 - 3.6/544=19, 553/2.1=10...(16) HA2 GLY 44 - HB ILE 22 lone 3 60 - 5 - Peak 546 from cnoeabs.peaks (1.73, 1.73, 38.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 22 + HB ILE 22 OK 100 100 - 100 Peak 547 from cnoeabs.peaks (0.39, 1.73, 38.22 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 22 + HB ILE 22 OK 100 100 - 100 - 2.1=100 Peak 548 from cnoeabs.peaks (1.66, 1.73, 38.22 ppm; 3.63 A): 1 out of 11 assignments used, quality = 1.00: * HG12 ILE 22 + HB ILE 22 OK 100 100 - 100 - 2.9=100 HD3 LYS 26 - HB ILE 22 OK 34 99 - 35 - 563/2.1=5, 562=4...(15) HD2 LYS 26 - HB ILE 22 OK 34 99 - 35 - 563/2.1=5, 562=4...(15) HD3 LYS 84 - HB ILE 22 OK 33 100 - 33 - 563/2.1=5, 562=3...(14) HD2 LYS 84 - HB ILE 22 OK 33 100 - 33 - 563/2.1=5, 562=3...(14) HB2 LYS 51 - HB ILE 22 OK 31 71 - 44 - 4.0/544=6, 3.0/550=4...(21) HB2 LYS 37 - HB ILE 22 OK 15 99 - 15 - 580/3.2=2, 572/2.9=2...(4) HB3 LYS 37 - HB ILE 22 OK 15 100 - 15 - 580/3.2=2, 572/2.9=2...(4) HG LEU 62 - HB ILE 22 OK 12 60 - 19 - ~554=2, ~570=2, ~534=1...(11) HB2 LYS 26 - HB ILE 22 OK 11 63 - 17 - ~7497=2, 3.7/562=2...(6) QB ALA 77 - HB ILE 22 lone 10 99 - 10 - 2.9/7077=1, 556/2.1=1 Peak 549 from cnoeabs.peaks (1.01, 1.73, 38.22 ppm; 3.85 A): 3 out of 5 assignments used, quality = 1.00: * HG13 ILE 22 + HB ILE 22 OK 100 100 - 100 - 2.9=100 QG2 ILE 19 + HB ILE 22 OK 71 97 - 73 - 3.2/543=11, 9058=11...(25) HG13 ILE 38 + HB ILE 22 OK 52 87 - 60 - 557/2.1=7, 3.8/545=7...(26) QG1 VAL 50 - HB ILE 22 OK 36 90 - 40 - 4.4/544=6, 1649/4.0=6...(12) QD1 LEU 29 - HB ILE 22 OK 16 97 - 16 - 557/2.1=2, 537/3.0=2...(5) Peak 550 from cnoeabs.peaks (0.76, 1.73, 38.22 ppm; 3.52 A): 2 out of 6 assignments used, quality = 1.00: * QD1 ILE 22 + HB ILE 22 OK 100 100 - 100 - 3.2=100 QG2 ILE 38 + HB ILE 22 OK 60 99 - 61 - 558/2.1=8, 3.2/545=6...(27) HG3 LYS 51 - HB ILE 22 OK 44 100 - 44 - 558/2.1=5, 574/2.9=5...(16) HG2 LYS 51 - HB ILE 22 OK 44 99 - 44 - 558/2.1=5, 574/2.9=5...(16) QD2 LEU 20 - HB ILE 22 OK 30 99 - 30 - 574/2.9=3, 558/2.1=3...(11) QD1 LEU 17 - HB ILE 22 poor 8 78 - 10 - 6216/4.0=1 Peak 551 from cnoeabs.peaks (8.14, 1.73, 38.22 ppm; 3.70 A): 3 out of 5 assignments used, quality = 0.94: * H HIS 23 + HB ILE 22 OK 88 100 - 88 - 4.4=58, 6227/2.1=32...(14) H ALA 39 + HB ILE 22 OK 38 96 - 39 - 3.6/545=6, 559/2.1=6...(10) H SER 24 + HB ILE 22 OK 26 63 - 41 - 4.6/6226=11, 7525/2.1=10...(10) H ALA 15 - HB ILE 22 OK 17 100 - 17 - 559/2.1=3, 2.9/7279=3...(7) H VAL 53 - HB ILE 22 poor 7 57 - 11 - 6218/4.0=2, 583/3.2=2...(5) Peak 552 from cnoeabs.peaks (7.92, 0.39, 16.16 ppm; 4.09 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 22 + QG2 ILE 22 OK 100 100 - 100 - 4.0=100 H LYS 51 + QG2 ILE 22 OK 51 90 - 57 - 544/2.1=12, 576/3.0=10...(17) H THR 55 - QG2 ILE 22 OK 12 78 - 15 - 576/3.0=3, 544/2.1=3...(6) Peak 553 from cnoeabs.peaks (3.61, 0.39, 16.16 ppm; 3.35 A): 3 out of 4 assignments used, quality = 1.00: * HA ILE 22 + QG2 ILE 22 OK 100 100 - 100 - 3.2=100 HA ILE 38 + QG2 ILE 22 OK 46 93 - 50 - 545/2.1=7, 577/3.0=6...(23) HA LYS 21 + QG2 ILE 22 OK 46 97 - 47 - 3.6/6213=18, 545/2.1=6...(16) HA2 GLY 44 - QG2 ILE 22 lone 2 60 - 3 - Peak 554 from cnoeabs.peaks (1.73, 0.39, 16.16 ppm; 3.10 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 22 + QG2 ILE 22 OK 100 100 - 100 - 2.1=100 HB3 LEU 62 - QG2 ILE 22 OK 23 99 - 24 - 578/3.0=3, 570/3.2=3...(9) HB2 LEU 62 - QG2 ILE 22 OK 23 98 - 24 - 578/3.0=3, 570/3.2=3...(9) HB3 LEU 41 - QG2 ILE 22 OK 22 96 - 23 - 534/3.2=3, 578/3.0=2...(13) HB2 MET 76 - QG2 ILE 22 lone 9 93 - 10 - 6212/4.0=1, 534/3.2=1...(4) HB2 MET 42 - QG2 ILE 22 lone 8 89 - 9 - 578/3.0=1, 570/3.2=1 HG2 ARG 31 - QG2 ILE 22 lone 3 76 - 4 - Peak 555 from cnoeabs.peaks (0.39, 0.39, 16.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 22 + QG2 ILE 22 OK 100 100 - 100 Peak 556 from cnoeabs.peaks (1.66, 0.39, 16.16 ppm; 3.54 A): 1 out of 11 assignments used, quality = 1.00: * HG12 ILE 22 + QG2 ILE 22 OK 100 100 - 100 - 3.2=100 HD3 LYS 26 - QG2 ILE 22 OK 36 99 - 37 - 563=7, 1.8/563=5...(17) HD2 LYS 26 - QG2 ILE 22 OK 36 99 - 37 - 563=7, 1.8/563=5...(17) HD3 LYS 84 - QG2 ILE 22 OK 33 100 - 33 - 563=6, 1.8/563=5...(13) HD2 LYS 84 - QG2 ILE 22 OK 33 100 - 33 - 563=6, 1.8/563=5...(13) HB2 LYS 51 - QG2 ILE 22 OK 29 71 - 41 - 4.0/552=5, 3.0/558=4...(19) HB2 LYS 37 - QG2 ILE 22 OK 14 99 - 14 - 580/3.0=2, 548/2.1=2...(4) HB3 LYS 37 - QG2 ILE 22 OK 14 100 - 14 - 580/3.0=2, 548/2.1=1...(4) HG LEU 62 - QG2 ILE 22 OK 13 60 - 21 - 3.0/554=4, 3.0/554=4...(10) HB2 LYS 26 - QG2 ILE 22 OK 12 63 - 20 - 3.0/7497=4, 3.7/563=3...(6) QB ALA 77 - QG2 ILE 22 lone 10 99 - 10 - Peak 557 from cnoeabs.peaks (1.01, 0.39, 16.16 ppm; 3.31 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 22 + QG2 ILE 22 OK 100 100 - 100 - 3.2=100 QG2 ILE 19 + QG2 ILE 22 OK 57 97 - 59 - 3.2/7399=9, 581/3.0=7...(19) HG13 ILE 38 - QG2 ILE 22 OK 41 87 - 47 - 3.1/558=5, 549/2.1=5...(21) QG1 VAL 50 - QG2 ILE 22 OK 29 90 - 32 - 4.4/552=4, 1649/4.0=4...(13) QD1 LEU 29 - QG2 ILE 22 OK 13 97 - 13 - 549/2.1=2, 537/3.2=1...(6) Peak 558 from cnoeabs.peaks (0.76, 0.39, 16.16 ppm; 2.91 A): 1 out of 6 assignments used, quality = 0.96: * QD1 ILE 22 + QG2 ILE 22 OK 96 100 - 96 - 3.0=92, 578/2.1=14...(15) QG2 ILE 38 - QG2 ILE 22 OK 45 99 - 45 - 550/2.1=5, 3.2/553=4...(19) HG3 LYS 51 - QG2 ILE 22 OK 31 100 - 31 - 550/2.1=4, 574/3.2=3...(11) HG2 LYS 51 - QG2 ILE 22 OK 31 99 - 31 - 550/2.1=4, 574/3.2=3...(11) QD2 LEU 20 - QG2 ILE 22 OK 19 99 - 19 - 550/2.1=2, 574/3.2=2...(6) QD1 LEU 17 - QG2 ILE 22 lone 5 78 - 6 - Peak 559 from cnoeabs.peaks (8.14, 0.39, 16.16 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.98: * H HIS 23 + QG2 ILE 22 OK 98 100 - 98 - 4.3=83, 3.6/535=33...(17) H SER 24 - QG2 ILE 22 OK 44 63 - 71 - 3.6/7508=27, 4.6/6227=21...(12) H ALA 39 - QG2 ILE 22 OK 44 96 - 46 - 551/2.1=8, 3.6/553=7...(11) H ALA 15 - QG2 ILE 22 OK 20 100 - 19 - 551/2.1=4, 583/3.0=3...(7) H VAL 53 - QG2 ILE 22 poor 9 57 - 16 - 6218/4.0=3, 4.0/8235=2...(8) Peak 560 from cnoeabs.peaks (7.92, 1.66, 28.82 ppm; 3.66 A): 2 out of 15 assignments used, quality = 0.94: * H ILE 22 + HG12 ILE 22 OK 89 100 - 89 - 4.6=51, 6213/3.2=24...(13) H LYS 51 + HG12 ILE 22 OK 48 90 - 53 - 568/1.8=11, 576/2.1=10...(16) H ILE 22 - HD3 LYS 84 OK 26 99 - 26 - 6214=5, 6214/1.8=4...(12) H ILE 22 - HD2 LYS 84 OK 26 99 - 26 - 6214=5, 6214/1.8=4...(12) H ILE 22 - HD3 LYS 26 OK 23 98 - 23 - 6214=4, 4.0/563=3...(10) H ILE 22 - HD2 LYS 26 OK 23 98 - 23 - 6214=4, 4.0/563=3...(10) H THR 55 - HG12 ILE 22 OK 11 78 - 14 - 576/2.1=3, 568/1.8=2...(5) H LYS 51 - HD3 LYS 84 lone 9 88 - 10 - 4.4/8159=1 H LYS 51 - HD2 LYS 84 lone 9 88 - 10 - 4.4/8159=1 H LYS 51 - HD3 LYS 26 lone 5 87 - 6 - H LYS 51 - HD2 LYS 26 lone 5 86 - 6 - H THR 55 - HD2 LYS 84 lone 3 76 - 4 - H THR 55 - HD3 LYS 84 lone 3 76 - 4 - H THR 55 - HD3 LYS 26 lone 3 74 - 3 - H THR 55 - HD2 LYS 26 lone 3 74 - 4 - Peak 561 from cnoeabs.peaks (3.61, 1.66, 28.82 ppm; 3.68 A): 2 out of 20 assignments used, quality = 1.00: * HA ILE 22 + HG12 ILE 22 OK 99 100 - 99 - 3.8=94, 535/3.2=31...(17) HA ILE 38 + HG12 ILE 22 OK 52 93 - 56 - 569/1.8=10, 577/2.1=9...(18) HA LYS 21 - HG12 ILE 22 OK 43 97 - 44 - 3.6/6214=9, 569/1.8=9...(13) HA ILE 22 - HD3 LYS 26 OK 32 98 - 32 - 536=5, 3.2/563=4...(15) HA ILE 22 - HD2 LYS 26 OK 32 98 - 32 - 536=5, 3.2/563=4...(15) HA ILE 22 - HD3 LYS 84 OK 29 99 - 30 - 536=5, 3.2/563=4...(14) HA ILE 22 - HD2 LYS 84 OK 29 99 - 30 - 536=5, 3.2/563=4...(14) HA ILE 38 - HD3 LYS 84 lone 9 91 - 10 - 3.0/6487=1 HA ILE 38 - HD2 LYS 84 lone 9 91 - 10 - 3.0/6487=1 HA LYS 21 - HD3 LYS 84 lone 8 96 - 8 - 3.6/6214=2, 440/5.4=1 HA LYS 21 - HD2 LYS 84 lone 8 96 - 8 - 3.6/6214=2, 440/5.4=1 HA ILE 38 - HD3 LYS 26 lone 7 90 - 8 - HA ILE 38 - HD2 LYS 26 lone 7 89 - 8 - HA LYS 21 - HD3 LYS 26 lone 5 94 - 6 - 3.6/6214=2 HA LYS 21 - HD2 LYS 26 lone 5 94 - 6 - 3.6/6214=2 HA2 GLY 44 - HG12 ILE 22 lone 2 60 - 3 - HA2 GLY 44 - HD3 LYS 26 lone 1 57 - 1 - HA2 GLY 44 - HD3 LYS 84 lone 1 58 - 1 - HA2 GLY 44 - HD2 LYS 26 lone 1 56 - 1 - HA2 GLY 44 - HD2 LYS 84 lone 1 58 - 1 - Peak 562 from cnoeabs.peaks (1.73, 1.66, 28.82 ppm; 2.40 A): 7 out of 35 assignments used, quality = 0.89: * HB ILE 22 + HG12 ILE 22 OK 73 100 - 73 - 2.9=57, 578/2.1=9...(13) HB ILE 22 + HD3 LYS 26 OK 15 98 - 15 - 2.1/563=2, 548=2...(7) HB ILE 22 + HD2 LYS 26 OK 15 98 - 15 - 2.1/563=2, 548=2...(7) HB ILE 22 + HD3 LYS 84 OK 14 99 - 14 - 2.1/563=2, 548=1...(7) HB ILE 22 + HD2 LYS 84 OK 14 99 - 14 - 2.1/563=2, 548=1...(7) HB3 LEU 62 + HG12 ILE 22 OK 14 99 - 14 - 578/2.1=2, 570/1.8=2...(6) HB2 LEU 62 + HG12 ILE 22 OK 13 98 - 14 - 578/2.1=2, 570/1.8=2...(6) HB3 LEU 41 - HG12 ILE 22 lone 9 96 - 9 - 578/2.1=2, 554/3.2=2...(4) HB2 MET 76 - HG12 ILE 22 lone 5 93 - 5 - HB2 MET 42 - HG12 ILE 22 lone 5 89 - 5 - 578/2.1=1 HB2 MET 42 - HD3 LYS 84 lone 4 87 - 4 - HB2 MET 42 - HD2 LYS 84 lone 4 86 - 4 - HB3 LEU 62 - HD3 LYS 26 lone 1 96 - 2 - HB3 LEU 62 - HD2 LYS 26 lone 1 95 - 2 - HB2 LEU 62 - HD3 LYS 26 lone 1 95 - 2 - HB2 LEU 62 - HD2 LYS 26 lone 1 95 - 2 - HG2 ARG 31 - HG12 ILE 22 lone 1 76 - 2 - HB3 LEU 41 - HD3 LYS 26 lone 1 92 - 1 - HB3 LEU 41 - HD2 LYS 26 lone 1 92 - 1 - HB3 LEU 41 - HD3 LYS 84 lone 1 94 - 1 - HB2 MET 76 - HD3 LYS 84 lone 1 91 - 1 - HB3 LEU 41 - HD2 LYS 84 lone 1 94 - 1 - HB2 MET 76 - HD2 LYS 84 lone 1 91 - 1 - HB2 MET 76 - HD3 LYS 26 lone 1 90 - 1 - HB2 MET 76 - HD2 LYS 26 lone 1 89 - 1 - HG2 ARG 31 - HD3 LYS 84 lone 1 74 - 1 - HG2 ARG 31 - HD2 LYS 84 lone 1 73 - 1 - HB2 MET 42 - HD3 LYS 26 lone 1 85 - 1 - HB3 LEU 62 - HD3 LYS 84 lone 1 97 - 1 - HB3 LEU 62 - HD2 LYS 84 lone 1 97 - 1 - HB2 MET 42 - HD2 LYS 26 lone 1 84 - 1 - HB2 LEU 62 - HD3 LYS 84 lone 1 97 - 1 - HB2 LEU 62 - HD2 LYS 84 lone 1 96 - 1 - HG2 ARG 31 - HD2 LYS 26 lone 0 71 - 1 - HG2 ARG 31 - HD3 LYS 26 lone 0 72 - 1 - Peak 563 from cnoeabs.peaks (0.39, 1.66, 28.82 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: * QG2 ILE 22 + HG12 ILE 22 OK 100 100 - 100 - 3.2=100 QG2 ILE 22 - HD3 LYS 26 OK 37 98 - 37 - 556=5, 556/1.8=4...(17) QG2 ILE 22 - HD2 LYS 26 OK 36 98 - 37 - 556=5, 556/1.8=4...(17) QG2 ILE 22 - HD3 LYS 84 OK 33 99 - 33 - 556=5, 556/1.8=4...(16) QG2 ILE 22 - HD2 LYS 84 OK 33 99 - 33 - 556=5, 556/1.8=4...(16) Peak 564 from cnoeabs.peaks (1.66, 1.66, 28.82 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG12 ILE 22 + HG12 ILE 22 OK 100 100 - 100 HD3 LYS 84 + HD3 LYS 84 OK 99 99 - 100 HD2 LYS 84 + HD2 LYS 84 OK 99 99 - 100 HD3 LYS 26 + HD3 LYS 26 OK 97 97 - 100 HD2 LYS 26 + HD2 LYS 26 OK 96 96 - 100 Peak 565 from cnoeabs.peaks (1.01, 1.66, 28.82 ppm; 2.76 A): 1 out of 25 assignments used, quality = 1.00: * HG13 ILE 22 + HG12 ILE 22 OK 100 100 - 100 - 1.8=100 QG2 ILE 19 - HG12 ILE 22 OK 40 97 - 42 - 581/2.1=6, 557/3.2=4...(19) HG13 ILE 38 - HG12 ILE 22 OK 28 87 - 32 - 581/2.1=4, 2.1/8987=4...(16) HG13 ILE 22 - HD3 LYS 26 OK 21 98 - 22 - 572=4, 572/1.8=3...(8) HG13 ILE 22 - HD2 LYS 26 OK 21 98 - 22 - 572=4, 572/1.8=3...(8) HG13 ILE 22 - HD3 LYS 84 OK 20 99 - 20 - 572=4, 572/1.8=3...(8) HG13 ILE 22 - HD2 LYS 84 OK 20 99 - 20 - 572=4, 572/1.8=3...(8) QG1 VAL 50 - HG12 ILE 22 OK 20 90 - 22 - 581/2.1=3, 1649/4.6=2...(10) QG1 VAL 50 - HD3 LYS 84 lone 9 88 - 10 - 2.1/8159=1, ~8155=1 QG1 VAL 50 - HD2 LYS 84 lone 9 88 - 10 - 2.1/8159=1, ~8155=1 QD1 LEU 29 - HG12 ILE 22 lone 8 97 - 8 - 581/2.1=1 QG1 VAL 50 - HD3 LYS 26 lone 5 87 - 6 - QG1 VAL 50 - HD2 LYS 26 lone 5 86 - 6 - HG13 ILE 38 - HD3 LYS 84 lone 4 85 - 4 - HG13 ILE 38 - HD2 LYS 84 lone 4 84 - 4 - HG13 ILE 38 - HD3 LYS 26 lone 3 83 - 4 - HG13 ILE 38 - HD2 LYS 26 lone 3 82 - 4 - QG2 ILE 19 - HD3 LYS 84 lone 3 95 - 3 - QG2 ILE 19 - HD2 LYS 84 lone 3 95 - 3 - QG2 ILE 19 - HD3 LYS 26 lone 3 93 - 3 - QG2 ILE 19 - HD2 LYS 26 lone 3 93 - 3 - QD1 LEU 29 - HD3 LYS 84 lone 2 95 - 3 - QD1 LEU 29 - HD2 LYS 84 lone 2 95 - 3 - QD1 LEU 29 - HD3 LYS 26 lone 1 93 - 1 - QD1 LEU 29 - HD2 LYS 26 lone 1 93 - 1 - Peak 566 from cnoeabs.peaks (0.76, 1.66, 28.82 ppm; 3.20 A): 2 out of 30 assignments used, quality = 1.00: * QD1 ILE 22 + HG12 ILE 22 OK 100 100 - 100 - 2.1=100 QG2 ILE 38 + HG12 ILE 22 OK 51 99 - 52 - 574/1.8=7, 558/3.2=5...(25) HG3 LYS 51 - HG12 ILE 22 OK 40 100 - 40 - 574/1.8=5, 550/2.9=4...(17) HG2 LYS 51 - HG12 ILE 22 OK 39 99 - 40 - 574/1.8=5, 550/2.9=4...(17) QD1 ILE 22 - HD3 LYS 26 OK 27 98 - 27 - 580=4, 3.0/563=3...(11) QD1 ILE 22 - HD2 LYS 26 OK 27 98 - 27 - 580=4, 3.0/563=3...(11) QD1 ILE 22 - HD3 LYS 84 OK 26 99 - 26 - 580=4, 580/1.8=3...(12) QD1 ILE 22 - HD2 LYS 84 OK 26 99 - 26 - 580=4, 580/1.8=3...(12) QD2 LEU 20 - HG12 ILE 22 OK 25 99 - 25 - 574/1.8=4, 550/2.9=2...(11) QG2 ILE 38 - HD3 LYS 84 lone 8 98 - 8 - QG2 ILE 38 - HD2 LYS 84 lone 8 98 - 8 - QD1 LEU 17 - HG12 ILE 22 lone 7 78 - 8 - QG2 ILE 38 - HD3 LYS 26 lone 6 97 - 7 - QG2 ILE 38 - HD2 LYS 26 lone 6 96 - 6 - QD2 LEU 20 - HD3 LYS 84 lone 5 98 - 5 - QD2 LEU 20 - HD2 LYS 84 lone 5 98 - 5 - QD1 LEU 17 - HD3 LYS 84 lone 4 76 - 5 - QD1 LEU 17 - HD2 LYS 84 lone 4 76 - 5 - HG3 LYS 51 - HD3 LYS 84 lone 4 99 - 4 - HG3 LYS 51 - HD2 LYS 84 lone 4 98 - 4 - HG2 LYS 51 - HD3 LYS 84 lone 4 98 - 4 - HG2 LYS 51 - HD2 LYS 84 lone 4 98 - 4 - QD2 LEU 20 - HD3 LYS 26 lone 3 97 - 3 - QD2 LEU 20 - HD2 LYS 26 lone 2 97 - 3 - HG3 LYS 51 - HD3 LYS 26 lone 2 98 - 2 - HG2 LYS 51 - HD3 LYS 26 lone 2 97 - 2 - HG3 LYS 51 - HD2 LYS 26 lone 2 97 - 2 - HG2 LYS 51 - HD2 LYS 26 lone 2 97 - 2 - QD1 LEU 17 - HD3 LYS 26 lone 2 74 - 2 - QD1 LEU 17 - HD2 LYS 26 lone 2 74 - 2 - Peak 567 from cnoeabs.peaks (8.14, 1.66, 28.82 ppm; 5.02 A): 2 out of 25 assignments used, quality = 0.96: * H HIS 23 + HG12 ILE 22 OK 90 100 - 90 - 6227/3.2=41, 6226/2.9=28...(11) H ALA 39 + HG12 ILE 22 OK 57 96 - 60 - 583/2.1=11, 551/2.9=10...(15) H HIS 23 - HD3 LYS 26 OK 39 98 - 40 - 6231/4.7=7, 6228=5...(16) H HIS 23 - HD2 LYS 26 OK 39 98 - 40 - 6231/4.7=7, 6228=5...(16) H SER 24 - HG12 ILE 22 OK 33 63 - 53 - 7525/3.2=17, 6242/3.8=8...(10) H ALA 15 - HG12 ILE 22 OK 28 100 - 28 - 583/2.1=5, 551/2.9=5...(7) H HIS 23 - HD3 LYS 84 OK 26 99 - 26 - 4.3/563=5, 3.6/536=4...(6) H HIS 23 - HD2 LYS 84 OK 26 99 - 26 - 4.3/563=5, 3.6/536=4...(6) H VAL 53 - HG12 ILE 22 OK 18 57 - 32 - 3.0/8206=4, 4.0/8228=4...(12) H SER 24 - HD3 LYS 26 OK 14 59 - 24 - 6274/6.0=7, 6244/4.7=5...(7) H SER 24 - HD2 LYS 26 OK 14 59 - 24 - 6274/6.0=7, 6244/4.7=5...(7) H ALA 39 - HD3 LYS 84 OK 14 94 - 14 - 6515/3.0=2, 6515/3.0=2 H ALA 39 - HD2 LYS 84 OK 14 94 - 14 - 6515/3.0=2, 6515/3.0=2 H VAL 53 - HD3 LYS 84 OK 10 55 - 18 - 3.0/8206=3, 4.0/8228=3...(7) H VAL 53 - HD2 LYS 84 OK 10 55 - 18 - 3.0/8206=3, 4.0/8228=3...(7) H ALA 39 - HD3 LYS 26 lone 9 92 - 10 - H ALA 39 - HD2 LYS 26 lone 9 92 - 10 - H VAL 53 - HD3 LYS 26 poor 8 54 - 15 - 3.0/8206=2, 4.0/8228=2...(7) H VAL 53 - HD2 LYS 26 poor 8 53 - 15 - 3.0/8206=2, 4.0/8228=2...(7) H SER 24 - HD3 LYS 84 poor 7 61 - 11 - 4.6/6228=2, 4.6/7533=1 H SER 24 - HD2 LYS 84 poor 7 61 - 11 - 4.6/6228=2, 4.6/7533=1 H ALA 15 - HD3 LYS 26 lone 5 98 - 5 - 6080/6.0=1 H ALA 15 - HD2 LYS 26 lone 5 98 - 5 - 6080/6.0=1 H ALA 15 - HD3 LYS 84 lone 4 99 - 4 - H ALA 15 - HD2 LYS 84 lone 4 99 - 4 - Peak 568 from cnoeabs.peaks (7.92, 1.01, 28.82 ppm; 4.08 A): 2 out of 3 assignments used, quality = 0.98: * H ILE 22 + HG13 ILE 22 OK 96 100 - 96 - 4.6=71, 6213/3.2=30...(15) H LYS 51 + HG13 ILE 22 OK 58 90 - 64 - 576/2.1=12, 544/2.9=10...(18) H THR 55 - HG13 ILE 22 OK 13 78 - 16 - 576/2.1=4, 544/2.9=2...(6) Peak 569 from cnoeabs.peaks (3.61, 1.01, 28.82 ppm; 3.54 A): 2 out of 4 assignments used, quality = 0.98: * HA ILE 22 + HG13 ILE 22 OK 97 100 - 97 - 3.8=83, 535/3.2=29...(17) HA ILE 38 + HG13 ILE 22 OK 49 93 - 53 - 577/2.1=8, 545/2.9=7...(19) HA LYS 21 - HG13 ILE 22 OK 42 97 - 43 - 3.6/568=11, 577/2.1=7...(11) HA2 GLY 44 - HG13 ILE 22 lone 2 60 - 3 - Peak 570 from cnoeabs.peaks (1.73, 1.01, 28.82 ppm; 3.64 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 22 + HG13 ILE 22 OK 100 100 - 100 - 2.9=100 HB3 LEU 62 - HG13 ILE 22 OK 31 99 - 32 - 578/2.1=5, 554/3.2=4...(10) HB2 LEU 62 - HG13 ILE 22 OK 31 98 - 32 - 578/2.1=5, 554/3.2=4...(10) HB3 LEU 41 - HG13 ILE 22 OK 21 96 - 22 - 1397/3.8=4, 554/3.2=4...(9) HB2 MET 76 - HG13 ILE 22 OK 13 93 - 13 - 578/2.1=2, 6212/4.6=2...(5) HB2 MET 42 - HG13 ILE 22 OK 12 89 - 13 - 578/2.1=2, ~8028=1...(6) HG2 ARG 31 - HG13 ILE 22 lone 4 76 - 5 - Peak 571 from cnoeabs.peaks (0.39, 1.01, 28.82 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 22 + HG13 ILE 22 OK 100 100 - 100 - 3.2=100 Peak 572 from cnoeabs.peaks (1.66, 1.01, 28.82 ppm; 2.76 A): 1 out of 11 assignments used, quality = 1.00: * HG12 ILE 22 + HG13 ILE 22 OK 100 100 - 100 - 1.8=100 HB2 LYS 51 - HG13 ILE 22 OK 21 71 - 30 - 4.0/568=3, 3.0/8185=3...(15) HD3 LYS 26 - HG13 ILE 22 OK 20 99 - 20 - 565=3, 563/3.2=2...(8) HD2 LYS 26 - HG13 ILE 22 OK 20 99 - 20 - 565=3, 580/2.1=2...(8) HD3 LYS 84 - HG13 ILE 22 OK 19 100 - 19 - 565=3, 580/2.1=2...(8) HD2 LYS 84 - HG13 ILE 22 OK 19 100 - 19 - 565=3, 580/2.1=2...(8) HB2 LYS 37 - HG13 ILE 22 OK 10 99 - 10 - 4.1/6498=2, 580/2.1=1 HB3 LYS 37 - HG13 ILE 22 lone 10 100 - 10 - 4.1/6498=2, 580/2.1=1 HG LEU 62 - HG13 ILE 22 poor 7 60 - 12 - 3.0/570=2, 3.0/570=2 HB2 LYS 26 - HG13 ILE 22 lone 6 63 - 9 - QB ALA 77 - HG13 ILE 22 lone 5 99 - 5 - Peak 573 from cnoeabs.peaks (1.01, 1.01, 28.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 22 + HG13 ILE 22 OK 100 100 - 100 Peak 574 from cnoeabs.peaks (0.76, 1.01, 28.82 ppm; 3.20 A): 2 out of 6 assignments used, quality = 1.00: * QD1 ILE 22 + HG13 ILE 22 OK 100 100 - 100 - 2.1=100 QG2 ILE 38 + HG13 ILE 22 OK 53 99 - 54 - 1307=5, 3.2/569=5...(26) HG3 LYS 51 - HG13 ILE 22 OK 42 100 - 43 - 4.0/8185=4, 5.0/568=4...(20) HG2 LYS 51 - HG13 ILE 22 OK 42 99 - 43 - 4.0/8185=4, 5.0/568=4...(20) QD2 LEU 20 - HG13 ILE 22 OK 31 99 - 31 - 2.1/7441=3, 550/2.9=2...(15) QD1 LEU 17 - HG13 ILE 22 lone 7 78 - 9 - Peak 575 from cnoeabs.peaks (8.14, 1.01, 28.82 ppm; 5.82 A): 3 out of 5 assignments used, quality = 0.99: * H HIS 23 + HG13 ILE 22 OK 96 100 - 96 - 6227/3.2=48, 6226/2.9=30...(23) H ALA 39 + HG13 ILE 22 OK 70 96 - 74 - 583/2.1=12, 3.6/569=12...(18) H SER 24 + HG13 ILE 22 OK 45 63 - 72 - 7525/3.2=22, 4.6/6229=12...(15) H ALA 15 - HG13 ILE 22 OK 35 100 - 34 - 583/2.1=6, 551/2.9=5...(7) H VAL 53 - HG13 ILE 22 OK 17 57 - 29 - 6692/4.6=5, 8237/2.1=4...(10) Peak 576 from cnoeabs.peaks (7.92, 0.76, 12.94 ppm; 4.04 A): 2 out of 3 assignments used, quality = 0.97: * H ILE 22 + QD1 ILE 22 OK 94 100 - 94 - 4.9=55, 4.0/579=31...(17) H LYS 51 + QD1 ILE 22 OK 57 90 - 63 - 568/2.1=12, 544/3.2=9...(20) H THR 55 - QD1 ILE 22 OK 17 78 - 22 - 568/2.1=3, 4.6/8268=2...(10) Peak 577 from cnoeabs.peaks (3.61, 0.76, 12.94 ppm; 3.99 A): 3 out of 4 assignments used, quality = 1.00: * HA ILE 22 + QD1 ILE 22 OK 99 100 - 99 - 4.2=89, 3.2/579=38...(16) HA ILE 38 + QD1 ILE 22 OK 62 93 - 66 - 569/2.1=10, 1285=9...(21) HA LYS 21 + QD1 ILE 22 OK 51 97 - 52 - 3.6/576=14, 569/2.1=9...(11) HA2 GLY 44 - QD1 ILE 22 lone 2 60 - 4 - Peak 578 from cnoeabs.peaks (1.73, 0.76, 12.94 ppm; 3.22 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 22 + QD1 ILE 22 OK 100 100 - 100 - 3.2=99, 2.1/579=36...(15) HB3 LEU 62 - QD1 ILE 22 OK 24 99 - 25 - 570/2.1=4, 554/3.0=3...(8) HB2 LEU 62 - QD1 ILE 22 OK 24 98 - 25 - 570/2.1=4, 554/3.0=3...(8) HB3 LEU 41 - QD1 ILE 22 OK 17 96 - 18 - 554/3.0=3, 570/2.1=3...(7) HB2 MET 42 - QD1 ILE 22 OK 11 89 - 12 - 4.3/8022=2, 570/2.1=1...(5) HB2 MET 76 - QD1 ILE 22 OK 10 93 - 11 - 570/2.1=2, 554/3.0=1...(5) HG2 ARG 31 - QD1 ILE 22 lone 3 76 - 3 - Peak 579 from cnoeabs.peaks (0.39, 0.76, 12.94 ppm; 2.85 A): 1 out of 1 assignment used, quality = 0.93: * QG2 ILE 22 + QD1 ILE 22 OK 93 100 - 93 - 3.0=86, 2.1/578=13...(15) Peak 580 from cnoeabs.peaks (1.66, 0.76, 12.94 ppm; 2.98 A): 1 out of 11 assignments used, quality = 1.00: * HG12 ILE 22 + QD1 ILE 22 OK 100 100 - 100 - 2.1=100 HB2 LYS 51 - QD1 ILE 22 OK 22 71 - 31 - 4.0/576=4, 1.8/1682=3...(15) HD3 LYS 26 - QD1 ILE 22 OK 22 99 - 22 - 563/3.0=3, 572/2.1=3...(10) HD2 LYS 26 - QD1 ILE 22 OK 21 99 - 22 - 563/3.0=3, 572/2.1=3...(10) HD3 LYS 84 - QD1 ILE 22 OK 21 100 - 21 - 572/2.1=3, 563/3.0=2...(10) HD2 LYS 84 - QD1 ILE 22 OK 21 100 - 21 - 572/2.1=3, 563/3.0=2...(10) HB3 LYS 37 - QD1 ILE 22 OK 14 100 - 14 - 4.1/6496=2, 572/2.1=1...(4) HB2 LYS 37 - QD1 ILE 22 OK 14 99 - 14 - 4.1/6496=2, 572/2.1=1...(4) HG LEU 62 - QD1 ILE 22 poor 8 60 - 14 - 3.0/578=3, 3.0/578=3...(4) QB ALA 77 - QD1 ILE 22 lone 8 99 - 8 - HB2 LYS 26 - QD1 ILE 22 lone 6 63 - 10 - ~7497=1, 3.7/566=1 Peak 581 from cnoeabs.peaks (1.01, 0.76, 12.94 ppm; 2.87 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 22 + QD1 ILE 22 OK 100 100 - 100 - 2.1=100 QG2 ILE 19 + QD1 ILE 22 OK 52 97 - 54 - 3.1/7498=7, 3.2/7486=7...(20) HG13 ILE 38 - QD1 ILE 22 OK 33 87 - 38 - 2.1/1329=4, 3.8/577=3...(17) QG1 VAL 50 - QD1 ILE 22 OK 28 90 - 31 - 8177=4, 4.4/576=3...(14) QD1 LEU 29 - QD1 ILE 22 lone 10 97 - 10 - 557/3.0=1 Peak 582 from cnoeabs.peaks (0.76, 0.76, 12.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 22 + QD1 ILE 22 OK 100 100 - 100 Peak 583 from cnoeabs.peaks (8.14, 0.76, 12.94 ppm; 4.71 A): 2 out of 5 assignments used, quality = 0.96: * H HIS 23 + QD1 ILE 22 OK 91 100 - 91 - 6227/3.0=40, 6226/3.2=25...(20) H ALA 39 + QD1 ILE 22 OK 60 96 - 62 - 3.6/577=10, 551/3.2=8...(16) H SER 24 - QD1 ILE 22 OK 34 63 - 54 - 7525/3.0=16, 4.6/6230=7...(11) H ALA 15 - QD1 ILE 22 OK 27 100 - 26 - 551/3.2=4, 559/3.0=4...(7) H VAL 53 - QD1 ILE 22 OK 20 57 - 35 - 4.0/7498=6, 4.0/8216=4...(14) Peak 584 from cnoeabs.peaks (8.14, 4.49, 59.10 ppm; 3.98 A): 2 out of 5 assignments used, quality = 1.00: * H HIS 23 + HA HIS 23 OK 100 100 - 100 - 3.0=100 H SER 24 + HA HIS 23 OK 63 63 - 100 - 3.6=100 H ALA 39 - HA HIS 23 lone 8 96 - 8 - 559/7508=2, ~1334=1, ~1339=1 H ALA 15 - HA HIS 23 lone 5 100 - 5 - 559/7508=1 H VAL 53 - HA HIS 23 lone 2 57 - 3 - Peak 585 from cnoeabs.peaks (4.49, 4.49, 59.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 23 + HA HIS 23 OK 100 100 - 100 Peak 586 from cnoeabs.peaks (3.31, 4.49, 59.10 ppm; 3.42 A): 2 out of 3 assignments used, quality = 1.00: HB3 HIS 23 + HA HIS 23 OK 100 100 - 100 - 3.0=100 * HB2 HIS 23 + HA HIS 23 OK 100 100 - 100 - 3.0=100 HD3 ARG 66 - HA HIS 23 lone 1 78 - 2 - Peak 587 from cnoeabs.peaks (3.31, 4.49, 59.10 ppm; 3.42 A): 2 out of 3 assignments used, quality = 1.00: * HB3 HIS 23 + HA HIS 23 OK 100 100 - 100 - 3.0=100 HB2 HIS 23 + HA HIS 23 OK 100 100 - 100 - 3.0=100 HD3 ARG 66 - HA HIS 23 lone 1 78 - 2 - Peak 588 from cnoeabs.peaks (7.16, 4.49, 59.10 ppm; 4.72 A): 2 out of 5 assignments used, quality = 0.97: * HD2 HIS 23 + HA HIS 23 OK 91 100 - 91 - 4.9=88, 6234/3.0=14...(4) H ARG 25 + HA HIS 23 OK 66 100 - 66 - 6258=24, 6247/3.6=22...(8) QD PHE 74 - HA HIS 23 OK 15 97 - 16 - 6237/3.0=5, 6252/3.6=4...(5) HZ PHE 74 - HA HIS 23 OK 13 98 - 13 - 6237/3.0=4, 6252/3.6=4...(5) QD TYR 60 - HA HIS 23 lone 9 95 - 10 - 6234/3.0=2, 6247/3.6=2 Peak 590 from cnoeabs.peaks (8.16, 4.49, 59.10 ppm; 3.85 A): 2 out of 6 assignments used, quality = 1.00: * H SER 24 + HA HIS 23 OK 100 100 - 100 - 3.6=100 H HIS 23 + HA HIS 23 OK 63 63 - 100 - 3.0=100 H VAL 53 - HA HIS 23 lone 3 100 - 3 - HE22 GLN 71 - HA HIS 23 lone 2 97 - 2 - H THR 30 - HA HIS 23 lone 2 93 - 2 - H ALA 15 - HA HIS 23 lone 2 57 - 3 - Peak 593 from cnoeabs.peaks (2.05, 4.49, 59.10 ppm; 5.12 A): 3 out of 12 assignments used, quality = 0.66: * HB3 LYS 26 + HA HIS 23 OK 46 100 - 46 - 715=10, 4.0/6273=10...(16) HB3 ARG 25 + HA HIS 23 OK 30 90 - 34 - 4.0/6258=17, 4.4/6273=9...(4) HB3 MET 27 + HA HIS 23 OK 11 83 - 13 - 7517/3.6=6, 4.0/6296=4 HB3 GLU 40 - HA HIS 23 lone 9 97 - 9 - ~6221=3, ~140=1, 7517/3.6=1 HG LEU 41 - HA HIS 23 lone 6 98 - 6 - ~6226=3, 7517/3.6=1 HB2 LYS 80 - HA HIS 23 lone 6 100 - 6 - 7517/3.6=1 HG3 GLU 56 - HA HIS 23 lone 5 98 - 5 - 7517/3.6=2 HG2 PRO 43 - HA HIS 23 lone 3 95 - 3 - HB2 GLU 72 - HA HIS 23 lone 2 100 - 2 - HB3 ARG 65 - HA HIS 23 lone 2 97 - 2 - HG3 GLU 13 - HA HIS 23 lone 2 78 - 2 - HB3 PRO 43 - HA HIS 23 lone 1 68 - 2 - Peak 594 from cnoeabs.peaks (3.89, 3.31, 29.90 ppm; 5.19 A): 4 out of 14 assignments used, quality = 0.84: * HA LEU 20 + HB2 HIS 23 OK 55 100 - 55 - 385=21, 384/1.8=19...(6) HA LEU 20 + HB3 HIS 23 OK 55 100 - 55 - 385=21, 384/1.8=19...(6) HA GLU 14 + HB2 HIS 23 OK 12 100 - 12 - 6221/4.0=6, 6239/4.7=4 HA GLU 14 + HB3 HIS 23 OK 12 100 - 12 - 6221/4.0=6, 6239/4.7=4 HA GLU 56 - HB2 HIS 23 lone 10 97 - 10 - 6239/4.7=4, 6221/4.0=3 HA GLU 56 - HB3 HIS 23 lone 10 97 - 10 - 6239/4.7=4, 6221/4.0=3 HA GLU 40 - HB3 HIS 23 poor 9 85 - 11 - 6221/4.0=5, 6239/4.7=3, ~593=1 HA GLU 40 - HB2 HIS 23 poor 9 85 - 11 - 6221/4.0=5, 6239/4.7=3, ~593=1 HA2 GLY 52 - HB3 HIS 23 lone 8 90 - 9 - 6239/4.7=4, 6221/4.0=3 HA2 GLY 52 - HB2 HIS 23 lone 8 90 - 9 - 6239/4.7=4, 6221/4.0=3 HA VAL 67 - HB3 HIS 23 lone 7 100 - 7 - 6239/4.7=3, 6221/4.0=2 HA VAL 67 - HB2 HIS 23 lone 7 100 - 7 - 6239/4.7=3, 6221/4.0=2 HB2 SER 46 - HB2 HIS 23 lone 4 90 - 4 - 6239/4.7=2 HB2 SER 46 - HB3 HIS 23 lone 4 90 - 4 - 6239/4.7=2 Peak 595 from cnoeabs.peaks (8.14, 3.31, 29.90 ppm; 3.82 A): 2 out of 10 assignments used, quality = 0.99: * H HIS 23 + HB2 HIS 23 OK 92 100 - 92 - 4.0=87, 6233/1.8=21...(7) H HIS 23 + HB3 HIS 23 OK 92 100 - 92 - 4.0=87, 6233/1.8=21...(7) H SER 24 - HB3 HIS 23 OK 42 63 - 68 - 4.7=55, 6246/1.8=11...(6) H SER 24 - HB2 HIS 23 OK 42 63 - 68 - 4.7=55, 6246/1.8=11...(6) H ALA 39 - HB2 HIS 23 lone 7 96 - 7 - 584/3.0=1, 4.3/7504=1 H ALA 39 - HB3 HIS 23 lone 7 96 - 7 - 584/3.0=1, 4.3/7504=1 H ALA 15 - HB3 HIS 23 lone 5 100 - 5 - H ALA 15 - HB2 HIS 23 lone 5 100 - 5 - H VAL 53 - HB3 HIS 23 lone 2 57 - 3 - H VAL 53 - HB2 HIS 23 lone 2 57 - 3 - Peak 596 from cnoeabs.peaks (4.49, 3.31, 29.90 ppm; 3.82 A): 2 out of 6 assignments used, quality = 1.00: HA HIS 23 + HB3 HIS 23 OK 100 100 - 100 - 3.0=100 * HA HIS 23 + HB2 HIS 23 OK 100 100 - 100 - 3.0=100 HA LYS 26 - HB3 HIS 23 OK 21 87 - 25 - 6231/4.0=5, 6244/4.7=4...(9) HA LYS 26 - HB2 HIS 23 OK 21 87 - 25 - 6231/4.0=5, 6244/4.7=4...(9) HA ALA 45 - HB3 HIS 23 lone 4 100 - 3 - HA ALA 45 - HB2 HIS 23 lone 4 100 - 3 - Peak 597 from cnoeabs.peaks (3.31, 3.31, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 HIS 23 + HB3 HIS 23 OK 100 100 - 100 * HB2 HIS 23 + HB2 HIS 23 OK 100 100 - 100 Peak 598 from cnoeabs.peaks (3.31, 3.31, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 HIS 23 + HB3 HIS 23 OK 100 100 - 100 HB2 HIS 23 + HB2 HIS 23 OK 100 100 - 100 Reference assignment not found: HB3 HIS 23 - HB2 HIS 23 Peak 599 from cnoeabs.peaks (7.16, 3.31, 29.90 ppm; 4.35 A): 2 out of 10 assignments used, quality = 1.00: HD2 HIS 23 + HB3 HIS 23 OK 100 100 - 100 - 4.0=100 * HD2 HIS 23 + HB2 HIS 23 OK 100 100 - 100 - 4.0=100 H ARG 25 - HB3 HIS 23 OK 41 100 - 41 - 6258/3.0=15, 6247/4.7=15...(5) H ARG 25 - HB2 HIS 23 OK 41 100 - 41 - 6258/3.0=15, 6247/4.7=15...(5) QD PHE 74 - HB2 HIS 23 OK 12 97 - 12 - 6237/4.0=3, 6252/4.7=3...(4) QD PHE 74 - HB3 HIS 23 OK 12 97 - 12 - 6237/4.0=3, 6252/4.7=3...(4) HZ PHE 74 - HB3 HIS 23 OK 11 98 - 11 - 6237/4.0=3, 6252/4.7=3 HZ PHE 74 - HB2 HIS 23 OK 11 98 - 11 - 6237/4.0=3, 6252/4.7=3 QD TYR 60 - HB2 HIS 23 lone 7 95 - 7 - 6234/4.0=2, 6247/4.7=2 QD TYR 60 - HB3 HIS 23 lone 7 95 - 7 - 6234/4.0=2, 6247/4.7=2 Peak 601 from cnoeabs.peaks (8.16, 3.31, 29.90 ppm; 3.79 A): 4 out of 12 assignments used, quality = 0.98: * H SER 24 + HB2 HIS 23 OK 70 100 - 70 - 4.7=54, 6246/1.8=17...(7) H SER 24 + HB3 HIS 23 OK 70 100 - 70 - 4.7=54, 6246/1.8=17...(7) H HIS 23 + HB3 HIS 23 OK 56 63 - 90 - 4.0=85, 6233/1.8=13...(6) H HIS 23 + HB2 HIS 23 OK 56 63 - 90 - 4.0=85, 6233/1.8=13...(6) H VAL 53 - HB2 HIS 23 lone 3 100 - 3 - H VAL 53 - HB3 HIS 23 lone 3 100 - 3 - H THR 30 - HB3 HIS 23 lone 2 93 - 2 - H THR 30 - HB2 HIS 23 lone 2 93 - 2 - HE22 GLN 71 - HB2 HIS 23 lone 2 97 - 2 - HE22 GLN 71 - HB3 HIS 23 lone 2 97 - 2 - H ALA 15 - HB2 HIS 23 lone 2 57 - 3 - H ALA 15 - HB3 HIS 23 lone 2 57 - 3 - Peak 602 from cnoeabs.peaks (3.89, 3.31, 29.90 ppm; 5.19 A): 4 out of 14 assignments used, quality = 0.84: HA LEU 20 + HB2 HIS 23 OK 55 100 - 55 - 385=21, 384/1.8=19...(6) * HA LEU 20 + HB3 HIS 23 OK 55 100 - 55 - 385=21, 384/1.8=19...(6) HA GLU 14 + HB2 HIS 23 OK 12 100 - 12 - 6221/4.0=6, 6239/4.7=4 HA GLU 14 + HB3 HIS 23 OK 12 100 - 12 - 6221/4.0=6, 6239/4.7=4 HA GLU 56 - HB2 HIS 23 lone 10 97 - 10 - 6239/4.7=4, 6221/4.0=3 HA GLU 56 - HB3 HIS 23 lone 10 97 - 10 - 6239/4.7=4, 6221/4.0=3 HA GLU 40 - HB3 HIS 23 poor 9 85 - 11 - 6221/4.0=5, 6239/4.7=3, ~593=1 HA GLU 40 - HB2 HIS 23 poor 9 85 - 11 - 6221/4.0=5, 6239/4.7=3, ~593=1 HA2 GLY 52 - HB3 HIS 23 lone 8 90 - 9 - 6239/4.7=4, 6221/4.0=3 HA2 GLY 52 - HB2 HIS 23 lone 8 90 - 9 - 6239/4.7=4, 6221/4.0=3 HA VAL 67 - HB3 HIS 23 lone 7 100 - 7 - 6239/4.7=3, 6221/4.0=2 HA VAL 67 - HB2 HIS 23 lone 7 100 - 7 - 6239/4.7=3, 6221/4.0=2 HB2 SER 46 - HB2 HIS 23 lone 4 90 - 4 - 6239/4.7=2 HB2 SER 46 - HB3 HIS 23 lone 4 90 - 4 - 6239/4.7=2 Peak 603 from cnoeabs.peaks (8.14, 3.31, 29.90 ppm; 3.82 A): 2 out of 10 assignments used, quality = 0.99: H HIS 23 + HB2 HIS 23 OK 92 100 - 92 - 4.0=87, 6233/1.8=21...(7) * H HIS 23 + HB3 HIS 23 OK 92 100 - 92 - 4.0=87, 6233/1.8=21...(7) H SER 24 - HB3 HIS 23 OK 42 63 - 68 - 4.7=55, 6246/1.8=11...(6) H SER 24 - HB2 HIS 23 OK 42 63 - 68 - 4.7=55, 6246/1.8=11...(6) H ALA 39 - HB2 HIS 23 lone 7 96 - 7 - 584/3.0=1, 4.3/7504=1 H ALA 39 - HB3 HIS 23 lone 7 96 - 7 - 584/3.0=1, 4.3/7504=1 H ALA 15 - HB3 HIS 23 lone 5 100 - 5 - H ALA 15 - HB2 HIS 23 lone 5 100 - 5 - H VAL 53 - HB3 HIS 23 lone 2 57 - 3 - H VAL 53 - HB2 HIS 23 lone 2 57 - 3 - Peak 604 from cnoeabs.peaks (4.49, 3.31, 29.90 ppm; 3.82 A): 2 out of 6 assignments used, quality = 1.00: * HA HIS 23 + HB3 HIS 23 OK 100 100 - 100 - 3.0=100 HA HIS 23 + HB2 HIS 23 OK 100 100 - 100 - 3.0=100 HA LYS 26 - HB3 HIS 23 OK 21 87 - 25 - 6231/4.0=5, 6244/4.7=4...(9) HA LYS 26 - HB2 HIS 23 OK 21 87 - 25 - 6231/4.0=5, 6244/4.7=4...(9) HA ALA 45 - HB3 HIS 23 lone 4 100 - 3 - HA ALA 45 - HB2 HIS 23 lone 4 100 - 3 - Peak 605 from cnoeabs.peaks (3.31, 3.31, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 HIS 23 + HB3 HIS 23 OK 100 100 - 100 HB2 HIS 23 + HB2 HIS 23 OK 100 100 - 100 Reference assignment not found: HB2 HIS 23 - HB3 HIS 23 Peak 606 from cnoeabs.peaks (3.31, 3.31, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 HIS 23 + HB3 HIS 23 OK 100 100 - 100 HB2 HIS 23 + HB2 HIS 23 OK 100 100 - 100 Peak 607 from cnoeabs.peaks (7.16, 3.31, 29.90 ppm; 4.35 A): 2 out of 10 assignments used, quality = 1.00: * HD2 HIS 23 + HB3 HIS 23 OK 100 100 - 100 - 4.0=100 HD2 HIS 23 + HB2 HIS 23 OK 100 100 - 100 - 4.0=100 H ARG 25 - HB3 HIS 23 OK 41 100 - 41 - 6258/3.0=15, 6247/4.7=15...(5) H ARG 25 - HB2 HIS 23 OK 41 100 - 41 - 6258/3.0=15, 6247/4.7=15...(5) QD PHE 74 - HB2 HIS 23 OK 12 97 - 12 - 6237/4.0=3, 6252/4.7=3...(4) QD PHE 74 - HB3 HIS 23 OK 12 97 - 12 - 6237/4.0=3, 6252/4.7=3...(4) HZ PHE 74 - HB3 HIS 23 OK 11 98 - 11 - 6237/4.0=3, 6252/4.7=3 HZ PHE 74 - HB2 HIS 23 OK 11 98 - 11 - 6237/4.0=3, 6252/4.7=3 QD TYR 60 - HB2 HIS 23 lone 7 95 - 7 - 6234/4.0=2, 6247/4.7=2 QD TYR 60 - HB3 HIS 23 lone 7 95 - 7 - 6234/4.0=2, 6247/4.7=2 Peak 609 from cnoeabs.peaks (8.16, 3.31, 29.90 ppm; 3.79 A): 4 out of 12 assignments used, quality = 0.98: H SER 24 + HB2 HIS 23 OK 70 100 - 70 - 4.7=54, 6246/1.8=17...(7) * H SER 24 + HB3 HIS 23 OK 70 100 - 70 - 4.7=54, 6246/1.8=17...(7) H HIS 23 + HB3 HIS 23 OK 56 63 - 90 - 4.0=85, 6233/1.8=13...(6) H HIS 23 + HB2 HIS 23 OK 56 63 - 90 - 4.0=85, 6233/1.8=13...(6) H VAL 53 - HB2 HIS 23 lone 3 100 - 3 - H VAL 53 - HB3 HIS 23 lone 3 100 - 3 - H THR 30 - HB3 HIS 23 lone 2 93 - 2 - H THR 30 - HB2 HIS 23 lone 2 93 - 2 - HE22 GLN 71 - HB2 HIS 23 lone 2 97 - 2 - HE22 GLN 71 - HB3 HIS 23 lone 2 97 - 2 - H ALA 15 - HB2 HIS 23 lone 2 57 - 3 - H ALA 15 - HB3 HIS 23 lone 2 57 - 3 - Peak 610 from cnoeabs.peaks (8.16, 4.74, 59.10 ppm; 6.50 A): 2 out of 6 assignments used, quality = 1.00: * H SER 24 + HA SER 24 OK 100 100 - 100 - 3.0=100 H THR 30 + HA SER 24 OK 64 93 - 69 - 4.6/871=15, 4.6/879=15...(17) HE22 GLN 71 - HA SER 24 OK 24 97 - 25 - 616/3.0=4, 6259/3.6=4...(8) H VAL 53 - HA SER 24 OK 20 100 - 20 - 6259/3.6=4, 616/3.0=3...(5) H HIS 23 - HA SER 24 OK 19 63 - 31 - 6257/3.6=13, 616/3.0=6...(5) H ALA 15 - HA SER 24 lone 4 57 - 7 - 6257/3.6=2 Peak 611 from cnoeabs.peaks (4.74, 4.74, 59.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 24 + HA SER 24 OK 100 100 - 100 Peak 613 from cnoeabs.peaks (4.06, 4.74, 59.10 ppm; 5.53 A): 1 out of 6 assignments used, quality = 1.00: * HB3 SER 24 + HA SER 24 OK 100 100 - 100 - 3.0=100 HA MET 76 - HA SER 24 OK 25 96 - 26 - 6262/3.6=6, 6251/3.0=4...(9) HA THR 30 - HA SER 24 OK 21 60 - 35 - 3.0/6354=10, ~622=5...(12) HA ILE 33 - HA SER 24 OK 16 60 - 27 - 6262/3.6=4, 6251/3.0=4...(9) HA ALA 48 - HA SER 24 OK 11 78 - 13 - ~8108=3, 6262/3.6=2...(5) HA ALA 79 - HA SER 24 lone 5 60 - 8 - 6262/3.6=1 Peak 614 from cnoeabs.peaks (7.16, 4.74, 59.10 ppm; 5.52 A): 1 out of 5 assignments used, quality = 1.00: * H ARG 25 + HA SER 24 OK 100 100 - 100 - 3.6=100 QD PHE 74 - HA SER 24 OK 28 98 - 28 - 626/3.0=6, 620/3.0=6...(9) HD2 HIS 23 - HA SER 24 OK 26 100 - 26 - 6247/3.0=11, 620/3.0=5...(5) HZ PHE 74 - HA SER 24 OK 25 99 - 25 - 9005/3.0=5, 620/3.0=5...(7) QD TYR 60 - HA SER 24 OK 13 93 - 14 - 6247/3.0=3, 620/3.0=2...(4) Peak 615 from cnoeabs.peaks (3.62, 4.35, 64.32 ppm; 4.71 A): 3 out of 5 assignments used, quality = 0.95: * HA LYS 21 + HB2 SER 24 OK 81 100 - 81 - 8975/2.8=42, 441/1.8=15...(18) HA ILE 38 + HB2 SER 24 OK 57 100 - 58 - 4.1/7527=22, 621/1.8=10...(9) HA ILE 22 + HB2 SER 24 OK 44 97 - 45 - 6256/4.3=12, 6242/4.1=11...(8) HA2 GLY 47 - HB2 SER 24 OK 13 68 - 19 - 1.8/8101=4, 3.6/8108=4...(5) HA2 GLY 44 - HB2 SER 24 lone 6 85 - 7 - 6255/4.3=2, 6240/4.1=1 Peak 616 from cnoeabs.peaks (8.16, 4.35, 64.32 ppm; 4.30 A): 1 out of 6 assignments used, quality = 1.00: * H SER 24 + HB2 SER 24 OK 100 100 - 100 - 4.1=100 H THR 30 - HB2 SER 24 OK 34 93 - 36 - 3.6/617=9, 6354/3.0=8...(10) H HIS 23 - HB2 SER 24 OK 24 63 - 38 - 4.6/6250=16, 6257/4.3=7...(7) HE22 GLN 71 - HB2 SER 24 OK 17 97 - 17 - 8709/7527=6, 622/1.8=3...(4) H VAL 53 - HB2 SER 24 OK 11 100 - 11 - 6259/4.3=3, 622/1.8=2...(4) H ALA 15 - HB2 SER 24 lone 2 57 - 4 - Peak 617 from cnoeabs.peaks (4.74, 4.35, 64.32 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 24 + HB2 SER 24 OK 100 100 - 100 - 3.0=100 HA LEU 29 - HB2 SER 24 OK 37 97 - 39 - 623/1.8=10, 3.9/7623=7...(9) HB THR 70 - HB2 SER 24 lone 4 60 - 7 - 2.1/8652=1, 3.9/6948=1 Peak 618 from cnoeabs.peaks (4.35, 4.35, 64.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 24 + HB2 SER 24 OK 100 100 - 100 Peak 619 from cnoeabs.peaks (4.06, 4.35, 64.32 ppm; 2.96 A): 1 out of 6 assignments used, quality = 1.00: * HB3 SER 24 + HB2 SER 24 OK 100 100 - 100 - 1.8=100 HA MET 76 - HB2 SER 24 lone 8 96 - 8 - 6262/4.3=1, 613/3.0=1 HA THR 30 - HB2 SER 24 poor 7 60 - 12 - 3.0/616=3, ~622=2...(5) HA ALA 48 - HB2 SER 24 lone 4 78 - 5 - 2.9/8108=2 HA ILE 33 - HB2 SER 24 lone 3 60 - 5 - HA ALA 79 - HB2 SER 24 lone 1 60 - 2 - Peak 620 from cnoeabs.peaks (7.16, 4.35, 64.32 ppm; 4.51 A): 1 out of 5 assignments used, quality = 1.00: * H ARG 25 + HB2 SER 24 OK 100 100 - 100 - 4.3=100 QD PHE 74 - HB2 SER 24 OK 23 98 - 23 - 626/1.8=5, 6252/4.1=4...(8) HD2 HIS 23 - HB2 SER 24 OK 21 100 - 21 - 6247/4.1=8, 626/1.8=5...(4) HZ PHE 74 - HB2 SER 24 OK 19 99 - 20 - 626/1.8=5, 6252/4.1=3...(7) QD TYR 60 - HB2 SER 24 lone 9 93 - 10 - 626/1.8=2, 6247/4.1=2, 614/3.0=2 Peak 621 from cnoeabs.peaks (3.62, 4.06, 64.32 ppm; 5.06 A): 3 out of 5 assignments used, quality = 0.95: * HA LYS 21 + HB3 SER 24 OK 80 100 - 81 - 8975/2.8=45, 441=20...(12) HA ILE 38 + HB3 SER 24 OK 54 100 - 55 - 4.1/7529=13, 615/1.8=12...(8) HA ILE 22 + HB3 SER 24 OK 44 97 - 45 - 6256/4.3=13, 6242/4.1=12...(7) HA2 GLY 47 - HB3 SER 24 OK 13 68 - 18 - ~8101=4, 615/1.8=3...(6) HA2 GLY 44 - HB3 SER 24 lone 6 85 - 7 - 6255/4.3=2, 6240/4.1=1 Peak 622 from cnoeabs.peaks (8.16, 4.06, 64.32 ppm; 4.05 A): 1 out of 6 assignments used, quality = 0.99: * H SER 24 + HB3 SER 24 OK 99 100 - 99 - 4.1=98, 7512/2.8=38...(7) H THR 30 - HB3 SER 24 OK 30 93 - 33 - 3.6/623=8, 6354/3.0=7...(9) H HIS 23 - HB3 SER 24 OK 20 63 - 33 - 4.6/6251=16, 6257/4.3=6...(5) HE22 GLN 71 - HB3 SER 24 OK 13 97 - 13 - 616/1.8=3, 8709/7529=3...(4) H VAL 53 - HB3 SER 24 lone 9 100 - 9 - 6259/4.3=2, 616/1.8=2, 610/3.0=1 H ALA 15 - HB3 SER 24 lone 2 57 - 3 - Peak 623 from cnoeabs.peaks (4.74, 4.06, 64.32 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 24 + HB3 SER 24 OK 100 100 - 100 - 3.0=100 HA LEU 29 - HB3 SER 24 OK 35 97 - 37 - 617/1.8=9, 3.9/7624=7...(9) HB THR 70 - HB3 SER 24 lone 3 60 - 5 - 617/1.8=1 Peak 624 from cnoeabs.peaks (4.35, 4.06, 64.32 ppm; 2.90 A): 1 out of 7 assignments used, quality = 1.00: * HB2 SER 24 + HB3 SER 24 OK 100 100 - 100 - 1.8=100 HA MET 27 - HB3 SER 24 OK 11 60 - 18 - ~8976=3, ~8977=3...(10) HA VAL 69 - HB3 SER 24 poor 9 83 - 11 - ~9001=1, 6250/4.1=1...(5) HA ASP 18 - HB3 SER 24 lone 4 97 - 4 - HA LYS 84 - HB3 SER 24 lone 3 100 - 3 - HB3 SER 46 - HB3 SER 24 lone 3 100 - 2 - HA GLU 64 - HB3 SER 24 lone 1 63 - 2 - Peak 625 from cnoeabs.peaks (4.06, 4.06, 64.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 24 + HB3 SER 24 OK 100 100 - 100 Peak 626 from cnoeabs.peaks (7.16, 4.06, 64.32 ppm; 4.15 A): 1 out of 5 assignments used, quality = 0.94: * H ARG 25 + HB3 SER 24 OK 94 100 - 94 - 4.3=89, 7515/2.8=29...(8) QD PHE 74 - HB3 SER 24 OK 20 98 - 21 - 620/1.8=4, 6252/4.1=3...(9) HD2 HIS 23 - HB3 SER 24 OK 18 100 - 18 - 6247/4.1=7, 620/1.8=4...(4) HZ PHE 74 - HB3 SER 24 OK 18 99 - 18 - 620/1.8=4, 9005=3...(7) QD TYR 60 - HB3 SER 24 lone 8 93 - 9 - 620/1.8=2, 6247/4.1=2, 614/3.0=1 Peak 627 from cnoeabs.peaks (7.16, 4.18, 58.87 ppm; 3.32 A): 1 out of 5 assignments used, quality = 1.00: * H ARG 25 + HA ARG 25 OK 100 100 - 100 - 2.9=100 QD TYR 60 - HA ARG 25 OK 23 93 - 25 - 2.2/8398=6, 647/3.0=4...(9) QD PHE 74 - HA ARG 25 OK 11 98 - 11 - 647/3.0=2, 637/3.0=1, 6276/3.6=1 HD2 HIS 23 - HA ARG 25 OK 10 100 - 10 - 647/3.0=2, 6276/3.6=2...(4) HZ PHE 74 - HA ARG 25 lone 9 99 - 9 - 647/3.0=1, 637/3.0=1, 6276/3.6=1 Peak 628 from cnoeabs.peaks (4.18, 4.18, 58.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 25 + HA ARG 25 OK 100 100 - 100 Peak 629 from cnoeabs.peaks (1.92, 4.18, 58.87 ppm; 3.31 A): 1 out of 15 assignments used, quality = 1.00: * HB2 ARG 25 + HA ARG 25 OK 100 100 - 100 - 3.0=100 HB2 PRO 43 - HA ARG 25 OK 45 97 - 46 - 1.8/1508=6, 1500=5...(20) HB2 GLU 56 - HA ARG 25 OK 30 100 - 30 - 3.0/8309=3, 3.0/8308=3...(11) HB3 LYS 80 - HA ARG 25 OK 17 73 - 23 - 1.8/2634=4, 2646=2...(9) HG3 PRO 11 - HA ARG 25 OK 15 63 - 24 - 1.8/632=2, 649/3.0=2...(7) HB3 PRO 11 - HA ARG 25 OK 13 60 - 23 - 2.3/632=2, 649/3.0=2...(7) HB2 MET 59 - HA ARG 25 OK 12 87 - 13 - 3.8/7531=3, 1500=1 HB ILE 33 - HA ARG 25 poor 9 87 - 11 - ~7708=2, 6264/2.9=2, ~7707=1 HB VAL 81 - HA ARG 25 lone 9 95 - 10 - 3.9/7134=1 QE MET 42 - HA ARG 25 lone 9 97 - 9 - 7993/2.9=2, 7995/3.6=2 HB VAL 69 - HA ARG 25 poor 9 78 - 11 - ~8639=2, 6264/2.9=2...(5) QE MET 59 - HA ARG 25 lone 9 90 - 10 - 6.2/7531=2, 1942/3.0=1 HB3 ARG 36 - HA ARG 25 lone 9 100 - 8 - QE MET 82 - HA ARG 25 lone 5 100 - 5 - HB VAL 67 - HA ARG 25 lone 2 83 - 2 - Peak 630 from cnoeabs.peaks (2.03, 4.18, 58.87 ppm; 3.18 A): 1 out of 11 assignments used, quality = 1.00: * HB3 ARG 25 + HA ARG 25 OK 100 100 - 100 - 3.0=100 HG3 GLU 56 - HA ARG 25 OK 25 99 - 25 - 1.8/8308=3, 8309=3...(10) HB3 LYS 26 - HA ARG 25 OK 25 90 - 27 - 4.3/7531=8, 6279/3.6=5...(8) HB2 LYS 80 - HA ARG 25 OK 21 93 - 23 - 2634=3, 1.8/2646=3...(7) HB3 MET 27 - HA ARG 25 OK 21 100 - 21 - 4.0/7531=8, 6265/2.9=4...(4) HG2 PRO 43 - HA ARG 25 OK 20 60 - 33 - 2.3/1508=5, 2.3/629=4...(14) HB3 ARG 65 - HA ARG 25 poor 10 68 - 14 - 3.4/634=1, 2163/4.8=1 HG LEU 41 - HA ARG 25 lone 5 99 - 5 - HB3 GLU 40 - HA ARG 25 lone 4 100 - 4 - HB2 GLU 72 - HA ARG 25 lone 2 90 - 2 - HB3 GLU 14 - HA ARG 25 lone 1 60 - 2 - Peak 631 from cnoeabs.peaks (1.80, 4.18, 58.87 ppm; 3.43 A): 2 out of 11 assignments used, quality = 0.99: * HG2 ARG 25 + HA ARG 25 OK 88 100 - 88 - 3.9=66, 6266/2.9=9...(26) HG3 ARG 25 + HA ARG 25 OK 88 100 - 88 - 3.9=66, 6266/2.9=9...(26) HG2 PRO 11 - HA ARG 25 OK 17 87 - 20 - 652/3.0=3, 642/3.0=2...(6) QE MET 76 - HA ARG 25 OK 16 93 - 18 - 8797/3.0=5, 8792/2.9=5...(5) HB3 LYS 21 - HA ARG 25 OK 15 99 - 15 - ~6256=3, ~6255=2...(7) HB3 GLU 49 - HA ARG 25 lone 6 83 - 7 - 4.2/635=3, 6281/3.6=1 HG2 ARG 63 - HA ARG 25 lone 5 87 - 5 - HB2 ARG 31 - HA ARG 25 lone 5 93 - 5 - HB3 ARG 31 - HA ARG 25 lone 5 93 - 5 - HB2 LYS 84 - HA ARG 25 lone 4 65 - 6 - 6281/3.6=2 HB2 ARG 66 - HA ARG 25 lone 3 96 - 3 - Peak 632 from cnoeabs.peaks (1.80, 4.18, 58.87 ppm; 3.43 A): 2 out of 11 assignments used, quality = 0.99: * HG3 ARG 25 + HA ARG 25 OK 88 100 - 88 - 3.9=66, 6266/2.9=9...(26) HG2 ARG 25 + HA ARG 25 OK 88 100 - 88 - 3.9=66, 6266/2.9=9...(26) HG2 PRO 11 - HA ARG 25 OK 18 92 - 20 - 652/3.0=3, 642/3.0=2...(6) QE MET 76 - HA ARG 25 OK 17 97 - 18 - 8797/3.0=5, 8792/2.9=5...(5) HB3 LYS 21 - HA ARG 25 OK 15 100 - 15 - ~6256=3, ~6255=2...(7) HB3 GLU 49 - HA ARG 25 lone 6 89 - 7 - 4.2/635=3, 6281/3.6=1 HB2 ARG 31 - HA ARG 25 lone 5 97 - 5 - HB3 ARG 31 - HA ARG 25 lone 5 97 - 5 - HG2 ARG 63 - HA ARG 25 lone 4 81 - 5 - HB2 LYS 84 - HA ARG 25 lone 4 73 - 6 - 6281/3.6=2 HB2 ARG 66 - HA ARG 25 lone 3 98 - 3 - Peak 633 from cnoeabs.peaks (3.22, 4.18, 58.87 ppm; 4.17 A): 2 out of 4 assignments used, quality = 0.99: HD3 ARG 25 + HA ARG 25 OK 93 100 - 93 - 4.8=67, 3.0/631=13...(25) * HD2 ARG 25 + HA ARG 25 OK 93 100 - 93 - 4.8=67, 3.0/631=13...(25) HD2 ARG 65 - HA ARG 25 OK 20 100 - 20 - 654/3.0=3, 684=3...(7) HD3 ARG 36 - HA ARG 25 lone 9 92 - 9 - 653/3.0=1, 1174/3.0=1 Peak 634 from cnoeabs.peaks (3.22, 4.18, 58.87 ppm; 4.17 A): 2 out of 4 assignments used, quality = 0.99: * HD3 ARG 25 + HA ARG 25 OK 93 100 - 93 - 4.8=67, 3.0/631=13...(25) HD2 ARG 25 + HA ARG 25 OK 93 100 - 93 - 4.8=67, 3.0/631=13...(25) HD2 ARG 65 - HA ARG 25 OK 20 100 - 20 - 654/3.0=3, 684=3...(7) HD3 ARG 36 - HA ARG 25 lone 9 92 - 9 - 653/3.0=1, 1174/3.0=1 Peak 635 from cnoeabs.peaks (8.06, 4.18, 58.87 ppm; 4.54 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 26 + HA ARG 25 OK 100 100 - 100 - 3.6=100 H VAL 50 - HA ARG 25 OK 31 99 - 32 - 6270/2.9=8, 655/3.0=5...(9) H ASP 18 - HA ARG 25 OK 17 95 - 18 - 6270/2.9=4, 655/3.0=3...(8) H LEU 17 - HA ARG 25 OK 16 97 - 17 - 6270/2.9=4, 655/3.0=3...(7) H GLU 14 - HA ARG 25 lone 4 68 - 6 - 6270/2.9=1 Peak 636 from cnoeabs.peaks (3.61, 1.92, 30.13 ppm; 5.18 A): 5 out of 8 assignments used, quality = 0.95: * HA ILE 22 + HB2 ARG 25 OK 78 100 - 78 - 3.2/7546=26, 541=20...(10) HA LYS 21 + HB2 ARG 25 OK 46 97 - 47 - 646/1.8=11, 6256/4.0=10...(15) HA ILE 38 + HB2 ARG 25 OK 33 93 - 35 - 6256/4.0=8, 646/1.8=8...(9) HA2 GLY 44 + HB2 ARG 25 OK 18 60 - 30 - 4.7/638=5, 646/1.8=4...(13) HA2 GLY 44 + HB2 PRO 43 OK 17 28 - 61 - ~6565=23, ~1499=23...(10) HA ILE 22 - HB2 PRO 43 poor 8 58 - 14 - 541=3, 3.2/7546=2...(5) HA ILE 38 - HB2 PRO 43 lone 4 49 - 9 - 3.2/7885=1 HA LYS 21 - HB2 PRO 43 lone 4 54 - 8 - 6572/4.1=1 Peak 637 from cnoeabs.peaks (7.16, 1.92, 30.13 ppm; 3.95 A): 1 out of 10 assignments used, quality = 0.99: * H ARG 25 + HB2 ARG 25 OK 99 100 - 99 - 4.0=96, 647/1.8=24...(12) QD TYR 60 - HB2 ARG 25 OK 32 93 - 34 - 647/1.8=7, 627/3.0=5...(11) H ARG 25 - HB2 PRO 43 OK 23 58 - 41 - 6264=6, 6263/2.3=6...(13) HD2 HIS 23 - HB2 ARG 25 OK 15 100 - 15 - 647/1.8=4, 6276/4.4=2...(6) QD PHE 74 - HB2 ARG 25 OK 15 98 - 15 - 647/1.8=3, 627/3.0=3...(6) HZ PHE 74 - HB2 ARG 25 OK 13 99 - 13 - 647/1.8=3, 627/3.0=2, 6276/4.4=1 QD TYR 60 - HB2 PRO 43 poor 6 49 - 13 - 4.5/6792=2, 8395/4.1=2...(4) HZ PHE 74 - HB2 PRO 43 lone 3 55 - 5 - 8759/1.8=1 QD PHE 74 - HB2 PRO 43 lone 2 54 - 4 - HD2 HIS 23 - HB2 PRO 43 lone 1 58 - 3 - Peak 638 from cnoeabs.peaks (4.18, 1.92, 30.13 ppm; 3.64 A): 2 out of 10 assignments used, quality = 1.00: * HA ARG 25 + HB2 ARG 25 OK 100 100 - 100 - 3.0=100 HA PRO 43 + HB2 PRO 43 OK 48 48 - 100 - 2.3=100 HA PRO 43 - HB2 ARG 25 OK 44 92 - 48 - 648/1.8=7, 1493=6...(21) HA ARG 25 - HB2 PRO 43 OK 29 58 - 51 - 629=8, 1508/1.8=7...(21) HA ALA 77 - HB2 ARG 25 OK 24 81 - 30 - 648/1.8=5, 2.1/8812=3...(12) HB THR 55 - HB2 ARG 25 OK 13 96 - 13 - 648/1.8=3, 6263/4.0=1...(6) HB THR 55 - HB2 PRO 43 poor 10 52 - 19 - ~8292=3, ~8297=2...(7) HA ALA 77 - HB2 PRO 43 poor 9 40 - 22 - 2.1/8812=3, ~1515=3...(9) HA SER 86 - HB2 ARG 25 lone 2 65 - 2 - HA SER 86 - HB2 PRO 43 lone 0 31 - 1 - Peak 639 from cnoeabs.peaks (1.92, 1.92, 30.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 25 + HB2 ARG 25 OK 100 100 - 100 HB2 PRO 43 + HB2 PRO 43 OK 54 54 - 100 Peak 640 from cnoeabs.peaks (2.03, 1.92, 30.13 ppm; 2.62 A): 1 out of 22 assignments used, quality = 1.00: * HB3 ARG 25 + HB2 ARG 25 OK 100 100 - 100 - 1.8=100 HG2 PRO 43 - HB2 PRO 43 OK 28 28 - 100 - 2.3=100 HB3 ARG 25 - HB2 PRO 43 OK 19 58 - 33 - 649=7, 648/2.3=3...(14) HG3 GLU 56 - HB2 ARG 25 OK 15 99 - 16 - 8309/3.0=2, 1866=2...(5) HG2 PRO 43 - HB2 ARG 25 OK 15 60 - 25 - 1.8/1525=3, 2.3/1509=3...(12) HB2 LYS 80 - HB2 ARG 25 OK 15 93 - 16 - 2634/3.0=2, 2638=1...(4) HB3 LYS 26 - HB2 ARG 25 OK 12 90 - 13 - 6279/4.4=2, 6265/4.0=2...(5) HB3 MET 27 - HB2 ARG 25 lone 9 100 - 9 - 6265/4.0=2, 630/3.0=1 HB3 ARG 65 - HB2 ARG 25 poor 8 68 - 12 - 2163/3.8=1, 2163/3.8=1 HB2 LYS 80 - HB2 PRO 43 poor 7 49 - 14 - 2638/2.3=2, ~1512=1...(4) HB3 ARG 65 - HB2 PRO 43 poor 5 33 - 15 - ~1512=2, ~2151=2...(4) HG3 GLU 56 - HB2 PRO 43 lone 4 56 - 8 - HG LEU 41 - HB2 ARG 25 lone 4 99 - 4 - HB3 GLU 40 - HB2 ARG 25 lone 3 100 - 2 - HG LEU 41 - HB2 PRO 43 lone 2 56 - 4 - HB3 MET 27 - HB2 PRO 43 lone 2 57 - 3 - HB2 GLU 72 - HB2 ARG 25 lone 1 90 - 1 - HB3 LYS 26 - HB2 PRO 43 lone 1 47 - 3 - HB3 GLU 40 - HB2 PRO 43 lone 1 57 - 1 - HB2 GLU 72 - HB2 PRO 43 lone 1 47 - 1 - HB3 GLU 14 - HB2 ARG 25 lone 1 60 - 1 - HB3 GLU 14 - HB2 PRO 43 lone 0 28 - 0 - Peak 641 from cnoeabs.peaks (1.80, 1.92, 30.13 ppm; 3.07 A): 2 out of 22 assignments used, quality = 1.00: * HG2 ARG 25 + HB2 ARG 25 OK 100 100 - 100 - 2.9=100 HG3 ARG 25 + HB2 ARG 25 OK 100 100 - 100 - 2.9=100 HG2 PRO 11 - HB2 ARG 25 OK 21 87 - 25 - 652/1.8=3, ~68=2...(11) HG2 ARG 25 - HB2 PRO 43 OK 20 58 - 34 - 2.9/649=4, 3.9/629=2...(17) HG3 ARG 25 - HB2 PRO 43 OK 20 58 - 34 - 2.9/649=4, 3.9/629=2...(17) HB3 LYS 21 - HB2 ARG 25 OK 14 99 - 14 - 3.0/636=2, ~646=2...(5) QE MET 76 - HB2 ARG 25 OK 14 93 - 15 - 8797/1.8=6, 8792/4.0=3...(4) HG2 PRO 11 - HB2 PRO 43 poor 10 44 - 22 - 1.8/67=2, ~1512=2...(12) HB3 GLU 49 - HB2 ARG 25 lone 5 83 - 6 - 4.2/645=1 HB3 ARG 31 - HB2 ARG 25 lone 4 93 - 4 - HB2 ARG 31 - HB2 ARG 25 lone 4 93 - 4 - HB2 LYS 84 - HB2 ARG 25 lone 4 65 - 5 - HG2 ARG 63 - HB2 ARG 25 lone 3 87 - 4 - HB2 ARG 66 - HB2 ARG 25 lone 3 96 - 3 - QE MET 76 - HB2 PRO 43 lone 2 49 - 5 - HG2 ARG 63 - HB2 PRO 43 lone 1 44 - 3 - HB3 LYS 21 - HB2 PRO 43 lone 1 56 - 2 - HB3 GLU 49 - HB2 PRO 43 lone 1 42 - 3 - HB2 ARG 66 - HB2 PRO 43 lone 1 52 - 1 - HB2 ARG 31 - HB2 PRO 43 lone 0 49 - 1 - HB3 ARG 31 - HB2 PRO 43 lone 0 49 - 1 - HB2 LYS 84 - HB2 PRO 43 lone 0 31 - 1 - Peak 642 from cnoeabs.peaks (1.80, 1.92, 30.13 ppm; 3.07 A): 2 out of 22 assignments used, quality = 1.00: * HG3 ARG 25 + HB2 ARG 25 OK 100 100 - 100 - 2.9=100 HG2 ARG 25 + HB2 ARG 25 OK 100 100 - 100 - 2.9=100 HG2 PRO 11 - HB2 ARG 25 OK 23 92 - 25 - 652/1.8=3, ~68=2...(11) HG3 ARG 25 - HB2 PRO 43 OK 20 58 - 35 - 2.9/649=4, 3.9/629=2...(17) HG2 ARG 25 - HB2 PRO 43 OK 20 58 - 34 - 2.9/649=4, 3.9/629=2...(17) QE MET 76 - HB2 ARG 25 OK 14 97 - 15 - 8797/1.8=6, 8792/4.0=3...(4) HB3 LYS 21 - HB2 ARG 25 OK 14 100 - 14 - 3.0/636=2, ~646=2...(5) HG2 PRO 11 - HB2 PRO 43 OK 10 48 - 22 - 1.8/67=2, ~1512=2...(12) HB3 GLU 49 - HB2 ARG 25 lone 5 89 - 6 - 4.2/645=1 HB3 ARG 31 - HB2 ARG 25 lone 4 97 - 4 - HB2 ARG 31 - HB2 ARG 25 lone 4 97 - 4 - HB2 LYS 84 - HB2 ARG 25 lone 4 73 - 5 - HB2 ARG 66 - HB2 ARG 25 lone 3 98 - 3 - HG2 ARG 63 - HB2 ARG 25 lone 3 81 - 4 - QE MET 76 - HB2 PRO 43 lone 3 53 - 5 - HG2 ARG 63 - HB2 PRO 43 lone 1 40 - 3 - HB3 GLU 49 - HB2 PRO 43 lone 1 46 - 3 - HB3 LYS 21 - HB2 PRO 43 lone 1 58 - 2 - HB2 ARG 66 - HB2 PRO 43 lone 1 54 - 1 - HB2 ARG 31 - HB2 PRO 43 lone 0 53 - 1 - HB3 ARG 31 - HB2 PRO 43 lone 0 53 - 1 - HB2 LYS 84 - HB2 PRO 43 lone 0 36 - 1 - Peak 643 from cnoeabs.peaks (3.22, 1.92, 30.13 ppm; 3.96 A): 2 out of 8 assignments used, quality = 1.00: HD3 ARG 25 + HB2 ARG 25 OK 100 100 - 100 - 3.8=100 * HD2 ARG 25 + HB2 ARG 25 OK 100 100 - 100 - 3.8=100 HD2 ARG 65 - HB2 ARG 25 OK 23 100 - 23 - 654/1.8=4, 634/3.0=3...(8) HD3 ARG 25 - HB2 PRO 43 OK 18 58 - 32 - 3.8/649=5, 4.8/629=3...(15) HD2 ARG 25 - HB2 PRO 43 OK 18 58 - 32 - 3.8/649=5, 4.8/629=3...(15) HD2 ARG 65 - HB2 PRO 43 OK 18 58 - 31 - ~1512=2, ~2151=2...(18) HD3 ARG 36 - HB2 ARG 25 OK 10 92 - 11 - 1174=2, 1.8/1165=2...(4) HD3 ARG 36 - HB2 PRO 43 lone 2 48 - 4 - Peak 644 from cnoeabs.peaks (3.22, 1.92, 30.13 ppm; 3.96 A): 2 out of 8 assignments used, quality = 1.00: * HD3 ARG 25 + HB2 ARG 25 OK 100 100 - 100 - 3.8=100 HD2 ARG 25 + HB2 ARG 25 OK 100 100 - 100 - 3.8=100 HD2 ARG 65 - HB2 ARG 25 OK 23 100 - 23 - 654/1.8=4, 634/3.0=3...(8) HD3 ARG 25 - HB2 PRO 43 OK 18 58 - 32 - 3.8/649=5, 4.8/629=3...(15) HD2 ARG 25 - HB2 PRO 43 OK 18 58 - 32 - 3.8/649=5, 4.8/629=3...(15) HD2 ARG 65 - HB2 PRO 43 OK 18 58 - 31 - ~1512=2, ~2151=2...(18) HD3 ARG 36 - HB2 ARG 25 OK 10 92 - 11 - 1174=2, 1.8/1165=2...(4) HD3 ARG 36 - HB2 PRO 43 lone 2 48 - 4 - Peak 645 from cnoeabs.peaks (8.06, 1.92, 30.13 ppm; 5.47 A): 2 out of 10 assignments used, quality = 1.00: * H LYS 26 + HB2 ARG 25 OK 100 100 - 100 - 4.4=100 H VAL 50 + HB2 ARG 25 OK 47 99 - 48 - 655/1.8=9, 6270/4.0=8...(13) H VAL 50 - HB2 PRO 43 OK 27 55 - 50 - ~1514=8, 6632/3.0=7...(13) H ASP 18 - HB2 ARG 25 OK 26 95 - 27 - 655/1.8=5, 635/3.0=4...(9) H LEU 17 - HB2 ARG 25 OK 26 97 - 26 - 655/1.8=5, 635/3.0=4...(9) H LYS 26 - HB2 PRO 43 OK 21 58 - 36 - 3.6/629=7, 4.4/649=6...(7) H GLU 14 - HB2 ARG 25 lone 6 68 - 9 - 655/1.8=1, 6270/4.0=1, 635/3.0=1 H LEU 17 - HB2 PRO 43 poor 5 53 - 10 - H ASP 18 - HB2 PRO 43 lone 4 51 - 8 - H GLU 14 - HB2 PRO 43 poor 4 33 - 11 - 4.4/2764=4, 6059/1.8=2 Peak 646 from cnoeabs.peaks (3.61, 2.03, 30.13 ppm; 5.08 A): 4 out of 4 assignments used, quality = 0.92: * HA ILE 22 + HB3 ARG 25 OK 75 100 - 75 - ~7546=19, 542=19...(11) HA LYS 21 + HB3 ARG 25 OK 42 97 - 43 - 6256/4.0=10, 636/1.8=9...(14) HA ILE 38 + HB3 ARG 25 OK 33 93 - 35 - 6256/4.0=8, 8988=6...(10) HA2 GLY 44 + HB3 ARG 25 OK 15 60 - 26 - 4.7/648=7, 636/1.8=3...(11) Peak 647 from cnoeabs.peaks (7.16, 2.03, 30.13 ppm; 3.70 A): 2 out of 5 assignments used, quality = 0.94: * H ARG 25 + HB3 ARG 25 OK 91 100 - 91 - 4.0=78, 637/1.8=16...(11) QD TYR 60 + HB3 ARG 25 OK 28 93 - 30 - 637/1.8=5, 2.2/8403=5...(11) HD2 HIS 23 - HB3 ARG 25 OK 14 100 - 14 - 4.9/593=3, 637/1.8=2...(4) QD PHE 74 - HB3 ARG 25 OK 11 98 - 11 - 637/1.8=2, 627/3.0=2, 6276/4.4=1 HZ PHE 74 - HB3 ARG 25 lone 10 99 - 10 - 637/1.8=2, 627/3.0=2, 6276/4.4=1 Peak 648 from cnoeabs.peaks (4.18, 2.03, 30.13 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 25 + HB3 ARG 25 OK 100 100 - 100 - 3.0=100 HA PRO 43 - HB3 ARG 25 OK 35 92 - 39 - 2.3/649=6, 638/1.8=6...(16) HA ALA 77 - HB3 ARG 25 OK 24 81 - 30 - 2577=4, 638/1.8=3...(13) HB THR 55 - HB3 ARG 25 OK 12 96 - 12 - 638/1.8=2, 4.2/6738=2...(5) HA SER 86 - HB3 ARG 25 lone 2 65 - 2 - Peak 649 from cnoeabs.peaks (1.92, 2.03, 30.13 ppm; 2.59 A): 1 out of 15 assignments used, quality = 1.00: * HB2 ARG 25 + HB3 ARG 25 OK 100 100 - 100 - 1.8=100 HB2 PRO 43 - HB3 ARG 25 OK 30 97 - 31 - 640=4, 2.3/648=3...(14) HB2 GLU 56 - HB3 ARG 25 OK 18 100 - 18 - 1847=2, 1.8/1855=2...(4) HG3 PRO 11 - HB3 ARG 25 OK 12 63 - 20 - 1.8/652=2, 68/2.9=1, 68/2.9=1 HB3 PRO 11 - HB3 ARG 25 OK 12 60 - 20 - 2.3/652=2, 52/2.9=1...(4) HB3 LYS 80 - HB3 ARG 25 OK 11 73 - 15 - ~2634=1, 2649=1, 2646/3.0=1 HB3 ARG 36 - HB3 ARG 25 lone 5 100 - 5 - HB2 MET 59 - HB3 ARG 25 lone 5 87 - 5 - HB VAL 81 - HB3 ARG 25 lone 5 95 - 5 - QE MET 42 - HB3 ARG 25 lone 4 97 - 5 - QE MET 59 - HB3 ARG 25 lone 4 90 - 4 - 1942/1.8=1 HB ILE 33 - HB3 ARG 25 lone 3 87 - 4 - HB VAL 69 - HB3 ARG 25 lone 3 78 - 4 - QE MET 82 - HB3 ARG 25 lone 2 100 - 2 - HB VAL 67 - HB3 ARG 25 lone 1 83 - 1 - Peak 650 from cnoeabs.peaks (2.03, 2.03, 30.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 25 + HB3 ARG 25 OK 100 100 - 100 Peak 651 from cnoeabs.peaks (1.80, 2.03, 30.13 ppm; 3.20 A): 2 out of 11 assignments used, quality = 1.00: * HG2 ARG 25 + HB3 ARG 25 OK 100 100 - 100 - 2.9=100 HG3 ARG 25 + HB3 ARG 25 OK 100 100 - 100 - 2.9=100 HG2 PRO 11 - HB3 ARG 25 OK 26 87 - 31 - 668=2, 642/1.8=2...(13) QE MET 76 - HB3 ARG 25 OK 18 93 - 19 - 8797=8, 8792/4.0=3...(6) HB3 LYS 21 - HB3 ARG 25 OK 15 99 - 15 - 3.0/646=3, ~636=2...(6) HB3 GLU 49 - HB3 ARG 25 lone 6 83 - 7 - 4.2/655=2 HB2 ARG 31 - HB3 ARG 25 lone 4 93 - 4 - HB3 ARG 31 - HB3 ARG 25 lone 4 93 - 4 - HB2 LYS 84 - HB3 ARG 25 lone 4 65 - 6 - 6281/4.4=1 HG2 ARG 63 - HB3 ARG 25 lone 4 87 - 4 - HB2 ARG 66 - HB3 ARG 25 lone 3 96 - 3 - Peak 652 from cnoeabs.peaks (1.80, 2.03, 30.13 ppm; 3.20 A): 2 out of 11 assignments used, quality = 1.00: * HG3 ARG 25 + HB3 ARG 25 OK 100 100 - 100 - 2.9=100 HG2 ARG 25 + HB3 ARG 25 OK 100 100 - 100 - 2.9=100 HG2 PRO 11 - HB3 ARG 25 OK 28 92 - 31 - 668=2, 642/1.8=2...(13) QE MET 76 - HB3 ARG 25 OK 19 97 - 19 - 8797=8, 8792/4.0=4...(6) HB3 LYS 21 - HB3 ARG 25 OK 15 100 - 15 - 3.0/646=3, ~636=2...(6) HB3 GLU 49 - HB3 ARG 25 lone 6 89 - 7 - 4.2/655=2 HB2 ARG 31 - HB3 ARG 25 lone 4 97 - 4 - HB3 ARG 31 - HB3 ARG 25 lone 4 97 - 4 - HB2 LYS 84 - HB3 ARG 25 lone 4 73 - 6 - 6281/4.4=1 HG2 ARG 63 - HB3 ARG 25 lone 3 81 - 4 - HB2 ARG 66 - HB3 ARG 25 lone 3 98 - 3 - Peak 653 from cnoeabs.peaks (3.22, 2.03, 30.13 ppm; 3.99 A): 2 out of 4 assignments used, quality = 1.00: HD3 ARG 25 + HB3 ARG 25 OK 100 100 - 100 - 3.8=100 * HD2 ARG 25 + HB3 ARG 25 OK 100 100 - 100 - 3.8=100 HD2 ARG 65 - HB3 ARG 25 OK 23 100 - 23 - 644/1.8=3, 634/3.0=3...(8) HD3 ARG 36 - HB3 ARG 25 lone 9 92 - 9 - 644/1.8=1, 634/3.0=1, ~1165=1 Peak 654 from cnoeabs.peaks (3.22, 2.03, 30.13 ppm; 3.99 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 25 + HB3 ARG 25 OK 100 100 - 100 - 3.8=100 HD2 ARG 25 + HB3 ARG 25 OK 100 100 - 100 - 3.8=100 HD2 ARG 65 - HB3 ARG 25 OK 23 100 - 23 - 644/1.8=3, 634/3.0=3...(8) HD3 ARG 36 - HB3 ARG 25 lone 9 92 - 9 - 644/1.8=1, 634/3.0=1, ~1165=1 Peak 655 from cnoeabs.peaks (8.06, 2.03, 30.13 ppm; 5.22 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 26 + HB3 ARG 25 OK 100 100 - 100 - 4.4=100 H VAL 50 - HB3 ARG 25 OK 37 99 - 37 - 6270/4.0=8, 635/3.0=7...(10) H ASP 18 - HB3 ARG 25 OK 23 95 - 24 - 635/3.0=4, 6270/4.0=4...(9) H LEU 17 - HB3 ARG 25 OK 21 97 - 22 - 635/3.0=4, 6270/4.0=4...(8) H GLU 14 - HB3 ARG 25 lone 5 68 - 8 - 6270/4.0=1 Peak 656 from cnoeabs.peaks (7.16, 1.80, 26.99 ppm; 4.00 A): 2 out of 15 assignments used, quality = 0.99: * H ARG 25 + HG2 ARG 25 OK 89 100 - 89 - 4.8=57, 647/2.9=19...(15) H ARG 25 + HG3 ARG 25 OK 89 100 - 89 - 4.8=57, 647/2.9=19...(15) QD TYR 60 - HG2 ARG 25 OK 28 93 - 30 - 647/2.9=6, 637/2.9=5...(10) QD TYR 60 - HG3 ARG 25 OK 28 93 - 30 - 647/2.9=6, 637/2.9=5...(9) H ARG 25 - HG2 PRO 11 OK 13 74 - 18 - 4.0/652=3, 6267=2...(8) HD2 HIS 23 - HG3 ARG 25 OK 12 100 - 12 - 647/2.9=3, 637/2.9=2...(5) HD2 HIS 23 - HG2 ARG 25 OK 12 100 - 12 - 647/2.9=3, 637/2.9=2...(5) QD PHE 74 - HG3 ARG 25 OK 12 98 - 12 - 647/2.9=2, 637/2.9=2, 627/3.9=2 QD PHE 74 - HG2 ARG 25 OK 12 98 - 12 - 647/2.9=2, 637/2.9=2, 627/3.9=2 HZ PHE 74 - HG2 ARG 25 OK 10 99 - 10 - 647/2.9=2, 637/2.9=2, 627/3.9=2 HZ PHE 74 - HG3 ARG 25 OK 10 98 - 10 - 647/2.9=2, 637/2.9=2, 627/3.9=2 QD PHE 74 - HG2 PRO 11 lone 5 70 - 7 - ~2465=1 QD TYR 60 - HG2 PRO 11 lone 5 64 - 7 - ~8402=2, 2.2/8405=1, ~8404=1 HZ PHE 74 - HG2 PRO 11 lone 3 71 - 4 - HD2 HIS 23 - HG2 PRO 11 lone 2 74 - 2 - Peak 657 from cnoeabs.peaks (4.18, 1.80, 26.99 ppm; 3.99 A): 2 out of 15 assignments used, quality = 1.00: * HA ARG 25 + HG2 ARG 25 OK 100 100 - 100 - 3.9=100 HA ARG 25 + HG3 ARG 25 OK 100 100 - 100 - 3.9=100 HA PRO 43 - HG2 ARG 25 OK 35 92 - 39 - 648/2.9=7, 638/2.9=5...(17) HA PRO 43 - HG3 ARG 25 OK 35 91 - 39 - 648/2.9=7, 638/2.9=5...(17) HA ALA 77 - HG2 ARG 25 OK 25 81 - 31 - 2.1/8811=6, 648/2.9=5...(12) HA ALA 77 - HG3 ARG 25 OK 25 80 - 31 - 2.1/8811=6, 648/2.9=5...(12) HA ARG 25 - HG2 PRO 11 OK 20 74 - 27 - 632=4, 3.0/652=4...(12) HA PRO 43 - HG2 PRO 11 OK 13 62 - 22 - 1496/1.8=3, ~67=2...(10) HA ALA 77 - HG2 PRO 11 poor 10 52 - 18 - 8804/2.3=3, ~8814=2...(9) HB THR 55 - HG2 ARG 25 lone 9 96 - 9 - 648/2.9=2, 638/2.9=2, 6263/4.8=1 HB THR 55 - HG3 ARG 25 lone 9 95 - 9 - 648/2.9=2, 638/2.9=2, 6263/4.8=1 HB THR 55 - HG2 PRO 11 lone 5 66 - 7 - 8288/2.3=2, ~8291=2 HA SER 86 - HG2 ARG 25 lone 1 65 - 2 - HA SER 86 - HG3 ARG 25 lone 1 65 - 2 - HA SER 86 - HG2 PRO 11 lone 1 41 - 1 - Peak 658 from cnoeabs.peaks (1.92, 1.80, 26.99 ppm; 2.85 A): 2 out of 45 assignments used, quality = 1.00: * HB2 ARG 25 + HG2 ARG 25 OK 94 100 - 94 - 2.9=91, 3.0/631=6...(18) HB2 ARG 25 + HG3 ARG 25 OK 94 100 - 94 - 2.9=91, 3.0/631=6...(18) HG3 PRO 11 - HG2 PRO 11 OK 39 39 - 100 - 1.8=100 HB3 PRO 11 - HG2 PRO 11 OK 37 37 - 100 - 2.3=100 HB2 PRO 43 - HG2 ARG 25 OK 29 97 - 30 - 649/2.9=3, 641=2...(10) HB2 PRO 43 - HG3 ARG 25 OK 29 97 - 30 - 649/2.9=3, 641=2...(10) HG3 PRO 11 - HG2 ARG 25 OK 20 63 - 32 - 68=3, 68/1.8=2, 2.3/52=2...(14) HG3 PRO 11 - HG3 ARG 25 OK 20 62 - 32 - 68=3, 2.3/52=3, 68/1.8=2...(14) HB3 PRO 11 - HG2 ARG 25 OK 20 60 - 33 - 2.3/68=3, 52/1.8=2, 52=2...(16) HB3 PRO 11 - HG3 ARG 25 OK 19 60 - 33 - 2.3/68=3, 52=2, 3.0/20=2...(16) HB ILE 33 - HG2 PRO 11 OK 19 58 - 33 - 2.1/7751=4, ~8566=3...(13) HB2 ARG 25 - HG2 PRO 11 OK 15 74 - 20 - 1.8/652=3, 642=3, ~68=1...(8) HB VAL 81 - HG2 PRO 11 OK 14 65 - 21 - 2.1/8897=4, 2732/2.3=2...(8) HB2 GLU 56 - HG3 ARG 25 OK 12 100 - 12 - 649/2.9=2, 8306/3.9=2 HB2 GLU 56 - HG2 ARG 25 OK 12 100 - 12 - 649/2.9=2, 8306/3.9=2 HB2 PRO 43 - HG2 PRO 11 OK 12 69 - 18 - 1504/1.8=2, ~1512=1...(4) HB3 LYS 80 - HG2 ARG 25 OK 10 73 - 14 - 649/2.9=1, 2646/3.9=1, 1.8/659=1 HB3 LYS 80 - HG3 ARG 25 OK 10 73 - 14 - 649/2.9=1, 2646/3.9=1, 1.8/659=1 QE MET 42 - HG2 PRO 11 poor 9 68 - 14 - 8006/2.3=5, 1468/2.3=2...(4) HB2 GLU 56 - HG2 PRO 11 poor 9 74 - 12 - 1846/2.3=2, ~1854=1 HB ILE 33 - HG2 ARG 25 lone 5 87 - 6 - 2.1/7751=1 HB ILE 33 - HG3 ARG 25 lone 5 86 - 6 - 2.1/7751=1, ~7751=1 HB VAL 81 - HG3 ARG 25 lone 5 94 - 5 - HB VAL 81 - HG2 ARG 25 lone 5 95 - 5 - HB3 ARG 36 - HG2 ARG 25 lone 5 100 - 5 - HB3 ARG 36 - HG3 ARG 25 lone 5 99 - 5 - QE MET 42 - HG3 ARG 25 lone 4 96 - 5 - 7993/4.8=1 QE MET 42 - HG2 ARG 25 lone 4 97 - 4 - 7993/4.8=1 HB2 MET 59 - HG2 ARG 25 lone 4 87 - 5 - HB2 MET 59 - HG3 ARG 25 lone 4 86 - 5 - HB3 LYS 80 - HG2 PRO 11 lone 4 47 - 8 - ~8940=2 QE MET 59 - HG2 ARG 25 lone 3 90 - 4 - QE MET 59 - HG3 ARG 25 lone 3 90 - 4 - HB2 MET 59 - HG2 PRO 11 lone 3 58 - 6 - HB3 ARG 36 - HG2 PRO 11 lone 3 73 - 4 - QE MET 59 - HG2 PRO 11 lone 3 61 - 4 - 1942/2.3=2 QE MET 82 - HG2 PRO 11 lone 2 73 - 3 - HB VAL 69 - HG2 PRO 11 lone 2 51 - 5 - ~8618=1 HB VAL 69 - HG3 ARG 25 lone 2 78 - 3 - HB VAL 69 - HG2 ARG 25 lone 2 78 - 3 - HB VAL 67 - HG2 PRO 11 lone 2 54 - 4 - QE MET 82 - HG3 ARG 25 lone 2 100 - 2 - QE MET 82 - HG2 ARG 25 lone 2 100 - 2 - HB VAL 67 - HG3 ARG 25 lone 2 82 - 2 - HB VAL 67 - HG2 ARG 25 lone 1 83 - 2 - Peak 659 from cnoeabs.peaks (2.03, 1.80, 26.99 ppm; 3.27 A): 2 out of 33 assignments used, quality = 1.00: * HB3 ARG 25 + HG2 ARG 25 OK 100 100 - 100 - 2.9=100 HB3 ARG 25 + HG3 ARG 25 OK 100 100 - 100 - 2.9=100 HB3 ARG 25 - HG2 PRO 11 OK 24 74 - 33 - 652=5, 1.8/642=3...(16) HB2 LYS 80 - HG2 ARG 25 OK 19 93 - 20 - 2634/3.9=3, 640/2.9=2...(5) HB2 LYS 80 - HG3 ARG 25 OK 19 93 - 20 - 2634/3.9=3, 640/2.9=2...(5) HB3 ARG 65 - HG2 ARG 25 OK 18 68 - 26 - ~2154=2, 2163/3.0=2...(7) HB3 ARG 65 - HG3 ARG 25 OK 18 68 - 26 - ~2154=2, 2163/3.0=2...(6) HG2 PRO 43 - HG2 ARG 25 OK 17 60 - 29 - 2.3/641=2, 1516/3.9=2...(12) HG2 PRO 43 - HG3 ARG 25 OK 17 60 - 29 - 2.3/641=2, 1516/3.9=2...(12) HB3 LYS 26 - HG2 ARG 25 OK 17 90 - 19 - 4.0/6280=3, 6265/4.8=2...(7) HB3 LYS 26 - HG3 ARG 25 OK 17 90 - 19 - 4.0/6280=3, 6265/4.8=2...(7) HG3 GLU 56 - HG3 ARG 25 OK 16 99 - 16 - 8309/3.9=3, 640/2.9=2...(4) HG3 GLU 56 - HG2 ARG 25 OK 16 99 - 16 - 8309/3.9=3, 640/2.9=2...(4) HG3 GLU 56 - HG2 PRO 11 OK 13 71 - 18 - 1868/2.3=4, ~66=2, ~50=1...(9) HB3 MET 27 - HG3 ARG 25 lone 10 100 - 10 - 6265/4.8=2, 630/3.9=2, 640/2.9=1 HB3 MET 27 - HG2 ARG 25 lone 10 100 - 10 - 6265/4.8=2, 630/3.9=2, 640/2.9=1 HG2 PRO 43 - HG2 PRO 11 poor 9 37 - 24 - 1520/1.8=2, ~53=2...(12) HB2 LYS 80 - HG2 PRO 11 poor 8 64 - 13 - ~8940=2, 2638/1.8=2 HB3 ARG 65 - HG2 PRO 11 poor 6 43 - 14 - ~8940=3, 2159/1.8=1, 4.3/6901=1 HG LEU 41 - HG2 ARG 25 lone 4 99 - 4 - HG LEU 41 - HG3 ARG 25 lone 4 99 - 4 - HB2 GLU 72 - HG2 PRO 11 lone 3 61 - 5 - HB3 GLU 40 - HG3 ARG 25 lone 3 99 - 3 - HB3 GLU 40 - HG2 ARG 25 lone 3 100 - 3 - HG LEU 41 - HG2 PRO 11 lone 3 71 - 4 - HB2 GLU 72 - HG3 ARG 25 lone 2 90 - 2 - HB2 GLU 72 - HG2 ARG 25 lone 2 90 - 2 - HB3 LYS 26 - HG2 PRO 11 lone 2 61 - 3 - HB3 MET 27 - HG2 PRO 11 lone 1 73 - 2 - HB3 GLU 40 - HG2 PRO 11 lone 1 73 - 1 - HB3 GLU 14 - HG2 ARG 25 lone 1 60 - 1 - HB3 GLU 14 - HG3 ARG 25 lone 1 60 - 1 - HB3 GLU 14 - HG2 PRO 11 lone 0 37 - 1 - Peak 660 from cnoeabs.peaks (1.80, 1.80, 26.99 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 25 + HG2 ARG 25 OK 100 100 - 100 HG3 ARG 25 + HG3 ARG 25 OK 100 100 - 100 HG2 PRO 11 + HG2 PRO 11 OK 58 58 - 100 Peak 661 from cnoeabs.peaks (1.80, 1.80, 26.99 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 ARG 25 + HG3 ARG 25 OK 100 100 - 100 HG2 ARG 25 + HG2 ARG 25 OK 100 100 - 100 HG2 PRO 11 + HG2 PRO 11 OK 62 62 - 100 Reference assignment not found: HG3 ARG 25 - HG2 ARG 25 Peak 662 from cnoeabs.peaks (3.22, 1.80, 26.99 ppm; 3.23 A): 4 out of 12 assignments used, quality = 1.00: HD3 ARG 25 + HG2 ARG 25 OK 100 100 - 100 - 3.0=100 * HD2 ARG 25 + HG2 ARG 25 OK 100 100 - 100 - 3.0=100 HD3 ARG 25 + HG3 ARG 25 OK 100 100 - 100 - 3.0=100 HD2 ARG 25 + HG3 ARG 25 OK 100 100 - 100 - 3.0=100 HD2 ARG 65 - HG2 ARG 25 OK 22 100 - 22 - 653/2.9=2, 644/2.9=2...(9) HD2 ARG 65 - HG3 ARG 25 OK 22 100 - 22 - 653/2.9=2, 644/2.9=2...(9) HD3 ARG 25 - HG2 PRO 11 OK 16 74 - 23 - 3.8/652=2, ~68=2, 688=2...(10) HD2 ARG 25 - HG2 PRO 11 OK 16 74 - 23 - 3.8/652=2, ~68=2, 688=2...(10) HD2 ARG 65 - HG2 PRO 11 poor 8 74 - 11 - ~8940=3, 2186/1.8=1 HD3 ARG 36 - HG2 ARG 25 lone 5 92 - 5 - HD3 ARG 36 - HG3 ARG 25 lone 5 91 - 5 - HD3 ARG 36 - HG2 PRO 11 lone 2 62 - 3 - ~8940=1 Peak 663 from cnoeabs.peaks (3.22, 1.80, 26.99 ppm; 3.23 A): 4 out of 12 assignments used, quality = 1.00: * HD3 ARG 25 + HG2 ARG 25 OK 100 100 - 100 - 3.0=100 HD2 ARG 25 + HG2 ARG 25 OK 100 100 - 100 - 3.0=100 HD3 ARG 25 + HG3 ARG 25 OK 100 100 - 100 - 3.0=100 HD2 ARG 25 + HG3 ARG 25 OK 100 100 - 100 - 3.0=100 HD2 ARG 65 - HG2 ARG 25 OK 22 100 - 22 - 653/2.9=2, 644/2.9=2...(9) HD2 ARG 65 - HG3 ARG 25 OK 22 100 - 22 - 653/2.9=2, 644/2.9=2...(9) HD3 ARG 25 - HG2 PRO 11 OK 16 74 - 23 - 3.8/652=2, ~68=2, 688=2...(10) HD2 ARG 25 - HG2 PRO 11 OK 16 74 - 23 - 3.8/652=2, ~68=2, 688=2...(10) HD2 ARG 65 - HG2 PRO 11 poor 8 74 - 11 - ~8940=3, 2186/1.8=1 HD3 ARG 36 - HG2 ARG 25 lone 5 92 - 5 - HD3 ARG 36 - HG3 ARG 25 lone 5 91 - 5 - HD3 ARG 36 - HG2 PRO 11 lone 2 62 - 3 - ~8940=1 Peak 664 from cnoeabs.peaks (8.06, 1.80, 26.99 ppm; 5.35 A): 4 out of 15 assignments used, quality = 0.97: H LYS 26 + HG3 ARG 25 OK 69 100 - 69 - 6276/4.8=22, 3.6/631=16...(13) * H LYS 26 + HG2 ARG 25 OK 69 100 - 69 - 6276/4.8=22, 3.6/631=16...(13) H VAL 50 + HG3 ARG 25 OK 44 98 - 45 - 655/2.9=7, 6270/4.8=7...(15) H VAL 50 + HG2 ARG 25 OK 43 99 - 44 - 655/2.9=7, 6270/4.8=7...(13) H VAL 50 - HG2 PRO 11 OK 27 71 - 39 - 3.6/1589=5, 4.2/1597=4...(15) H ASP 18 - HG2 ARG 25 OK 26 95 - 28 - 655/2.9=4, 635/3.9=4...(10) H ASP 18 - HG3 ARG 25 OK 26 94 - 28 - 655/2.9=4, 635/3.9=4...(10) H LEU 17 - HG2 ARG 25 OK 22 97 - 22 - 655/2.9=4, 635/3.9=3...(6) H LEU 17 - HG3 ARG 25 OK 22 96 - 22 - 655/2.9=4, 635/3.9=3...(6) H LYS 26 - HG2 PRO 11 OK 16 74 - 21 - 4.4/652=4, 3.6/632=3...(6) H ASP 18 - HG2 PRO 11 poor 7 65 - 10 - 3.0/311=1 H LEU 17 - HG2 PRO 11 lone 6 68 - 9 - 6105/2.3=1 H GLU 14 - HG2 ARG 25 lone 5 68 - 7 - 655/2.9=1 H GLU 14 - HG3 ARG 25 lone 5 68 - 7 - 655/2.9=1 H GLU 14 - HG2 PRO 11 lone 1 43 - 3 - Peak 665 from cnoeabs.peaks (7.16, 1.80, 26.99 ppm; 4.00 A): 2 out of 15 assignments used, quality = 0.99: * H ARG 25 + HG3 ARG 25 OK 89 100 - 89 - 4.8=57, 647/2.9=19...(15) H ARG 25 + HG2 ARG 25 OK 89 100 - 89 - 4.8=57, 647/2.9=19...(15) QD TYR 60 - HG3 ARG 25 OK 28 93 - 30 - 647/2.9=6, 637/2.9=5...(9) QD TYR 60 - HG2 ARG 25 OK 28 93 - 30 - 647/2.9=6, 637/2.9=5...(10) H ARG 25 - HG2 PRO 11 OK 14 79 - 18 - 4.0/652=3, 6267=2...(8) HD2 HIS 23 - HG3 ARG 25 OK 12 100 - 12 - 647/2.9=3, 637/2.9=2...(5) QD PHE 74 - HG3 ARG 25 OK 12 98 - 12 - 647/2.9=2, 637/2.9=2, 627/3.9=2 HD2 HIS 23 - HG2 ARG 25 OK 12 100 - 12 - 647/2.9=3, 637/2.9=2...(5) QD PHE 74 - HG2 ARG 25 OK 12 98 - 12 - 647/2.9=2, 637/2.9=2, 627/3.9=2 HZ PHE 74 - HG3 ARG 25 OK 10 99 - 10 - 647/2.9=2, 637/2.9=2, 627/3.9=2 HZ PHE 74 - HG2 ARG 25 OK 10 98 - 10 - 647/2.9=2, 637/2.9=2, 627/3.9=2 QD PHE 74 - HG2 PRO 11 lone 5 75 - 7 - ~2465=1 QD TYR 60 - HG2 PRO 11 lone 5 69 - 7 - ~8402=2, 2.2/8405=1, ~8404=1 HZ PHE 74 - HG2 PRO 11 lone 3 76 - 4 - HD2 HIS 23 - HG2 PRO 11 lone 2 79 - 2 - Peak 666 from cnoeabs.peaks (4.18, 1.80, 26.99 ppm; 3.99 A): 2 out of 15 assignments used, quality = 1.00: * HA ARG 25 + HG3 ARG 25 OK 100 100 - 100 - 3.9=100 HA ARG 25 + HG2 ARG 25 OK 100 100 - 100 - 3.9=100 HA PRO 43 - HG3 ARG 25 OK 35 92 - 39 - 648/2.9=7, 638/2.9=5...(17) HA PRO 43 - HG2 ARG 25 OK 35 91 - 39 - 648/2.9=7, 638/2.9=5...(17) HA ALA 77 - HG3 ARG 25 OK 25 81 - 31 - 2.1/8811=6, 648/2.9=5...(12) HA ALA 77 - HG2 ARG 25 OK 25 80 - 31 - 2.1/8811=6, 648/2.9=5...(12) HA ARG 25 - HG2 PRO 11 OK 21 79 - 27 - 632=4, 3.0/652=4...(12) HA PRO 43 - HG2 PRO 11 OK 15 67 - 22 - 1496/1.8=3, ~67=2...(10) HA ALA 77 - HG2 PRO 11 OK 11 57 - 19 - 8804/2.3=3, ~8814=2...(9) HB THR 55 - HG3 ARG 25 lone 9 96 - 9 - 648/2.9=2, 638/2.9=2, 6263/4.8=1 HB THR 55 - HG2 ARG 25 lone 9 95 - 9 - 648/2.9=2, 638/2.9=2, 6263/4.8=1 HB THR 55 - HG2 PRO 11 lone 5 72 - 7 - 8288/2.3=2, ~8291=2 HA SER 86 - HG3 ARG 25 lone 1 65 - 2 - HA SER 86 - HG2 ARG 25 lone 1 65 - 2 - HA SER 86 - HG2 PRO 11 lone 1 45 - 1 - Peak 667 from cnoeabs.peaks (1.92, 1.80, 26.99 ppm; 2.85 A): 2 out of 45 assignments used, quality = 1.00: * HB2 ARG 25 + HG3 ARG 25 OK 94 100 - 94 - 2.9=91, 3.0/631=6...(18) HB2 ARG 25 + HG2 ARG 25 OK 94 100 - 94 - 2.9=91, 3.0/631=6...(18) HG3 PRO 11 - HG2 PRO 11 OK 43 43 - 100 - 1.8=100 HB3 PRO 11 - HG2 PRO 11 OK 41 41 - 100 - 2.3=100 HB2 PRO 43 - HG3 ARG 25 OK 29 97 - 30 - 649/2.9=3, 641=2...(10) HB2 PRO 43 - HG2 ARG 25 OK 29 97 - 30 - 649/2.9=3, 641=2...(10) HB ILE 33 - HG2 PRO 11 OK 21 62 - 34 - 2.1/7751=4, ~8566=3...(13) HG3 PRO 11 - HG3 ARG 25 OK 20 63 - 33 - 68=3, 2.3/52=3, 2.3/20=2...(14) HG3 PRO 11 - HG2 ARG 25 OK 20 62 - 33 - 68=3, 2.3/52=3, 68/1.8=2...(14) HB3 PRO 11 - HG3 ARG 25 OK 20 60 - 33 - 2.3/68=3, 52=2, 3.0/20=2...(16) HB3 PRO 11 - HG2 ARG 25 OK 20 60 - 33 - 2.3/68=3, 52/1.8=2, 52=2...(16) HB2 ARG 25 - HG2 PRO 11 OK 16 79 - 20 - 1.8/652=3, 642=3, ~68=1...(8) HB VAL 81 - HG2 PRO 11 OK 15 70 - 21 - 2.1/8897=4, 2732/2.3=2...(8) HB2 PRO 43 - HG2 PRO 11 OK 13 74 - 18 - 1504/1.8=2, ~1512=1...(4) HB2 GLU 56 - HG3 ARG 25 OK 12 100 - 12 - 649/2.9=2, 8306/3.9=2 HB2 GLU 56 - HG2 ARG 25 OK 12 100 - 12 - 649/2.9=2, 8306/3.9=2 HB3 LYS 80 - HG3 ARG 25 OK 11 73 - 14 - 649/2.9=1, 2646/3.9=1, 1.8/659=1 HB3 LYS 80 - HG2 ARG 25 OK 10 73 - 14 - 649/2.9=1, 2646/3.9=1, 1.8/659=1 QE MET 42 - HG2 PRO 11 poor 10 73 - 14 - 8006/2.3=5, 1468/2.3=2...(4) HB2 GLU 56 - HG2 PRO 11 poor 10 79 - 12 - 1846/2.3=2, ~1854=1 HB ILE 33 - HG3 ARG 25 lone 6 87 - 6 - 2.1/7751=1, ~7751=1 HB ILE 33 - HG2 ARG 25 lone 5 86 - 6 - 2.1/7751=1 HB VAL 81 - HG3 ARG 25 lone 5 95 - 5 - HB VAL 81 - HG2 ARG 25 lone 5 94 - 5 - HB3 ARG 36 - HG3 ARG 25 lone 5 100 - 5 - HB3 ARG 36 - HG2 ARG 25 lone 5 99 - 5 - QE MET 42 - HG3 ARG 25 lone 5 97 - 5 - 7993/4.8=1 QE MET 42 - HG2 ARG 25 lone 4 96 - 5 - 7993/4.8=1 HB3 LYS 80 - HG2 PRO 11 lone 4 51 - 8 - ~8940=2 HB2 MET 59 - HG3 ARG 25 lone 4 87 - 5 - HB2 MET 59 - HG2 ARG 25 lone 4 86 - 5 - HB2 MET 59 - HG2 PRO 11 lone 4 62 - 6 - QE MET 59 - HG3 ARG 25 lone 4 90 - 4 - QE MET 59 - HG2 ARG 25 lone 3 90 - 4 - HB3 ARG 36 - HG2 PRO 11 lone 3 78 - 4 - QE MET 59 - HG2 PRO 11 lone 3 66 - 4 - 1942/2.3=2 QE MET 82 - HG2 PRO 11 lone 3 79 - 3 - HB VAL 69 - HG2 PRO 11 lone 3 55 - 5 - ~8618=1 HB VAL 67 - HG2 PRO 11 lone 3 59 - 4 - HB VAL 69 - HG3 ARG 25 lone 2 78 - 3 - HB VAL 69 - HG2 ARG 25 lone 2 78 - 3 - QE MET 82 - HG3 ARG 25 lone 2 100 - 2 - QE MET 82 - HG2 ARG 25 lone 2 100 - 2 - HB VAL 67 - HG3 ARG 25 lone 2 83 - 2 - HB VAL 67 - HG2 ARG 25 lone 1 82 - 2 - Peak 668 from cnoeabs.peaks (2.03, 1.80, 26.99 ppm; 3.27 A): 2 out of 33 assignments used, quality = 1.00: * HB3 ARG 25 + HG3 ARG 25 OK 100 100 - 100 - 2.9=100 HB3 ARG 25 + HG2 ARG 25 OK 100 100 - 100 - 2.9=100 HB3 ARG 25 - HG2 PRO 11 OK 26 79 - 33 - 652=5, 1.8/642=3...(16) HB2 LYS 80 - HG3 ARG 25 OK 19 93 - 20 - 2634/3.9=3, 640/2.9=2...(5) HB2 LYS 80 - HG2 ARG 25 OK 19 93 - 20 - 2634/3.9=3, 640/2.9=2...(5) HB3 ARG 65 - HG3 ARG 25 OK 18 68 - 26 - ~2154=2, 2163/3.0=2...(6) HB3 ARG 65 - HG2 ARG 25 OK 18 68 - 26 - ~2154=2, 2163/3.0=2...(7) HG2 PRO 43 - HG3 ARG 25 OK 17 60 - 29 - 2.3/641=2, 1516/3.9=2...(12) HG2 PRO 43 - HG2 ARG 25 OK 17 60 - 29 - 2.3/641=2, 1516/3.9=2...(12) HB3 LYS 26 - HG3 ARG 25 OK 17 90 - 19 - 4.0/6280=3, 6265/4.8=2...(7) HB3 LYS 26 - HG2 ARG 25 OK 17 90 - 19 - 4.0/6280=3, 6265/4.8=2...(7) HG3 GLU 56 - HG3 ARG 25 OK 16 99 - 16 - 8309/3.9=3, 640/2.9=2...(4) HG3 GLU 56 - HG2 ARG 25 OK 16 99 - 16 - 8309/3.9=3, 640/2.9=2...(4) HG3 GLU 56 - HG2 PRO 11 OK 14 77 - 18 - 1868/2.3=4, ~66=2, ~50=1...(9) HB3 MET 27 - HG3 ARG 25 lone 10 100 - 10 - 6265/4.8=2, 630/3.9=2, 640/2.9=1 HB3 MET 27 - HG2 ARG 25 lone 10 100 - 10 - 6265/4.8=2, 630/3.9=2, 640/2.9=1 HG2 PRO 43 - HG2 PRO 11 poor 10 41 - 24 - 1520/1.8=2, ~53=2...(12) HB2 LYS 80 - HG2 PRO 11 poor 9 69 - 13 - ~8940=2, 2638/1.8=2 HB3 ARG 65 - HG2 PRO 11 poor 6 47 - 14 - ~8940=3, 2159/1.8=1, 4.3/6901=1 HG LEU 41 - HG3 ARG 25 lone 4 99 - 4 - HG LEU 41 - HG2 ARG 25 lone 4 99 - 4 - HB2 GLU 72 - HG2 PRO 11 lone 3 66 - 5 - HB3 GLU 40 - HG3 ARG 25 lone 3 100 - 3 - HB3 GLU 40 - HG2 ARG 25 lone 3 99 - 3 - HG LEU 41 - HG2 PRO 11 lone 3 77 - 4 - HB2 GLU 72 - HG3 ARG 25 lone 2 90 - 2 - HB2 GLU 72 - HG2 ARG 25 lone 2 90 - 2 - HB3 LYS 26 - HG2 PRO 11 lone 2 66 - 3 - HB3 MET 27 - HG2 PRO 11 lone 1 78 - 2 - HB3 GLU 40 - HG2 PRO 11 lone 1 78 - 1 - HB3 GLU 14 - HG3 ARG 25 lone 1 60 - 1 - HB3 GLU 14 - HG2 ARG 25 lone 1 60 - 1 - HB3 GLU 14 - HG2 PRO 11 lone 0 41 - 1 - Peak 669 from cnoeabs.peaks (1.80, 1.80, 26.99 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 ARG 25 + HG3 ARG 25 OK 100 100 - 100 HG2 ARG 25 + HG2 ARG 25 OK 100 100 - 100 HG2 PRO 11 + HG2 PRO 11 OK 62 62 - 100 Reference assignment not found: HG2 ARG 25 - HG3 ARG 25 Peak 670 from cnoeabs.peaks (1.80, 1.80, 26.99 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 ARG 25 + HG3 ARG 25 OK 100 100 - 100 HG2 ARG 25 + HG2 ARG 25 OK 100 100 - 100 HG2 PRO 11 + HG2 PRO 11 OK 67 67 - 100 Peak 671 from cnoeabs.peaks (3.22, 1.80, 26.99 ppm; 3.23 A): 4 out of 12 assignments used, quality = 1.00: * HD2 ARG 25 + HG3 ARG 25 OK 100 100 - 100 - 3.0=100 HD3 ARG 25 + HG3 ARG 25 OK 100 100 - 100 - 3.0=100 HD3 ARG 25 + HG2 ARG 25 OK 100 100 - 100 - 3.0=100 HD2 ARG 25 + HG2 ARG 25 OK 100 100 - 100 - 3.0=100 HD2 ARG 65 - HG2 ARG 25 OK 22 100 - 22 - 654/2.9=2, 644/2.9=2...(9) HD2 ARG 65 - HG3 ARG 25 OK 22 100 - 22 - 654/2.9=2, 643/2.9=2...(9) HD3 ARG 25 - HG2 PRO 11 OK 18 79 - 23 - 3.8/652=2, ~68=2, 688=2...(10) HD2 ARG 25 - HG2 PRO 11 OK 18 79 - 23 - 3.8/652=2, ~68=2, 688=2...(10) HD2 ARG 65 - HG2 PRO 11 poor 8 79 - 11 - ~8940=3, 2186/1.8=1 HD3 ARG 36 - HG2 ARG 25 lone 5 91 - 5 - HD3 ARG 36 - HG3 ARG 25 lone 5 92 - 5 - HD3 ARG 36 - HG2 PRO 11 lone 2 67 - 3 - ~8940=1 Peak 672 from cnoeabs.peaks (3.22, 1.80, 26.99 ppm; 3.23 A): 4 out of 12 assignments used, quality = 1.00: HD2 ARG 25 + HG3 ARG 25 OK 100 100 - 100 - 3.0=100 * HD3 ARG 25 + HG3 ARG 25 OK 100 100 - 100 - 3.0=100 HD3 ARG 25 + HG2 ARG 25 OK 100 100 - 100 - 3.0=100 HD2 ARG 25 + HG2 ARG 25 OK 100 100 - 100 - 3.0=100 HD2 ARG 65 - HG2 ARG 25 OK 22 100 - 22 - 654/2.9=2, 644/2.9=2...(9) HD2 ARG 65 - HG3 ARG 25 OK 22 100 - 22 - 654/2.9=2, 643/2.9=2...(9) HD3 ARG 25 - HG2 PRO 11 OK 18 79 - 23 - 3.8/652=2, ~68=2, 688=2...(10) HD2 ARG 25 - HG2 PRO 11 OK 18 79 - 23 - 3.8/652=2, ~68=2, 688=2...(10) HD2 ARG 65 - HG2 PRO 11 poor 8 79 - 11 - ~8940=3, 2186/1.8=1 HD3 ARG 36 - HG2 ARG 25 lone 5 91 - 5 - HD3 ARG 36 - HG3 ARG 25 lone 5 92 - 5 - HD3 ARG 36 - HG2 PRO 11 lone 2 67 - 3 - ~8940=1 Peak 673 from cnoeabs.peaks (8.06, 1.80, 26.99 ppm; 5.35 A): 4 out of 15 assignments used, quality = 0.97: * H LYS 26 + HG3 ARG 25 OK 69 100 - 69 - 6276/4.8=22, 3.6/631=16...(14) H LYS 26 + HG2 ARG 25 OK 69 100 - 69 - 6276/4.8=22, 3.6/631=16...(13) H VAL 50 + HG3 ARG 25 OK 45 99 - 46 - 655/2.9=7, 6270/4.8=7...(15) H VAL 50 + HG2 ARG 25 OK 44 98 - 45 - 655/2.9=7, 6270/4.8=7...(14) H VAL 50 - HG2 PRO 11 OK 31 76 - 41 - 3.6/1589=5, 4.2/1597=5...(15) H ASP 18 - HG3 ARG 25 OK 26 95 - 28 - 655/2.9=4, 635/3.9=4...(10) H ASP 18 - HG2 ARG 25 OK 26 94 - 28 - 655/2.9=4, 635/3.9=4...(10) H LEU 17 - HG3 ARG 25 OK 22 97 - 22 - 655/2.9=4, 635/3.9=3...(6) H LEU 17 - HG2 ARG 25 OK 22 96 - 22 - 655/2.9=4, 635/3.9=3...(6) H LYS 26 - HG2 PRO 11 OK 17 79 - 22 - 4.4/652=4, 3.6/632=3...(6) H ASP 18 - HG2 PRO 11 poor 7 70 - 11 - 3.0/311=1 H LEU 17 - HG2 PRO 11 lone 7 73 - 10 - 6105/2.3=1 H GLU 14 - HG3 ARG 25 lone 5 68 - 7 - 655/2.9=1 H GLU 14 - HG2 ARG 25 lone 5 68 - 7 - 655/2.9=1 H GLU 14 - HG2 PRO 11 lone 1 47 - 3 - Peak 674 from cnoeabs.peaks (7.16, 3.22, 43.40 ppm; 4.44 A): 2 out of 15 assignments used, quality = 0.98: H ARG 25 + HD3 ARG 25 OK 87 100 - 87 - 6.2=37, 647/3.8=19...(16) * H ARG 25 + HD2 ARG 25 OK 87 100 - 87 - 6.2=37, 647/3.8=19...(16) QD TYR 60 - HD3 ARG 25 OK 22 93 - 24 - 647/3.8=6, 637/3.8=5...(6) QD TYR 60 - HD2 ARG 25 OK 22 93 - 24 - 647/3.8=6, 637/3.8=5...(6) H ARG 25 - HD2 ARG 65 OK 15 81 - 19 - 6268=4, 2.9/634=3...(7) HD2 HIS 23 - HD2 ARG 25 OK 13 100 - 13 - 647/3.8=3, 637/3.8=2...(7) HD2 HIS 23 - HD3 ARG 25 OK 13 100 - 13 - 647/3.8=3, 637/3.8=2...(7) QD PHE 74 - HD2 ARG 25 OK 12 98 - 12 - 647/3.8=2, 637/3.8=2...(6) QD PHE 74 - HD3 ARG 25 OK 12 98 - 12 - 647/3.8=2, 637/3.8=2...(6) HZ PHE 74 - HD3 ARG 25 OK 11 99 - 11 - 647/3.8=2, 637/3.8=2...(5) HZ PHE 74 - HD2 ARG 25 OK 11 99 - 11 - 647/3.8=2, 637/3.8=2...(5) QD TYR 60 - HD2 ARG 65 lone 3 70 - 4 - HZ PHE 74 - HD2 ARG 65 lone 2 77 - 3 - QD PHE 74 - HD2 ARG 65 lone 2 76 - 2 - HD2 HIS 23 - HD2 ARG 65 lone 2 81 - 2 - Peak 675 from cnoeabs.peaks (4.18, 3.22, 43.40 ppm; 4.08 A): 2 out of 15 assignments used, quality = 0.99: HA ARG 25 + HD3 ARG 25 OK 91 100 - 91 - 4.8=63, 634/1.8=16...(25) * HA ARG 25 + HD2 ARG 25 OK 91 100 - 91 - 4.8=63, 634/1.8=16...(25) HA PRO 43 - HD3 ARG 25 OK 27 92 - 30 - 648/3.8=6, 638/3.8=4...(12) HA PRO 43 - HD2 ARG 25 OK 27 92 - 30 - 648/3.8=6, 638/3.8=4...(12) HA ARG 25 - HD2 ARG 65 OK 17 81 - 20 - 633=4, 3.0/654=3...(7) HA ALA 77 - HD3 ARG 25 OK 14 81 - 18 - 648/3.8=4, ~8811=3...(7) HA ALA 77 - HD2 ARG 25 OK 14 81 - 18 - 648/3.8=4, ~8811=3...(7) HA PRO 43 - HD2 ARG 65 OK 14 69 - 21 - 1496/3.4=3, 1495/3.4=2...(7) HB THR 55 - HD2 ARG 25 lone 7 96 - 7 - 648/3.8=2, 638/3.8=1 HB THR 55 - HD3 ARG 25 lone 7 96 - 7 - 648/3.8=2, 638/3.8=1 HB THR 55 - HD2 ARG 65 lone 3 73 - 4 - HA ALA 77 - HD2 ARG 65 lone 2 58 - 4 - HA SER 86 - HD2 ARG 65 lone 1 46 - 3 - HA SER 86 - HD3 ARG 25 lone 1 65 - 2 - HA SER 86 - HD2 ARG 25 lone 1 65 - 2 - Peak 676 from cnoeabs.peaks (1.92, 3.22, 43.40 ppm; 3.27 A): 2 out of 45 assignments used, quality = 0.98: * HB2 ARG 25 + HD2 ARG 25 OK 85 100 - 85 - 3.8=66, 3.0/634=8...(22) HB2 ARG 25 + HD3 ARG 25 OK 85 100 - 85 - 3.8=66, 3.0/634=8...(22) HB3 ARG 36 - HD2 ARG 65 OK 33 79 - 42 - 3.6/1169=3, 1.8/1133=3...(24) HB2 PRO 43 - HD2 ARG 25 OK 22 97 - 22 - 649/3.8=3, 629/4.8=2...(10) HB2 PRO 43 - HD3 ARG 25 OK 22 97 - 22 - 649/3.8=3, 629/4.8=2...(10) HB3 LYS 80 - HD2 ARG 65 OK 16 52 - 31 - ~2641=2, 1.8/686=2...(13) HB2 PRO 43 - HD2 ARG 65 OK 15 75 - 20 - 644=2, 1504/3.4=1...(7) HG3 PRO 11 - HD2 ARG 25 OK 14 63 - 23 - 68/3.0=2, 68/3.0=2...(10) HG3 PRO 11 - HD3 ARG 25 OK 14 63 - 23 - 68/3.0=2, 68/3.0=2...(10) HB2 ARG 25 - HD2 ARG 65 OK 14 81 - 17 - 1.8/654=3, 643=2...(6) HB3 PRO 11 - HD3 ARG 25 OK 14 60 - 23 - 52/3.0=2, ~57=2...(12) HB3 PRO 11 - HD2 ARG 25 OK 14 60 - 23 - 52/3.0=2, ~57=2...(12) HB2 GLU 56 - HD3 ARG 25 OK 10 100 - 10 - 649/3.8=2, 8306/4.8=2 HB2 GLU 56 - HD2 ARG 25 OK 10 100 - 10 - 649/3.8=2, 8306/4.8=2 HB3 ARG 36 - HD2 ARG 25 lone 9 100 - 8 - HB3 ARG 36 - HD3 ARG 25 lone 9 100 - 8 - HB3 LYS 80 - HD2 ARG 25 poor 8 73 - 11 - 2646/4.8=1, 649/3.8=1 HB3 LYS 80 - HD3 ARG 25 poor 8 73 - 11 - 2646/4.8=1, 649/3.8=1 HB2 GLU 56 - HD2 ARG 65 lone 7 81 - 8 - HG3 PRO 11 - HD2 ARG 65 poor 5 44 - 12 - 8940/3.0=3, 8940/3.0=3 QE MET 42 - HD2 ARG 25 lone 4 97 - 4 - 7993/6.2=1 QE MET 42 - HD3 ARG 25 lone 4 97 - 4 - 7993/6.2=1 HB3 PRO 11 - HD2 ARG 65 lone 3 42 - 8 - ~8940=3 HB ILE 33 - HD3 ARG 25 lone 3 87 - 4 - ~7751=1 HB ILE 33 - HD2 ARG 25 lone 3 87 - 4 - ~7751=1 HB VAL 81 - HD3 ARG 25 lone 3 95 - 3 - HB VAL 81 - HD2 ARG 25 lone 3 95 - 3 - QE MET 59 - HD3 ARG 25 lone 3 90 - 3 - QE MET 59 - HD2 ARG 25 lone 3 90 - 3 - HB2 MET 59 - HD3 ARG 25 lone 3 87 - 3 - HB2 MET 59 - HD2 ARG 25 lone 3 87 - 3 - HB VAL 69 - HD2 ARG 65 lone 2 56 - 4 - HB VAL 69 - HD3 ARG 25 lone 2 78 - 2 - HB VAL 69 - HD2 ARG 25 lone 2 78 - 2 - HB VAL 81 - HD2 ARG 65 lone 2 72 - 2 - QE MET 82 - HD3 ARG 25 lone 2 100 - 2 - QE MET 82 - HD2 ARG 25 lone 2 100 - 2 - HB2 MET 59 - HD2 ARG 65 lone 1 64 - 2 - QE MET 59 - HD2 ARG 65 lone 1 67 - 2 - QE MET 82 - HD2 ARG 65 lone 1 80 - 1 - HB VAL 67 - HD3 ARG 25 lone 1 83 - 1 - HB VAL 67 - HD2 ARG 25 lone 1 83 - 1 - QE MET 42 - HD2 ARG 65 lone 1 74 - 1 - HB ILE 33 - HD2 ARG 65 lone 0 64 - 1 - HB VAL 67 - HD2 ARG 65 lone 0 60 - 1 - Peak 677 from cnoeabs.peaks (2.03, 3.22, 43.40 ppm; 3.34 A): 2 out of 33 assignments used, quality = 0.99: * HB3 ARG 25 + HD2 ARG 25 OK 88 100 - 88 - 3.8=71, 3.0/633=8...(24) HB3 ARG 25 + HD3 ARG 25 OK 88 100 - 88 - 3.8=71, 3.0/633=8...(24) HB3 ARG 65 - HD2 ARG 65 OK 45 48 - 93 - 3.4=91, 3.0/2145=6...(9) HB3 ARG 65 - HD2 ARG 25 OK 24 68 - 35 - 1.8/2154=4, 3.0/2145=4...(12) HB3 ARG 65 - HD3 ARG 25 OK 24 68 - 35 - 1.8/2154=4, 3.0/2145=4...(12) HB2 LYS 80 - HD2 ARG 65 OK 24 70 - 34 - 2638/3.4=3, 2641/3.0=3...(13) HB3 ARG 25 - HD2 ARG 65 OK 13 81 - 17 - 654=3, 1.8/643=2...(6) HB2 LYS 80 - HD2 ARG 25 OK 12 93 - 13 - 2634/4.8=2, 640/3.8=1...(4) HB2 LYS 80 - HD3 ARG 25 OK 12 93 - 13 - 2634/4.8=2, 640/3.8=1...(4) HG3 GLU 56 - HD3 ARG 25 OK 10 99 - 10 - 8309/4.8=2, 640/3.8=2 HG3 GLU 56 - HD2 ARG 25 OK 10 99 - 10 - 8309/4.8=2, 640/3.8=2 HB3 LYS 26 - HD2 ARG 25 OK 10 90 - 11 - 630/4.8=2, 4.0/682=2...(4) HB3 LYS 26 - HD3 ARG 25 OK 10 90 - 11 - 630/4.8=2, 4.0/682=2...(4) HG2 PRO 43 - HD3 ARG 25 poor 10 60 - 16 - 1516/4.8=2, 2.3/644=2...(4) HG2 PRO 43 - HD2 ARG 25 poor 10 60 - 16 - 1516/4.8=2, 2.3/644=2...(4) HB3 GLU 40 - HD2 ARG 65 poor 9 79 - 12 - ~7951=2, ~7953=1, ~9023=1 HG LEU 41 - HD2 ARG 65 poor 9 78 - 12 - ~7985=1 HG2 PRO 43 - HD2 ARG 65 poor 8 42 - 20 - 1520/3.4=2, 2.3/644=1...(5) HG3 GLU 56 - HD2 ARG 65 lone 6 78 - 8 - 8326/3.0=1, 8326/3.0=1 HB3 MET 27 - HD2 ARG 25 lone 6 100 - 6 - 630/4.8=1, 6265/6.2=1 HB3 MET 27 - HD3 ARG 25 lone 6 100 - 6 - 630/4.8=1, 6265/6.2=1 HG LEU 41 - HD2 ARG 25 lone 4 99 - 4 - HG LEU 41 - HD3 ARG 25 lone 4 99 - 4 - HB3 LYS 26 - HD2 ARG 65 lone 2 67 - 3 - HB3 GLU 40 - HD3 ARG 25 lone 2 100 - 2 - HB3 GLU 40 - HD2 ARG 25 lone 2 100 - 2 - HB2 GLU 72 - HD2 ARG 65 lone 2 67 - 3 - HB2 GLU 72 - HD3 ARG 25 lone 1 90 - 1 - HB2 GLU 72 - HD2 ARG 25 lone 1 90 - 1 - HB3 MET 27 - HD2 ARG 65 lone 1 80 - 1 - HB3 GLU 14 - HD3 ARG 25 lone 1 60 - 1 - HB3 GLU 14 - HD2 ARG 25 lone 1 60 - 1 - HB3 GLU 14 - HD2 ARG 65 lone 1 42 - 1 - Peak 678 from cnoeabs.peaks (1.80, 3.22, 43.40 ppm; 2.82 A): 4 out of 33 assignments used, quality = 1.00: HG2 ARG 25 + HD3 ARG 25 OK 87 100 - 87 - 3.0=84, 3.9/634=4...(9) * HG2 ARG 25 + HD2 ARG 25 OK 87 100 - 87 - 3.0=84, 3.9/634=4...(9) HG3 ARG 25 + HD3 ARG 25 OK 87 100 - 87 - 3.0=84, 3.9/633=4...(9) HG3 ARG 25 + HD2 ARG 25 OK 87 100 - 87 - 3.0=84, 3.9/633=4...(9) HG2 PRO 11 - HD3 ARG 25 OK 14 87 - 16 - 652/3.8=1, ~68=1, 671=1...(6) HG2 PRO 11 - HD2 ARG 25 OK 14 87 - 16 - 652/3.8=1, ~68=1, 671=1...(6) HG2 ARG 25 - HD2 ARG 65 OK 12 81 - 15 - 662=1, 2.9/653=1...(4) HG3 ARG 25 - HD2 ARG 65 OK 12 80 - 15 - 662=1, 2.9/654=1...(4) HB3 LYS 21 - HD3 ARG 25 lone 8 99 - 8 - 3.0/7548=2 HB3 LYS 21 - HD2 ARG 25 lone 8 99 - 8 - 3.0/7548=2 QE MET 76 - HD2 ARG 25 lone 6 93 - 6 - 8797/3.8=3, 8792/6.2=1 QE MET 76 - HD3 ARG 25 lone 6 93 - 6 - 8797/3.8=3, 8792/6.2=1 HG2 ARG 63 - HD2 ARG 65 lone 5 64 - 9 - 2073/1.8=1 HG2 PRO 11 - HD2 ARG 65 lone 5 64 - 7 - ~8940=2 HB3 ARG 31 - HD2 ARG 65 lone 4 70 - 6 - HB2 ARG 31 - HD2 ARG 65 lone 4 70 - 6 - HB2 ARG 66 - HD2 ARG 65 lone 3 73 - 4 - HB3 GLU 49 - HD2 ARG 25 lone 2 83 - 3 - HB3 GLU 49 - HD3 ARG 25 lone 2 83 - 3 - HG2 ARG 63 - HD2 ARG 25 lone 2 87 - 2 - HG2 ARG 63 - HD3 ARG 25 lone 2 87 - 2 - HB2 ARG 31 - HD3 ARG 25 lone 2 93 - 2 - HB2 ARG 31 - HD2 ARG 25 lone 2 93 - 2 - HB3 ARG 31 - HD2 ARG 25 lone 2 93 - 2 - HB3 ARG 31 - HD3 ARG 25 lone 2 93 - 2 - HB2 ARG 66 - HD2 ARG 25 lone 2 96 - 2 - HB2 ARG 66 - HD3 ARG 25 lone 2 96 - 2 - HB2 LYS 84 - HD2 ARG 25 lone 1 65 - 2 - HB2 LYS 84 - HD3 ARG 25 lone 1 65 - 2 - QE MET 76 - HD2 ARG 65 lone 1 70 - 1 - HB3 LYS 21 - HD2 ARG 65 lone 1 79 - 1 - HB2 LYS 84 - HD2 ARG 65 lone 1 46 - 1 - HB3 GLU 49 - HD2 ARG 65 lone 0 60 - 1 - Peak 679 from cnoeabs.peaks (1.80, 3.22, 43.40 ppm; 2.82 A): 4 out of 33 assignments used, quality = 1.00: * HG3 ARG 25 + HD2 ARG 25 OK 87 100 - 87 - 3.0=84, 3.9/634=4...(9) HG3 ARG 25 + HD3 ARG 25 OK 87 100 - 87 - 3.0=84, 3.9/634=4...(9) HG2 ARG 25 + HD3 ARG 25 OK 87 100 - 87 - 3.0=84, 3.9/634=4...(9) HG2 ARG 25 + HD2 ARG 25 OK 87 100 - 87 - 3.0=84, 3.9/634=4...(9) HG2 PRO 11 - HD3 ARG 25 OK 15 92 - 17 - 652/3.8=1, ~68=1, 671=1...(6) HG2 PRO 11 - HD2 ARG 25 OK 15 92 - 17 - 652/3.8=1, ~68=1, 671=1...(6) HG3 ARG 25 - HD2 ARG 65 OK 12 81 - 15 - 663=1, 2.9/654=1...(4) HG2 ARG 25 - HD2 ARG 65 OK 12 80 - 15 - 662=1, 2.9/654=1...(4) HB3 LYS 21 - HD2 ARG 25 lone 8 100 - 8 - 3.0/7548=2 HB3 LYS 21 - HD3 ARG 25 lone 8 100 - 8 - 3.0/7548=2 QE MET 76 - HD2 ARG 25 lone 6 97 - 6 - 8797/3.8=3, 8792/6.2=1 QE MET 76 - HD3 ARG 25 lone 6 97 - 6 - 8797/3.8=3, 8792/6.2=1 HG2 PRO 11 - HD2 ARG 65 lone 5 69 - 7 - ~8940=2 HG2 ARG 63 - HD2 ARG 65 lone 5 58 - 8 - HB2 ARG 31 - HD2 ARG 65 lone 5 74 - 6 - HB3 ARG 31 - HD2 ARG 65 lone 5 74 - 6 - HB2 ARG 66 - HD2 ARG 65 lone 3 76 - 4 - HB3 GLU 49 - HD3 ARG 25 lone 2 89 - 3 - HB3 GLU 49 - HD2 ARG 25 lone 2 89 - 3 - HG2 ARG 63 - HD2 ARG 25 lone 2 81 - 2 - HG2 ARG 63 - HD3 ARG 25 lone 2 81 - 2 - HB2 ARG 31 - HD3 ARG 25 lone 2 97 - 2 - HB2 ARG 31 - HD2 ARG 25 lone 2 97 - 2 - HB3 ARG 31 - HD2 ARG 25 lone 2 97 - 2 - HB3 ARG 31 - HD3 ARG 25 lone 2 97 - 2 - HB2 LYS 84 - HD2 ARG 25 lone 2 73 - 2 - HB2 LYS 84 - HD3 ARG 25 lone 2 73 - 2 - HB2 ARG 66 - HD3 ARG 25 lone 2 98 - 2 - HB2 ARG 66 - HD2 ARG 25 lone 2 98 - 2 - QE MET 76 - HD2 ARG 65 lone 1 74 - 1 - HB2 LYS 84 - HD2 ARG 65 lone 1 52 - 1 - HB3 LYS 21 - HD2 ARG 65 lone 1 80 - 1 - HB3 GLU 49 - HD2 ARG 65 lone 0 65 - 1 - Peak 680 from cnoeabs.peaks (3.22, 3.22, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 ARG 25 + HD3 ARG 25 OK 100 100 - 100 * HD2 ARG 25 + HD2 ARG 25 OK 100 100 - 100 HD2 ARG 65 + HD2 ARG 65 OK 81 81 - 100 Peak 681 from cnoeabs.peaks (3.22, 3.22, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 ARG 25 + HD3 ARG 25 OK 100 100 - 100 HD2 ARG 25 + HD2 ARG 25 OK 100 100 - 100 HD2 ARG 65 + HD2 ARG 65 OK 81 81 - 100 Reference assignment not found: HD3 ARG 25 - HD2 ARG 25 Peak 682 from cnoeabs.peaks (8.06, 3.22, 43.40 ppm; 5.99 A): 4 out of 15 assignments used, quality = 0.95: H LYS 26 + HD3 ARG 25 OK 63 100 - 64 - 6276/6.2=20, 3.6/634=20...(9) * H LYS 26 + HD2 ARG 25 OK 63 100 - 64 - 6276/6.2=20, 3.6/634=20...(9) H VAL 50 + HD3 ARG 25 OK 37 99 - 38 - 655/3.8=7, 635/4.8=7...(8) H VAL 50 + HD2 ARG 25 OK 37 99 - 38 - 655/3.8=7, 635/4.8=7...(8) H ASP 18 - HD2 ARG 25 OK 23 95 - 24 - 655/3.8=5, 635/4.8=4...(7) H ASP 18 - HD3 ARG 25 OK 23 95 - 24 - 655/3.8=5, 635/4.8=4...(7) H LEU 17 - HD2 ARG 25 OK 21 97 - 22 - 655/3.8=4, 635/4.8=4...(7) H LEU 17 - HD3 ARG 25 OK 21 97 - 22 - 655/3.8=4, 635/4.8=4...(7) H LYS 26 - HD2 ARG 65 OK 17 81 - 21 - 3.6/634=4, 4.4/654=4...(5) H ASP 18 - HD2 ARG 65 lone 6 72 - 9 - ~8535=1, ~8534=1 H GLU 14 - HD3 ARG 25 lone 6 68 - 8 - 655/3.8=1 H GLU 14 - HD2 ARG 25 lone 6 68 - 8 - 655/3.8=1 H LEU 17 - HD2 ARG 65 lone 5 74 - 7 - 4.5/9053=3 H GLU 14 - HD2 ARG 65 poor 5 48 - 11 - 6059/3.4=3, 6058/3.4=2 H VAL 50 - HD2 ARG 65 lone 5 77 - 6 - Peak 683 from cnoeabs.peaks (7.16, 3.22, 43.40 ppm; 4.44 A): 2 out of 15 assignments used, quality = 0.98: * H ARG 25 + HD3 ARG 25 OK 87 100 - 87 - 6.2=37, 647/3.8=19...(16) H ARG 25 + HD2 ARG 25 OK 87 100 - 87 - 6.2=37, 647/3.8=19...(16) QD TYR 60 - HD3 ARG 25 OK 22 93 - 24 - 647/3.8=6, 637/3.8=5...(6) QD TYR 60 - HD2 ARG 25 OK 22 93 - 24 - 647/3.8=6, 637/3.8=5...(6) H ARG 25 - HD2 ARG 65 OK 15 81 - 19 - 6268=4, 2.9/634=3...(7) HD2 HIS 23 - HD2 ARG 25 OK 13 100 - 13 - 647/3.8=3, 637/3.8=2...(7) HD2 HIS 23 - HD3 ARG 25 OK 13 100 - 13 - 647/3.8=3, 637/3.8=2...(7) QD PHE 74 - HD2 ARG 25 OK 12 98 - 12 - 647/3.8=2, 637/3.8=2...(6) QD PHE 74 - HD3 ARG 25 OK 12 98 - 12 - 647/3.8=2, 637/3.8=2...(6) HZ PHE 74 - HD3 ARG 25 OK 11 99 - 11 - 647/3.8=2, 637/3.8=2...(5) HZ PHE 74 - HD2 ARG 25 OK 11 99 - 11 - 647/3.8=2, 637/3.8=2...(5) QD TYR 60 - HD2 ARG 65 lone 3 70 - 4 - HZ PHE 74 - HD2 ARG 65 lone 2 77 - 3 - QD PHE 74 - HD2 ARG 65 lone 2 76 - 2 - HD2 HIS 23 - HD2 ARG 65 lone 2 81 - 2 - Peak 684 from cnoeabs.peaks (4.18, 3.22, 43.40 ppm; 4.08 A): 2 out of 15 assignments used, quality = 0.99: * HA ARG 25 + HD3 ARG 25 OK 91 100 - 91 - 4.8=63, 634/1.8=16...(25) HA ARG 25 + HD2 ARG 25 OK 91 100 - 91 - 4.8=63, 634/1.8=16...(25) HA PRO 43 - HD3 ARG 25 OK 27 92 - 30 - 648/3.8=6, 638/3.8=4...(12) HA PRO 43 - HD2 ARG 25 OK 27 92 - 30 - 648/3.8=6, 638/3.8=4...(12) HA ARG 25 - HD2 ARG 65 OK 17 81 - 20 - 633=4, 3.0/654=3...(7) HA ALA 77 - HD3 ARG 25 OK 14 81 - 18 - 648/3.8=4, ~8811=3...(7) HA ALA 77 - HD2 ARG 25 OK 14 81 - 18 - 648/3.8=4, ~8811=3...(7) HA PRO 43 - HD2 ARG 65 OK 14 69 - 21 - 1496/3.4=3, 1495/3.4=2...(7) HB THR 55 - HD2 ARG 25 lone 7 96 - 7 - 648/3.8=2, 638/3.8=1 HB THR 55 - HD3 ARG 25 lone 7 96 - 7 - 648/3.8=2, 638/3.8=1 HB THR 55 - HD2 ARG 65 lone 3 73 - 4 - HA ALA 77 - HD2 ARG 65 lone 2 58 - 4 - HA SER 86 - HD2 ARG 65 lone 1 46 - 3 - HA SER 86 - HD3 ARG 25 lone 1 65 - 2 - HA SER 86 - HD2 ARG 25 lone 1 65 - 2 - Peak 685 from cnoeabs.peaks (1.92, 3.22, 43.40 ppm; 3.27 A): 2 out of 45 assignments used, quality = 0.98: HB2 ARG 25 + HD2 ARG 25 OK 85 100 - 85 - 3.8=66, 3.0/634=8...(22) * HB2 ARG 25 + HD3 ARG 25 OK 85 100 - 85 - 3.8=66, 3.0/634=8...(22) HB3 ARG 36 - HD2 ARG 65 OK 33 79 - 42 - 3.6/1169=3, 1.8/1133=3...(24) HB2 PRO 43 - HD2 ARG 25 OK 22 97 - 22 - 649/3.8=3, 629/4.8=2...(10) HB2 PRO 43 - HD3 ARG 25 OK 22 97 - 22 - 649/3.8=3, 629/4.8=2...(10) HB3 LYS 80 - HD2 ARG 65 OK 16 52 - 31 - ~2641=2, 1.8/686=2...(13) HB2 PRO 43 - HD2 ARG 65 OK 15 75 - 20 - 644=2, 1504/3.4=1...(7) HG3 PRO 11 - HD2 ARG 25 OK 14 63 - 23 - 68/3.0=2, 68/3.0=2...(10) HG3 PRO 11 - HD3 ARG 25 OK 14 63 - 23 - 68/3.0=2, 68/3.0=2...(10) HB2 ARG 25 - HD2 ARG 65 OK 14 81 - 17 - 1.8/654=3, 643=2...(6) HB3 PRO 11 - HD3 ARG 25 OK 14 60 - 23 - 52/3.0=2, ~57=2...(12) HB3 PRO 11 - HD2 ARG 25 OK 14 60 - 23 - 52/3.0=2, ~57=2...(12) HB2 GLU 56 - HD3 ARG 25 OK 10 100 - 10 - 649/3.8=2, 8306/4.8=2 HB2 GLU 56 - HD2 ARG 25 OK 10 100 - 10 - 649/3.8=2, 8306/4.8=2 HB3 ARG 36 - HD2 ARG 25 lone 9 100 - 8 - HB3 ARG 36 - HD3 ARG 25 lone 9 100 - 8 - HB3 LYS 80 - HD2 ARG 25 poor 8 73 - 11 - 2646/4.8=1, 649/3.8=1 HB3 LYS 80 - HD3 ARG 25 poor 8 73 - 11 - 2646/4.8=1, 649/3.8=1 HB2 GLU 56 - HD2 ARG 65 lone 7 81 - 8 - HG3 PRO 11 - HD2 ARG 65 poor 5 44 - 12 - 8940/3.0=3, 8940/3.0=3 QE MET 42 - HD2 ARG 25 lone 4 97 - 4 - 7993/6.2=1 QE MET 42 - HD3 ARG 25 lone 4 97 - 4 - 7993/6.2=1 HB3 PRO 11 - HD2 ARG 65 lone 3 42 - 8 - ~8940=3 HB ILE 33 - HD3 ARG 25 lone 3 87 - 4 - ~7751=1 HB ILE 33 - HD2 ARG 25 lone 3 87 - 4 - ~7751=1 HB VAL 81 - HD3 ARG 25 lone 3 95 - 3 - HB VAL 81 - HD2 ARG 25 lone 3 95 - 3 - QE MET 59 - HD3 ARG 25 lone 3 90 - 3 - QE MET 59 - HD2 ARG 25 lone 3 90 - 3 - HB2 MET 59 - HD3 ARG 25 lone 3 87 - 3 - HB2 MET 59 - HD2 ARG 25 lone 3 87 - 3 - HB VAL 69 - HD2 ARG 65 lone 2 56 - 4 - HB VAL 69 - HD3 ARG 25 lone 2 78 - 2 - HB VAL 69 - HD2 ARG 25 lone 2 78 - 2 - HB VAL 81 - HD2 ARG 65 lone 2 72 - 2 - QE MET 82 - HD3 ARG 25 lone 2 100 - 2 - QE MET 82 - HD2 ARG 25 lone 2 100 - 2 - HB2 MET 59 - HD2 ARG 65 lone 1 64 - 2 - QE MET 59 - HD2 ARG 65 lone 1 67 - 2 - QE MET 82 - HD2 ARG 65 lone 1 80 - 1 - HB VAL 67 - HD3 ARG 25 lone 1 83 - 1 - HB VAL 67 - HD2 ARG 25 lone 1 83 - 1 - QE MET 42 - HD2 ARG 65 lone 1 74 - 1 - HB ILE 33 - HD2 ARG 65 lone 0 64 - 1 - HB VAL 67 - HD2 ARG 65 lone 0 60 - 1 - Peak 686 from cnoeabs.peaks (2.03, 3.22, 43.40 ppm; 3.34 A): 2 out of 33 assignments used, quality = 0.99: HB3 ARG 25 + HD2 ARG 25 OK 88 100 - 88 - 3.8=71, 3.0/633=8...(24) * HB3 ARG 25 + HD3 ARG 25 OK 88 100 - 88 - 3.8=71, 3.0/633=8...(24) HB3 ARG 65 - HD2 ARG 65 OK 45 48 - 93 - 3.4=91, 3.0/2145=6...(9) HB3 ARG 65 - HD2 ARG 25 OK 24 68 - 35 - 1.8/2154=4, 3.0/2145=4...(12) HB3 ARG 65 - HD3 ARG 25 OK 24 68 - 35 - 1.8/2154=4, 3.0/2145=4...(12) HB2 LYS 80 - HD2 ARG 65 OK 24 70 - 34 - 2638/3.4=3, 2641/3.0=3...(13) HB3 ARG 25 - HD2 ARG 65 OK 13 81 - 17 - 654=3, 1.8/643=2...(6) HB2 LYS 80 - HD2 ARG 25 OK 12 93 - 13 - 2634/4.8=2, 640/3.8=1...(4) HB2 LYS 80 - HD3 ARG 25 OK 12 93 - 13 - 2634/4.8=2, 640/3.8=1...(4) HG3 GLU 56 - HD3 ARG 25 OK 10 99 - 10 - 8309/4.8=2, 640/3.8=2 HG3 GLU 56 - HD2 ARG 25 OK 10 99 - 10 - 8309/4.8=2, 640/3.8=2 HB3 LYS 26 - HD2 ARG 25 OK 10 90 - 11 - 630/4.8=2, 4.0/682=2...(4) HB3 LYS 26 - HD3 ARG 25 OK 10 90 - 11 - 630/4.8=2, 4.0/682=2...(4) HG2 PRO 43 - HD3 ARG 25 poor 10 60 - 16 - 1516/4.8=2, 2.3/644=2...(4) HG2 PRO 43 - HD2 ARG 25 poor 10 60 - 16 - 1516/4.8=2, 2.3/644=2...(4) HB3 GLU 40 - HD2 ARG 65 poor 9 79 - 12 - ~7951=2, ~7953=1, ~9023=1 HG LEU 41 - HD2 ARG 65 poor 9 78 - 12 - ~7985=1 HG2 PRO 43 - HD2 ARG 65 poor 8 42 - 20 - 1520/3.4=2, 2.3/644=1...(5) HG3 GLU 56 - HD2 ARG 65 lone 6 78 - 8 - 8326/3.0=1, 8326/3.0=1 HB3 MET 27 - HD2 ARG 25 lone 6 100 - 6 - 630/4.8=1, 6265/6.2=1 HB3 MET 27 - HD3 ARG 25 lone 6 100 - 6 - 630/4.8=1, 6265/6.2=1 HG LEU 41 - HD2 ARG 25 lone 4 99 - 4 - HG LEU 41 - HD3 ARG 25 lone 4 99 - 4 - HB3 LYS 26 - HD2 ARG 65 lone 2 67 - 3 - HB3 GLU 40 - HD3 ARG 25 lone 2 100 - 2 - HB3 GLU 40 - HD2 ARG 25 lone 2 100 - 2 - HB2 GLU 72 - HD2 ARG 65 lone 2 67 - 3 - HB2 GLU 72 - HD3 ARG 25 lone 1 90 - 1 - HB2 GLU 72 - HD2 ARG 25 lone 1 90 - 1 - HB3 MET 27 - HD2 ARG 65 lone 1 80 - 1 - HB3 GLU 14 - HD3 ARG 25 lone 1 60 - 1 - HB3 GLU 14 - HD2 ARG 25 lone 1 60 - 1 - HB3 GLU 14 - HD2 ARG 65 lone 1 42 - 1 - Peak 687 from cnoeabs.peaks (1.80, 3.22, 43.40 ppm; 2.82 A): 4 out of 33 assignments used, quality = 1.00: * HG2 ARG 25 + HD3 ARG 25 OK 87 100 - 87 - 3.0=84, 3.9/634=4...(9) HG2 ARG 25 + HD2 ARG 25 OK 87 100 - 87 - 3.0=84, 3.9/634=4...(9) HG3 ARG 25 + HD3 ARG 25 OK 87 100 - 87 - 3.0=84, 3.9/633=4...(9) HG3 ARG 25 + HD2 ARG 25 OK 87 100 - 87 - 3.0=84, 3.9/633=4...(9) HG2 PRO 11 - HD3 ARG 25 OK 14 87 - 16 - 652/3.8=1, ~68=1, 671=1...(6) HG2 PRO 11 - HD2 ARG 25 OK 14 87 - 16 - 652/3.8=1, ~68=1, 671=1...(6) HG2 ARG 25 - HD2 ARG 65 OK 12 81 - 15 - 662=1, 2.9/653=1...(4) HG3 ARG 25 - HD2 ARG 65 OK 12 80 - 15 - 662=1, 2.9/654=1...(4) HB3 LYS 21 - HD3 ARG 25 lone 8 99 - 8 - 3.0/7548=2 HB3 LYS 21 - HD2 ARG 25 lone 8 99 - 8 - 3.0/7548=2 QE MET 76 - HD2 ARG 25 lone 6 93 - 6 - 8797/3.8=3, 8792/6.2=1 QE MET 76 - HD3 ARG 25 lone 6 93 - 6 - 8797/3.8=3, 8792/6.2=1 HG2 ARG 63 - HD2 ARG 65 lone 5 64 - 9 - 2073/1.8=1 HG2 PRO 11 - HD2 ARG 65 lone 5 64 - 7 - ~8940=2 HB3 ARG 31 - HD2 ARG 65 lone 4 70 - 6 - HB2 ARG 31 - HD2 ARG 65 lone 4 70 - 6 - HB2 ARG 66 - HD2 ARG 65 lone 3 73 - 4 - HB3 GLU 49 - HD2 ARG 25 lone 2 83 - 3 - HB3 GLU 49 - HD3 ARG 25 lone 2 83 - 3 - HG2 ARG 63 - HD2 ARG 25 lone 2 87 - 2 - HG2 ARG 63 - HD3 ARG 25 lone 2 87 - 2 - HB2 ARG 31 - HD3 ARG 25 lone 2 93 - 2 - HB2 ARG 31 - HD2 ARG 25 lone 2 93 - 2 - HB3 ARG 31 - HD2 ARG 25 lone 2 93 - 2 - HB3 ARG 31 - HD3 ARG 25 lone 2 93 - 2 - HB2 ARG 66 - HD2 ARG 25 lone 2 96 - 2 - HB2 ARG 66 - HD3 ARG 25 lone 2 96 - 2 - HB2 LYS 84 - HD2 ARG 25 lone 1 65 - 2 - HB2 LYS 84 - HD3 ARG 25 lone 1 65 - 2 - QE MET 76 - HD2 ARG 65 lone 1 70 - 1 - HB3 LYS 21 - HD2 ARG 65 lone 1 79 - 1 - HB2 LYS 84 - HD2 ARG 65 lone 1 46 - 1 - HB3 GLU 49 - HD2 ARG 65 lone 0 60 - 1 - Peak 688 from cnoeabs.peaks (1.80, 3.22, 43.40 ppm; 2.82 A): 4 out of 33 assignments used, quality = 1.00: HG3 ARG 25 + HD2 ARG 25 OK 87 100 - 87 - 3.0=84, 3.9/634=4...(9) * HG3 ARG 25 + HD3 ARG 25 OK 87 100 - 87 - 3.0=84, 3.9/634=4...(9) HG2 ARG 25 + HD3 ARG 25 OK 87 100 - 87 - 3.0=84, 3.9/634=4...(9) HG2 ARG 25 + HD2 ARG 25 OK 87 100 - 87 - 3.0=84, 3.9/634=4...(9) HG2 PRO 11 - HD3 ARG 25 OK 15 92 - 17 - 652/3.8=1, ~68=1, 671=1...(6) HG2 PRO 11 - HD2 ARG 25 OK 15 92 - 17 - 652/3.8=1, ~68=1, 671=1...(6) HG3 ARG 25 - HD2 ARG 65 OK 12 81 - 15 - 663=1, 2.9/654=1...(4) HG2 ARG 25 - HD2 ARG 65 OK 12 80 - 15 - 662=1, 2.9/654=1...(4) HB3 LYS 21 - HD2 ARG 25 lone 8 100 - 8 - 3.0/7548=2 HB3 LYS 21 - HD3 ARG 25 lone 8 100 - 8 - 3.0/7548=2 QE MET 76 - HD2 ARG 25 lone 6 97 - 6 - 8797/3.8=3, 8792/6.2=1 QE MET 76 - HD3 ARG 25 lone 6 97 - 6 - 8797/3.8=3, 8792/6.2=1 HG2 PRO 11 - HD2 ARG 65 lone 5 69 - 7 - ~8940=2 HG2 ARG 63 - HD2 ARG 65 lone 5 58 - 8 - HB2 ARG 31 - HD2 ARG 65 lone 5 74 - 6 - HB3 ARG 31 - HD2 ARG 65 lone 5 74 - 6 - HB2 ARG 66 - HD2 ARG 65 lone 3 76 - 4 - HB3 GLU 49 - HD3 ARG 25 lone 2 89 - 3 - HB3 GLU 49 - HD2 ARG 25 lone 2 89 - 3 - HG2 ARG 63 - HD2 ARG 25 lone 2 81 - 2 - HG2 ARG 63 - HD3 ARG 25 lone 2 81 - 2 - HB2 ARG 31 - HD3 ARG 25 lone 2 97 - 2 - HB2 ARG 31 - HD2 ARG 25 lone 2 97 - 2 - HB3 ARG 31 - HD2 ARG 25 lone 2 97 - 2 - HB3 ARG 31 - HD3 ARG 25 lone 2 97 - 2 - HB2 LYS 84 - HD2 ARG 25 lone 2 73 - 2 - HB2 LYS 84 - HD3 ARG 25 lone 2 73 - 2 - HB2 ARG 66 - HD3 ARG 25 lone 2 98 - 2 - HB2 ARG 66 - HD2 ARG 25 lone 2 98 - 2 - QE MET 76 - HD2 ARG 65 lone 1 74 - 1 - HB2 LYS 84 - HD2 ARG 65 lone 1 52 - 1 - HB3 LYS 21 - HD2 ARG 65 lone 1 80 - 1 - HB3 GLU 49 - HD2 ARG 65 lone 0 65 - 1 - Peak 689 from cnoeabs.peaks (3.22, 3.22, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 ARG 25 + HD3 ARG 25 OK 100 100 - 100 HD2 ARG 25 + HD2 ARG 25 OK 100 100 - 100 HD2 ARG 65 + HD2 ARG 65 OK 81 81 - 100 Reference assignment not found: HD2 ARG 25 - HD3 ARG 25 Peak 690 from cnoeabs.peaks (3.22, 3.22, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 ARG 25 + HD3 ARG 25 OK 100 100 - 100 HD2 ARG 25 + HD2 ARG 25 OK 100 100 - 100 HD2 ARG 65 + HD2 ARG 65 OK 81 81 - 100 Peak 691 from cnoeabs.peaks (8.06, 3.22, 43.40 ppm; 5.99 A): 4 out of 15 assignments used, quality = 0.95: * H LYS 26 + HD3 ARG 25 OK 63 100 - 64 - 6276/6.2=20, 3.6/634=20...(9) H LYS 26 + HD2 ARG 25 OK 63 100 - 64 - 6276/6.2=20, 3.6/634=20...(9) H VAL 50 + HD3 ARG 25 OK 37 99 - 38 - 655/3.8=7, 635/4.8=7...(8) H VAL 50 + HD2 ARG 25 OK 37 99 - 38 - 655/3.8=7, 635/4.8=7...(8) H ASP 18 - HD2 ARG 25 OK 23 95 - 24 - 655/3.8=5, 635/4.8=4...(7) H ASP 18 - HD3 ARG 25 OK 23 95 - 24 - 655/3.8=5, 635/4.8=4...(7) H LEU 17 - HD2 ARG 25 OK 21 97 - 22 - 655/3.8=4, 635/4.8=4...(7) H LEU 17 - HD3 ARG 25 OK 21 97 - 22 - 655/3.8=4, 635/4.8=4...(7) H LYS 26 - HD2 ARG 65 OK 17 81 - 21 - 3.6/634=4, 4.4/654=4...(5) H ASP 18 - HD2 ARG 65 lone 6 72 - 9 - ~8535=1, ~8534=1 H GLU 14 - HD3 ARG 25 lone 6 68 - 8 - 655/3.8=1 H GLU 14 - HD2 ARG 25 lone 6 68 - 8 - 655/3.8=1 H LEU 17 - HD2 ARG 65 lone 5 74 - 7 - 4.5/9053=3 H GLU 14 - HD2 ARG 65 poor 5 48 - 11 - 6059/3.4=3, 6058/3.4=2 H VAL 50 - HD2 ARG 65 lone 5 77 - 6 - Peak 692 from cnoeabs.peaks (8.06, 4.47, 55.43 ppm; 4.16 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 26 + HA LYS 26 OK 100 100 - 100 - 3.0=100 H VAL 50 - HA LYS 26 OK 19 99 - 19 - 716/3.0=3, 6295/3.6=3...(6) H LEU 17 - HA LYS 26 OK 13 97 - 14 - 716/3.0=3, 6295/3.6=3, 704/3.0=3 H ASP 18 - HA LYS 26 OK 13 94 - 14 - 6295/3.6=3, 716/3.0=3...(4) H GLU 14 - HA LYS 26 lone 4 68 - 5 - Peak 693 from cnoeabs.peaks (4.47, 4.47, 55.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 26 + HA LYS 26 OK 100 100 - 100 Peak 694 from cnoeabs.peaks (1.69, 4.47, 55.43 ppm; 3.37 A): 3 out of 14 assignments used, quality = 1.00: * HB2 LYS 26 + HA LYS 26 OK 100 100 - 100 - 3.0=100 HD2 LYS 26 + HA LYS 26 OK 58 81 - 72 - 4.7=38, 3.0/696=8...(25) HD3 LYS 26 + HA LYS 26 OK 56 78 - 72 - 4.7=38, 3.0/697=8...(25) HD3 LYS 80 - HA LYS 26 OK 43 97 - 45 - 718/3.0=4, 3.5/695=4...(19) HD2 LYS 84 - HA LYS 26 OK 24 71 - 35 - 1.8/750=3, 3.0/697=2...(14) HD3 LYS 84 - HA LYS 26 OK 24 68 - 35 - 1.8/750=3, 3.0/697=2...(14) QB ALA 77 - HA LYS 26 lone 8 81 - 10 - 6301/3.6=1, ~6277=1...(5) HG12 ILE 22 - HA LYS 26 lone 5 63 - 8 - 3.2/7497=3 HB2 MET 76 - HA LYS 26 lone 5 65 - 7 - 705=1 HB2 LYS 37 - HA LYS 26 lone 4 81 - 5 - HG3 ARG 63 - HA LYS 26 lone 4 99 - 4 - HB3 LYS 37 - HA LYS 26 lone 4 73 - 5 - HG2 ARG 31 - HA LYS 26 lone 2 87 - 3 - HB2 MET 42 - HA LYS 26 lone 2 73 - 3 - Peak 695 from cnoeabs.peaks (2.05, 4.47, 55.43 ppm; 3.24 A): 1 out of 12 assignments used, quality = 1.00: * HB3 LYS 26 + HA LYS 26 OK 100 100 - 100 - 3.0=100 HB2 LYS 80 - HA LYS 26 OK 41 100 - 41 - 707/3.0=5, 2639/4.0=3...(18) HB3 ARG 25 - HA LYS 26 OK 21 90 - 24 - 4.0/6258=5, 6279/3.0=5...(8) HB3 MET 27 - HA LYS 26 OK 14 83 - 17 - 6307/3.6=6, 6279/3.0=3...(5) HG3 GLU 56 - HA LYS 26 lone 10 98 - 10 - 8316/3.0=1, 6279/3.0=1 HG2 PRO 43 - HA LYS 26 lone 6 94 - 6 - 6286/3.0=1 HG LEU 41 - HA LYS 26 lone 5 98 - 5 - 6298/3.6=1 HB3 PRO 43 - HA LYS 26 lone 5 68 - 7 - ~6277=1, ~6278=1 HB3 GLU 40 - HA LYS 26 lone 3 97 - 3 - HB3 ARG 65 - HA LYS 26 lone 3 97 - 3 - HB2 GLU 72 - HA LYS 26 lone 3 100 - 3 - HG3 GLU 13 - HA LYS 26 lone 2 78 - 2 - Peak 696 from cnoeabs.peaks (1.41, 4.47, 55.43 ppm; 3.35 A): 2 out of 8 assignments used, quality = 0.97: HG3 LYS 26 + HA LYS 26 OK 82 100 - 82 - 4.0=61, 1.8/739=9...(23) * HG2 LYS 26 + HA LYS 26 OK 82 100 - 82 - 4.0=61, 1.8/739=9...(23) HG2 LYS 80 - HA LYS 26 OK 37 98 - 38 - 3.0/695=5, 721/3.0=4...(18) HG2 LYS 84 - HA LYS 26 OK 24 68 - 35 - 3.0/698=3, 3.0/698=3...(16) HG3 LYS 84 - HA LYS 26 OK 24 68 - 35 - 3.0/698=3, 3.0/698=3...(16) QB ALA 61 - HA LYS 26 lone 7 94 - 7 - 8423/3.6=3, 8425/3.0=1 HG LEU 35 - HA LYS 26 lone 3 94 - 3 - QB ALA 48 - HA LYS 26 lone 2 68 - 3 - Peak 697 from cnoeabs.peaks (1.41, 4.47, 55.43 ppm; 3.35 A): 2 out of 8 assignments used, quality = 0.97: * HG3 LYS 26 + HA LYS 26 OK 82 100 - 82 - 4.0=61, 1.8/739=9...(23) HG2 LYS 26 + HA LYS 26 OK 82 100 - 82 - 4.0=61, 1.8/739=9...(23) HG2 LYS 80 - HA LYS 26 OK 37 98 - 38 - 3.0/695=5, 721/3.0=4...(18) HG2 LYS 84 - HA LYS 26 OK 24 68 - 35 - 3.0/698=3, 3.0/698=3...(16) HG3 LYS 84 - HA LYS 26 OK 24 68 - 35 - 3.0/698=3, 3.0/698=3...(16) QB ALA 61 - HA LYS 26 lone 7 94 - 7 - 8423/3.6=3, 8425/3.0=1 HG LEU 35 - HA LYS 26 lone 3 94 - 3 - QB ALA 48 - HA LYS 26 lone 2 68 - 3 - Peak 698 from cnoeabs.peaks (1.67, 4.47, 55.43 ppm; 3.37 A): 3 out of 10 assignments used, quality = 0.99: HB2 LYS 26 + HA LYS 26 OK 81 81 - 100 - 3.0=100 HD3 LYS 26 + HA LYS 26 OK 73 100 - 73 - 4.7=38, 3.0/696=8...(25) * HD2 LYS 26 + HA LYS 26 OK 73 100 - 73 - 4.7=38, 3.0/696=8...(25) HD2 LYS 84 - HA LYS 26 OK 36 100 - 37 - 723/3.0=3, 750=3...(15) HD3 LYS 84 - HA LYS 26 OK 36 100 - 37 - 723/3.0=3, 750=3...(15) QB ALA 77 - HA LYS 26 OK 11 100 - 11 - 6301/3.6=2, 6289/3.0=2...(5) HG12 ILE 22 - HA LYS 26 lone 9 99 - 9 - 3.2/7497=3 HB3 LYS 37 - HA LYS 26 lone 6 100 - 6 - HB2 LYS 37 - HA LYS 26 lone 6 100 - 6 - HG3 ARG 63 - HA LYS 26 lone 2 63 - 3 - Peak 699 from cnoeabs.peaks (1.67, 4.47, 55.43 ppm; 3.67 A): 3 out of 10 assignments used, quality = 0.99: * HD3 LYS 26 + HA LYS 26 OK 81 100 - 81 - 4.7=49, 3.0/696=10...(25) HD2 LYS 26 + HA LYS 26 OK 81 100 - 81 - 4.7=49, 3.0/696=10...(25) HB2 LYS 26 + HA LYS 26 OK 78 78 - 100 - 3.0=100 HD2 LYS 84 - HA LYS 26 OK 43 100 - 43 - 750=4, 723/3.0=3...(19) HD3 LYS 84 - HA LYS 26 OK 43 100 - 43 - 750=4, 723/3.0=3...(19) QB ALA 77 - HA LYS 26 OK 13 100 - 13 - 6301/3.6=2, 6289/3.0=2...(6) HG12 ILE 22 - HA LYS 26 OK 11 99 - 11 - 3.2/7497=4 HB3 LYS 37 - HA LYS 26 lone 7 100 - 7 - HB2 LYS 37 - HA LYS 26 lone 7 100 - 7 - HG3 ARG 63 - HA LYS 26 lone 2 60 - 4 - Peak 702 from cnoeabs.peaks (7.62, 4.47, 55.43 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * H MET 27 + HA LYS 26 OK 100 100 - 100 - 3.6=100 H MET 59 - HA LYS 26 OK 16 94 - 17 - 6293/3.0=6, 793/4.8=4...(4) HD22 ASN 12 - HA LYS 26 lone 9 97 - 9 - 6293/3.0=3, 726/3.0=2...(4) HE22 GLN 83 - HA LYS 26 lone 2 73 - 3 - Peak 703 from cnoeabs.peaks (4.49, 1.69, 31.60 ppm; 3.71 A): 3 out of 6 assignments used, quality = 0.92: HA LYS 26 + HB2 LYS 26 OK 87 87 - 100 - 3.0=100 * HA HIS 23 + HB2 LYS 26 OK 24 100 - 24 - 715/1.8=8, 6273/4.0=5...(6) HA ALA 45 + HB2 LYS 26 OK 20 100 - 20 - 715/1.8=6, 2.1/8071=3...(6) HA LYS 26 - HB2 MET 76 lone 3 35 - 8 - ~7550=1, 3.6/6297=1 HA ALA 45 - HB2 MET 76 lone 2 47 - 5 - 2.1/8071=2 HA HIS 23 - HB2 MET 76 lone 1 47 - 2 - Peak 704 from cnoeabs.peaks (8.06, 1.69, 31.60 ppm; 3.94 A): 1 out of 10 assignments used, quality = 0.97: * H LYS 26 + HB2 LYS 26 OK 97 100 - 97 - 4.0=93, 6295/4.3=17...(13) H VAL 50 - HB2 LYS 26 OK 15 99 - 16 - 716/1.8=4, 692/3.0=3...(5) H LEU 17 - HB2 LYS 26 OK 12 97 - 12 - 716/1.8=3, 692/3.0=3, 6295/4.3=2 H ASP 18 - HB2 LYS 26 OK 11 95 - 11 - 716/1.8=3, 692/3.0=2, 6295/4.3=2 H LYS 26 - HB2 MET 76 lone 5 47 - 10 - 7550/3.0=2, 6281/4.2=2 H VAL 50 - HB2 MET 76 lone 3 44 - 8 - 6623/3.0=2 H ASP 18 - HB2 MET 76 lone 3 41 - 7 - 6122/4.0=2, 6623/3.0=1, ~7362=1 H GLU 14 - HB2 LYS 26 lone 3 68 - 4 - H LEU 17 - HB2 MET 76 lone 3 42 - 6 - 6103/4.0=4 H GLU 14 - HB2 MET 76 lone 2 26 - 6 - 6066/4.0=2 Peak 705 from cnoeabs.peaks (4.47, 1.69, 31.60 ppm; 3.49 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 26 + HB2 LYS 26 OK 100 100 - 100 - 3.0=100 HA HIS 23 - HB2 LYS 26 OK 18 89 - 21 - 717/1.8=6, 6273/4.0=4...(6) HA ALA 45 - HB2 LYS 26 OK 16 87 - 18 - 717/1.8=4, 2.1/8071=3...(8) HA LYS 26 - HB2 MET 76 lone 4 47 - 7 - HA ALA 45 - HB2 MET 76 lone 2 35 - 4 - 2.1/8071=2 HA HIS 23 - HB2 MET 76 lone 1 37 - 2 - Peak 706 from cnoeabs.peaks (1.69, 1.69, 31.60 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 26 + HB2 LYS 26 OK 100 100 - 100 HB2 MET 76 - HB2 MET 76 OK 25 25 - 100 Peak 707 from cnoeabs.peaks (2.05, 1.69, 31.60 ppm; 2.56 A): 1 out of 24 assignments used, quality = 1.00: * HB3 LYS 26 + HB2 LYS 26 OK 100 100 - 100 - 1.8=100 HB2 LYS 80 - HB2 LYS 26 OK 36 100 - 36 - 3.5/2687=3, 695/3.0=3...(14) HB3 ARG 25 - HB2 LYS 26 OK 12 90 - 13 - 4.4/704=5, 695/3.0=2, 6298/4.3=1 HB2 LYS 80 - HB2 MET 76 OK 11 47 - 24 - 2636/3.0=3, 8797/4.2=2...(8) HG3 GLU 56 - HB2 LYS 26 lone 8 98 - 8 - HB3 MET 27 - HB2 LYS 26 lone 7 83 - 8 - 4.0/6297=3, 6279/4.0=1 HB3 MET 27 - HB2 MET 76 poor 4 33 - 11 - 8797/4.2=2, ~2545=1 HG LEU 41 - HB2 LYS 26 lone 3 98 - 3 - HG2 PRO 43 - HB2 LYS 26 lone 3 95 - 3 - HB3 GLU 40 - HB2 LYS 26 lone 3 97 - 3 - HB3 LYS 26 - HB2 MET 76 lone 3 47 - 5 - HB3 ARG 65 - HB2 LYS 26 lone 2 97 - 2 - HB3 PRO 43 - HB2 LYS 26 lone 2 68 - 3 - HB2 GLU 72 - HB2 LYS 26 lone 2 100 - 2 - HB3 ARG 25 - HB2 MET 76 lone 2 38 - 4 - 8797/4.2=2 HG LEU 41 - HB2 MET 76 lone 1 44 - 3 - HG3 GLU 13 - HB2 LYS 26 lone 1 78 - 1 - HG3 GLU 56 - HB2 MET 76 lone 1 44 - 2 - HG2 PRO 43 - HB2 MET 76 lone 1 41 - 1 - HB3 GLU 40 - HB2 MET 76 lone 1 42 - 1 - HB3 ARG 65 - HB2 MET 76 lone 1 43 - 1 - HB3 PRO 43 - HB2 MET 76 lone 0 26 - 2 - HB2 GLU 72 - HB2 MET 76 lone 0 47 - 1 - HG3 GLU 13 - HB2 MET 76 lone 0 31 - 1 - Peak 708 from cnoeabs.peaks (1.41, 1.69, 31.60 ppm; 3.28 A): 3 out of 16 assignments used, quality = 1.00: HG3 LYS 26 + HB2 LYS 26 OK 100 100 - 100 - 2.9=100 * HG2 LYS 26 + HB2 LYS 26 OK 100 100 - 100 - 2.9=100 HG2 LYS 80 + HB2 LYS 26 OK 51 98 - 53 - 3.0/2687=6, 3.0/707=6...(27) HG3 LYS 84 - HB2 LYS 26 OK 25 68 - 37 - 721/1.8=3, 696/3.0=2...(12) HG2 LYS 84 - HB2 LYS 26 OK 25 68 - 37 - 720/1.8=3, 697/3.0=2...(12) HG2 LYS 80 - HB2 MET 76 OK 15 44 - 34 - 3.0/2687=3, 2665=3...(17) QB ALA 61 - HB2 LYS 26 lone 8 95 - 8 - 8423/4.3=2 HG LEU 35 - HB2 LYS 26 lone 5 95 - 6 - QB ALA 61 - HB2 MET 76 lone 4 41 - 9 - 8424/4.4=2, 8441/1.8=1 HG3 LYS 26 - HB2 MET 76 lone 3 47 - 7 - HG2 LYS 26 - HB2 MET 76 lone 3 47 - 7 - QB ALA 48 - HB2 LYS 26 lone 2 68 - 3 - QB ALA 48 - HB2 MET 76 lone 1 26 - 3 - HG LEU 35 - HB2 MET 76 lone 1 41 - 2 - HG3 LYS 84 - HB2 MET 76 lone 1 26 - 3 - HG2 LYS 84 - HB2 MET 76 lone 1 26 - 3 - Peak 709 from cnoeabs.peaks (1.41, 1.69, 31.60 ppm; 3.28 A): 3 out of 16 assignments used, quality = 1.00: * HG3 LYS 26 + HB2 LYS 26 OK 100 100 - 100 - 2.9=100 HG2 LYS 26 + HB2 LYS 26 OK 100 100 - 100 - 2.9=100 HG2 LYS 80 + HB2 LYS 26 OK 51 98 - 53 - 3.0/2687=6, 3.0/707=6...(27) HG3 LYS 84 - HB2 LYS 26 OK 25 68 - 37 - 721/1.8=3, 696/3.0=2...(12) HG2 LYS 84 - HB2 LYS 26 OK 25 68 - 37 - 720/1.8=3, 697/3.0=2...(12) HG2 LYS 80 - HB2 MET 76 OK 15 44 - 34 - 3.0/2687=3, 2665=3...(17) QB ALA 61 - HB2 LYS 26 lone 8 95 - 8 - 8423/4.3=2 HG LEU 35 - HB2 LYS 26 lone 5 95 - 6 - QB ALA 61 - HB2 MET 76 lone 4 41 - 9 - 8424/4.4=2, 8441/1.8=1 HG3 LYS 26 - HB2 MET 76 lone 3 47 - 7 - HG2 LYS 26 - HB2 MET 76 lone 3 47 - 7 - QB ALA 48 - HB2 LYS 26 lone 2 68 - 3 - QB ALA 48 - HB2 MET 76 lone 1 26 - 3 - HG LEU 35 - HB2 MET 76 lone 1 41 - 2 - HG3 LYS 84 - HB2 MET 76 lone 1 26 - 3 - HG2 LYS 84 - HB2 MET 76 lone 1 26 - 3 - Peak 710 from cnoeabs.peaks (1.67, 1.69, 31.60 ppm; diagonal): 1 out of 1 assignment used, quality = 0.81: HB2 LYS 26 + HB2 LYS 26 OK 81 81 - 100 Reference assignment not found: HD2 LYS 26 - HB2 LYS 26 Peak 711 from cnoeabs.peaks (1.67, 1.69, 31.60 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HB2 LYS 26 + HB2 LYS 26 OK 78 78 - 100 Reference assignment not found: HD3 LYS 26 - HB2 LYS 26 Peak 714 from cnoeabs.peaks (7.62, 1.69, 31.60 ppm; 5.74 A): 1 out of 8 assignments used, quality = 1.00: * H MET 27 + HB2 LYS 26 OK 100 100 - 100 - 4.3=100 H MET 59 - HB2 LYS 26 OK 29 95 - 30 - 6293/4.0=8, 726/1.8=7...(5) HD22 ASN 12 - HB2 LYS 26 OK 15 97 - 15 - 726/1.8=4, 6293/4.0=4, 702/3.0=4 H MET 59 - HB2 MET 76 OK 13 41 - 33 - ~8386=8, 4.6/8416=7...(6) H MET 27 - HB2 MET 76 OK 13 47 - 27 - 7555/3.0=8, 6308/3.0=3...(9) HE22 GLN 83 - HB2 LYS 26 lone 5 73 - 6 - 726/1.8=1 HD22 ASN 12 - HB2 MET 76 lone 1 42 - 3 - HE22 GLN 83 - HB2 MET 76 lone 1 28 - 3 - Peak 715 from cnoeabs.peaks (4.49, 2.05, 31.60 ppm; 3.62 A): 3 out of 3 assignments used, quality = 0.92: HA LYS 26 + HB3 LYS 26 OK 87 87 - 100 - 3.0=100 * HA HIS 23 + HB3 LYS 26 OK 28 100 - 28 - 593=7, 703/1.8=6...(8) HA ALA 45 + HB3 LYS 26 OK 19 100 - 19 - 703/1.8=5, ~8071=3...(6) Peak 716 from cnoeabs.peaks (8.06, 2.05, 31.60 ppm; 4.35 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 26 + HB3 LYS 26 OK 100 100 - 100 - 4.0=100 H VAL 50 - HB3 LYS 26 OK 18 99 - 19 - 704/1.8=4, 692/3.0=4...(5) H LEU 17 - HB3 LYS 26 OK 15 97 - 15 - 704/1.8=3, 692/3.0=3...(4) H ASP 18 - HB3 LYS 26 OK 14 95 - 14 - 704/1.8=3, 692/3.0=3...(4) H GLU 14 - HB3 LYS 26 lone 4 68 - 6 - Peak 717 from cnoeabs.peaks (4.47, 2.05, 31.60 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 26 + HB3 LYS 26 OK 100 100 - 100 - 3.0=100 HA HIS 23 - HB3 LYS 26 OK 21 89 - 24 - 593=5, 705/1.8=4...(8) HA ALA 45 - HB3 LYS 26 OK 15 87 - 16 - 705/1.8=4, ~8071=2...(5) Peak 718 from cnoeabs.peaks (1.69, 2.05, 31.60 ppm; 2.54 A): 1 out of 14 assignments used, quality = 1.00: * HB2 LYS 26 + HB3 LYS 26 OK 100 100 - 100 - 1.8=100 HD2 LYS 26 - HB3 LYS 26 OK 40 81 - 50 - 3.7=31, 694/3.0=2...(15) HD3 LYS 26 - HB3 LYS 26 OK 39 78 - 50 - 3.7=31, 694/3.0=2...(15) HD3 LYS 80 - HB3 LYS 26 OK 36 97 - 37 - 2695/2.9=3, 2695/2.9=3...(13) HD2 LYS 84 - HB3 LYS 26 OK 15 71 - 21 - 3.0/720=1, 3.0/720=1...(4) HD3 LYS 84 - HB3 LYS 26 OK 14 68 - 21 - 3.0/720=1, 3.0/720=1, 1.8/752=1 QB ALA 77 - HB3 LYS 26 lone 5 81 - 6 - 2.1/2577=1 HB2 MET 76 - HB3 LYS 26 lone 3 65 - 5 - HB2 LYS 37 - HB3 LYS 26 lone 3 81 - 4 - HB3 LYS 37 - HB3 LYS 26 lone 3 73 - 3 - HG12 ILE 22 - HB3 LYS 26 lone 2 63 - 4 - HG3 ARG 63 - HB3 LYS 26 lone 2 99 - 2 - HB2 MET 42 - HB3 LYS 26 lone 1 73 - 2 - HG2 ARG 31 - HB3 LYS 26 lone 1 87 - 1 - Peak 719 from cnoeabs.peaks (2.05, 2.05, 31.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 26 + HB3 LYS 26 OK 100 100 - 100 Peak 720 from cnoeabs.peaks (1.41, 2.05, 31.60 ppm; 3.31 A): 3 out of 8 assignments used, quality = 1.00: HG3 LYS 26 + HB3 LYS 26 OK 100 100 - 100 - 2.9=100 * HG2 LYS 26 + HB3 LYS 26 OK 100 100 - 100 - 2.9=100 HG2 LYS 80 + HB3 LYS 26 OK 51 98 - 52 - 709/1.8=5, 3.0/718=4...(27) HG2 LYS 84 - HB3 LYS 26 OK 27 68 - 40 - 3.0/723=3, 3.0/723=3...(14) HG3 LYS 84 - HB3 LYS 26 OK 27 68 - 40 - 3.0/723=3, 3.0/723=3...(14) QB ALA 61 - HB3 LYS 26 lone 8 95 - 8 - 8423/4.3=2 HG LEU 35 - HB3 LYS 26 lone 5 95 - 6 - QB ALA 48 - HB3 LYS 26 lone 2 68 - 3 - Peak 721 from cnoeabs.peaks (1.41, 2.05, 31.60 ppm; 3.31 A): 3 out of 8 assignments used, quality = 1.00: * HG3 LYS 26 + HB3 LYS 26 OK 100 100 - 100 - 2.9=100 HG2 LYS 26 + HB3 LYS 26 OK 100 100 - 100 - 2.9=100 HG2 LYS 80 + HB3 LYS 26 OK 51 98 - 52 - 709/1.8=5, 3.0/718=4...(27) HG2 LYS 84 - HB3 LYS 26 OK 27 68 - 40 - 3.0/723=3, 3.0/723=3...(14) HG3 LYS 84 - HB3 LYS 26 OK 27 68 - 40 - 3.0/723=3, 3.0/723=3...(14) QB ALA 61 - HB3 LYS 26 lone 8 95 - 8 - 8423/4.3=2 HG LEU 35 - HB3 LYS 26 lone 5 95 - 6 - QB ALA 48 - HB3 LYS 26 lone 2 68 - 3 - Peak 722 from cnoeabs.peaks (1.67, 2.05, 31.60 ppm; 2.54 A): 3 out of 10 assignments used, quality = 0.95: HB2 LYS 26 + HB3 LYS 26 OK 81 81 - 100 - 1.8=100 HD3 LYS 26 + HB3 LYS 26 OK 51 100 - 51 - 3.7=31, 698/3.0=3...(18) * HD2 LYS 26 + HB3 LYS 26 OK 51 100 - 51 - 3.7=31, 698/3.0=3...(18) HD2 LYS 84 - HB3 LYS 26 OK 22 100 - 22 - 698/3.0=2, 3.0/720=1...(5) HD3 LYS 84 - HB3 LYS 26 OK 22 100 - 22 - 698/3.0=2, 3.0/721=1...(5) QB ALA 77 - HB3 LYS 26 lone 7 100 - 7 - 2.1/2577=1 HG12 ILE 22 - HB3 LYS 26 lone 4 99 - 4 - HB3 LYS 37 - HB3 LYS 26 lone 4 100 - 4 - HB2 LYS 37 - HB3 LYS 26 lone 4 100 - 4 - HG3 ARG 63 - HB3 LYS 26 lone 1 63 - 2 - Peak 723 from cnoeabs.peaks (1.67, 2.05, 31.60 ppm; 2.87 A): 3 out of 10 assignments used, quality = 0.97: HB2 LYS 26 + HB3 LYS 26 OK 78 78 - 100 - 1.8=100 * HD3 LYS 26 + HB3 LYS 26 OK 66 100 - 66 - 3.7=45, 698/3.0=4...(18) HD2 LYS 26 + HB3 LYS 26 OK 66 100 - 66 - 3.7=45, 698/3.0=4...(18) HD2 LYS 84 - HB3 LYS 26 OK 29 100 - 29 - 698/3.0=2, 3.0/721=2...(10) HD3 LYS 84 - HB3 LYS 26 OK 29 100 - 29 - 698/3.0=2, 3.0/721=2...(10) QB ALA 77 - HB3 LYS 26 OK 10 100 - 10 - 2.1/2577=2, 8813=1, 6301/4.3=1 HG12 ILE 22 - HB3 LYS 26 lone 6 99 - 6 - HB3 LYS 37 - HB3 LYS 26 lone 6 100 - 5 - HB2 LYS 37 - HB3 LYS 26 lone 6 100 - 5 - HG3 ARG 63 - HB3 LYS 26 lone 2 60 - 3 - Peak 724 from cnoeabs.peaks (2.98, 2.05, 31.60 ppm; 6.06 A): 4 out of 6 assignments used, quality = 1.00: * HE2 LYS 26 + HB3 LYS 26 OK 100 100 - 100 - 5.0=100 HE3 LYS 26 + HB3 LYS 26 OK 100 100 - 100 - 5.0=100 HE2 LYS 84 + HB3 LYS 26 OK 69 100 - 69 - 772/3.0=5, 3.0/723=5...(39) HE3 LYS 84 + HB3 LYS 26 OK 68 99 - 69 - 772/3.0=5, 3.0/723=5...(39) HB2 ASN 34 - HB3 LYS 26 OK 11 100 - 11 - 7767/3.7=3, 7767/3.7=3 HD2 ARG 16 - HB3 LYS 26 lone 5 71 - 7 - Peak 725 from cnoeabs.peaks (2.98, 2.05, 31.60 ppm; 6.06 A): 4 out of 8 assignments used, quality = 1.00: * HE3 LYS 26 + HB3 LYS 26 OK 100 100 - 100 - 5.0=100 HE2 LYS 26 + HB3 LYS 26 OK 100 100 - 100 - 5.0=100 HE2 LYS 84 + HB3 LYS 26 OK 68 98 - 69 - 772/3.0=5, 3.0/723=5...(39) HE3 LYS 84 + HB3 LYS 26 OK 66 96 - 69 - 3.0/723=5, 3.0/723=5...(39) HB2 ASN 34 - HB3 LYS 26 OK 11 99 - 11 - 7767/3.7=3, 7767/3.7=3 HB2 TYR 60 - HB3 LYS 26 poor 9 57 - 16 - 4.4/8403=3, ~8414=3...(6) HB3 ASN 12 - HB3 LYS 26 lone 5 60 - 9 - 3.5/726=4, 94/4.3=1 HD2 ARG 16 - HB3 LYS 26 lone 4 60 - 7 - Peak 726 from cnoeabs.peaks (7.62, 2.05, 31.60 ppm; 5.46 A): 1 out of 4 assignments used, quality = 1.00: * H MET 27 + HB3 LYS 26 OK 100 100 - 100 - 4.3=100 H MET 59 - HB3 LYS 26 OK 23 95 - 24 - 6293/4.0=7, 714/1.8=6, 702/3.0=6 HD22 ASN 12 - HB3 LYS 26 OK 14 97 - 14 - 6293/4.0=3, 702/3.0=3, 714/1.8=3 HE22 GLN 83 - HB3 LYS 26 lone 4 73 - 5 - Peak 727 from cnoeabs.peaks (8.06, 1.41, 24.73 ppm; 4.49 A): 2 out of 25 assignments used, quality = 1.00: * H LYS 26 + HG2 LYS 26 OK 97 100 - 97 - 4.7=85, 704/2.9=23...(21) H LYS 26 + HG3 LYS 26 OK 97 100 - 97 - 4.7=85, 704/2.9=23...(21) H LYS 26 - HG2 LYS 80 OK 33 77 - 43 - 6288=6, 3.0/696=6...(12) H VAL 50 - HG2 LYS 26 OK 21 99 - 21 - 716/2.9=4, 704/2.9=4...(6) H VAL 50 - HG3 LYS 26 OK 21 99 - 21 - 716/2.9=4, 704/2.9=4...(6) H LYS 26 - HG3 LYS 84 OK 17 41 - 42 - 6287=4, 3.0/696=4...(21) H LYS 26 - HG2 LYS 84 OK 17 41 - 42 - 6287=4, 3.0/696=4...(21) H VAL 50 - HG2 LYS 80 OK 16 74 - 22 - 6623/3.8=4, 8147/1.8=3...(8) H ASP 18 - HG2 LYS 26 OK 13 95 - 14 - 716/2.9=3, 704/2.9=3, 692/4.0=3 H ASP 18 - HG3 LYS 26 OK 13 95 - 14 - 716/2.9=3, 704/2.9=3, 692/4.0=3 H LEU 17 - HG3 LYS 26 OK 13 97 - 14 - 716/2.9=3, 704/2.9=3, 692/4.0=3 H LEU 17 - HG2 LYS 26 OK 13 97 - 14 - 716/2.9=3, 704/2.9=3, 692/4.0=3 H LEU 17 - HG2 LYS 80 lone 7 71 - 10 - 6106/1.8=3, ~8964=1 H VAL 50 - HG2 LYS 84 poor 7 39 - 17 - 3.9/8165=3, 6629/2.9=2...(6) H VAL 50 - HG3 LYS 84 poor 7 39 - 17 - 3.9/8165=3, 6629/2.9=2...(6) H ASP 18 - HG2 LYS 84 poor 6 35 - 17 - 6135/4.9=2, 6131/4.0=2...(5) H ASP 18 - HG3 LYS 84 poor 6 35 - 17 - 6135/4.9=2, 6131/4.0=2...(5) H ASP 18 - HG2 LYS 80 lone 6 69 - 8 - 8147/1.8=1 H LEU 17 - HG2 LYS 84 lone 3 37 - 9 - 6106/1.8=2, ~8964=1 H LEU 17 - HG3 LYS 84 lone 3 37 - 9 - 6106/1.8=2, ~8964=1 H GLU 14 - HG3 LYS 26 lone 3 68 - 4 - H GLU 14 - HG2 LYS 26 lone 3 68 - 4 - H GLU 14 - HG2 LYS 80 lone 1 46 - 3 - H GLU 14 - HG3 LYS 84 lone 1 22 - 3 - H GLU 14 - HG2 LYS 84 lone 1 22 - 3 - Peak 728 from cnoeabs.peaks (4.47, 1.41, 24.73 ppm; 3.69 A): 2 out of 15 assignments used, quality = 1.00: * HA LYS 26 + HG2 LYS 26 OK 93 100 - 93 - 4.0=81, 696/1.8=13...(25) HA LYS 26 + HG3 LYS 26 OK 93 100 - 93 - 4.0=81, 696/1.8=13...(25) HA LYS 26 - HG2 LYS 80 OK 36 77 - 46 - 696=7, 695/3.0=6...(21) HA LYS 26 - HG2 LYS 84 OK 18 41 - 44 - 697=5, 696/1.8=4...(23) HA LYS 26 - HG3 LYS 84 OK 18 41 - 44 - 697=5, 696/1.8=4...(23) HA HIS 23 - HG2 LYS 26 OK 17 89 - 19 - 593/2.9=6, 705/2.9=4...(6) HA HIS 23 - HG3 LYS 26 OK 17 89 - 19 - 593/2.9=6, 705/2.9=4...(6) HA ALA 45 - HG3 LYS 26 OK 13 87 - 15 - 705/2.9=3, 717/2.9=3...(4) HA ALA 45 - HG2 LYS 26 OK 13 87 - 15 - 705/2.9=3, 717/2.9=3...(4) HA ALA 45 - HG2 LYS 80 poor 8 61 - 13 - 1542/1.8=3, ~8071=2...(5) HA HIS 23 - HG2 LYS 80 lone 2 63 - 3 - HA HIS 23 - HG3 LYS 84 lone 1 32 - 4 - HA HIS 23 - HG2 LYS 84 lone 1 32 - 4 - HA ALA 45 - HG3 LYS 84 lone 1 31 - 3 - HA ALA 45 - HG2 LYS 84 lone 1 31 - 3 - Peak 729 from cnoeabs.peaks (1.69, 1.41, 24.73 ppm; 3.02 A): 9 out of 70 assignments used, quality = 1.00: * HB2 LYS 26 + HG2 LYS 26 OK 100 100 - 100 - 2.9=100 HB2 LYS 26 + HG3 LYS 26 OK 100 100 - 100 - 2.9=100 HD2 LYS 26 + HG2 LYS 26 OK 81 81 - 100 - 3.0=100 HD2 LYS 26 + HG3 LYS 26 OK 81 81 - 100 - 3.0=100 HD3 LYS 26 + HG2 LYS 26 OK 78 78 - 100 - 3.0=100 HD3 LYS 26 + HG3 LYS 26 OK 78 78 - 100 - 3.0=100 HD3 LYS 80 + HG2 LYS 80 OK 72 72 - 100 - 3.0=100 HD3 LYS 80 + HG3 LYS 26 OK 54 97 - 56 - 2695=8, 1.8/2684=7...(24) HD3 LYS 80 + HG2 LYS 26 OK 54 97 - 56 - 2695=8, 1.8/2684=7...(24) HB2 LYS 26 - HG2 LYS 80 OK 34 77 - 44 - 708=6, 2687/3.0=5...(23) HD2 LYS 84 - HG2 LYS 26 OK 23 71 - 33 - 3.7/8998=2, 3.7/8999=2...(10) HD2 LYS 84 - HG3 LYS 26 OK 23 71 - 33 - 3.7/8998=2, 3.7/8999=2...(10) HD2 LYS 84 - HG3 LYS 84 OK 23 23 - 100 - 3.0=100 HD2 LYS 84 - HG2 LYS 84 OK 23 23 - 100 - 3.0=100 HD3 LYS 84 - HG3 LYS 26 OK 23 68 - 33 - 3.7/8998=2, 3.7/8999=2...(10) HD3 LYS 84 - HG2 LYS 26 OK 23 68 - 33 - 3.7/8998=2, 3.7/8999=2...(10) HD3 LYS 84 - HG2 LYS 84 OK 22 22 - 100 - 3.0=100 HD3 LYS 84 - HG3 LYS 84 OK 22 22 - 100 - 3.0=100 HD2 LYS 26 - HG2 LYS 80 OK 14 55 - 25 - 3.7/721=3, 3.7/708=2...(8) QB ALA 77 - HG2 LYS 80 OK 13 55 - 24 - ~2634=4, ~8881=3...(10) HD3 LYS 26 - HG2 LYS 80 OK 13 53 - 25 - 3.7/721=3, 3.7/709=2...(8) HB2 LYS 26 - HG2 LYS 84 OK 13 41 - 32 - 708=3, 1.8/720=3...(12) HB2 LYS 26 - HG3 LYS 84 OK 13 41 - 32 - 708=3, 1.8/721=3...(12) HB2 MET 76 - HG2 LYS 80 OK 12 43 - 27 - 2687/3.0=2, 2642/3.0=2...(14) HD2 LYS 26 - HG3 LYS 84 poor 9 28 - 34 - ~2862=1, 3.7/720=1...(13) HD2 LYS 26 - HG2 LYS 84 poor 9 28 - 34 - ~2862=1, 3.7/720=1...(13) HD3 LYS 26 - HG3 LYS 84 poor 9 27 - 34 - 3.7/720=1, ~2862=1...(13) HD3 LYS 26 - HG2 LYS 84 poor 9 27 - 34 - 3.7/720=1, ~2862=1...(13) HB2 MET 42 - HG2 LYS 80 poor 7 50 - 15 - 8037/1.8=2, 2687/3.0=2...(5) HD2 LYS 84 - HG2 LYS 80 poor 7 48 - 15 - 3.0/2673=1, 3.0/2673=1 HD3 LYS 80 - HG3 LYS 84 poor 7 37 - 18 - 2696/1.8=3, ~2685=2...(4) HD3 LYS 80 - HG2 LYS 84 poor 7 37 - 18 - 2696/1.8=3, ~2685=2...(4) HD3 LYS 84 - HG2 LYS 80 poor 7 46 - 15 - 3.0/2673=1, 3.0/2673=1 HG3 ARG 63 - HG2 LYS 80 lone 6 75 - 8 - 4.7/8490=1 QB ALA 77 - HG3 LYS 26 lone 6 81 - 8 - QB ALA 77 - HG2 LYS 26 lone 6 81 - 8 - HG12 ILE 22 - HG2 LYS 26 lone 5 63 - 8 - ~572=1 HG12 ILE 22 - HG3 LYS 26 lone 5 63 - 8 - ~572=1 HG2 ARG 31 - HG2 LYS 80 lone 4 61 - 7 - HB2 MET 76 - HG2 LYS 26 lone 4 65 - 6 - HB2 MET 76 - HG3 LYS 26 lone 4 65 - 6 - HG3 ARG 63 - HG3 LYS 26 lone 3 99 - 3 - HG3 ARG 63 - HG2 LYS 26 lone 3 99 - 3 - HB2 LYS 37 - HG2 LYS 26 lone 3 81 - 4 - HB2 LYS 37 - HG3 LYS 26 lone 3 81 - 4 - HB3 LYS 37 - HG3 LYS 26 lone 3 73 - 4 - HB3 LYS 37 - HG2 LYS 26 lone 3 73 - 4 - HB2 MET 42 - HG2 LYS 26 lone 2 73 - 2 - HB2 MET 42 - HG3 LYS 26 lone 2 73 - 2 - HG2 ARG 31 - HG2 LYS 26 lone 2 87 - 2 - HG2 ARG 31 - HG3 LYS 26 lone 2 87 - 2 - QB ALA 77 - HG2 LYS 84 lone 2 28 - 6 - ~8829=1 QB ALA 77 - HG3 LYS 84 lone 2 28 - 6 - ~8829=1 HG12 ILE 22 - HG3 LYS 84 lone 1 20 - 7 - HG12 ILE 22 - HG2 LYS 84 lone 1 20 - 7 - HB2 LYS 37 - HG2 LYS 80 lone 1 55 - 2 - HB2 MET 42 - HG2 LYS 84 lone 1 24 - 5 - HB2 MET 42 - HG3 LYS 84 lone 1 24 - 5 - HG2 ARG 31 - HG2 LYS 84 lone 1 31 - 4 - HG2 ARG 31 - HG3 LYS 84 lone 1 31 - 4 - HB3 LYS 37 - HG2 LYS 80 lone 1 50 - 2 - HB2 LYS 37 - HG3 LYS 84 lone 1 28 - 4 - HB2 LYS 37 - HG2 LYS 84 lone 1 28 - 4 - HB3 LYS 37 - HG3 LYS 84 lone 1 24 - 4 - HB3 LYS 37 - HG2 LYS 84 lone 1 24 - 4 - HG3 ARG 63 - HG2 LYS 84 lone 1 39 - 1 - HG3 ARG 63 - HG3 LYS 84 lone 1 39 - 1 - HB2 MET 76 - HG3 LYS 84 lone 0 21 - 2 - HB2 MET 76 - HG2 LYS 84 lone 0 21 - 2 - HG12 ILE 22 - HG2 LYS 80 lone 0 41 - 1 - Peak 730 from cnoeabs.peaks (2.05, 1.41, 24.73 ppm; 3.43 A): 5 out of 60 assignments used, quality = 1.00: HB3 LYS 26 + HG3 LYS 26 OK 100 100 - 100 - 2.9=100 * HB3 LYS 26 + HG2 LYS 26 OK 100 100 - 100 - 2.9=100 HB2 LYS 80 + HG2 LYS 80 OK 77 77 - 100 - 3.0=100 HB2 LYS 80 + HG3 LYS 26 OK 66 100 - 66 - 2639=7, 2639/1.8=6...(38) HB2 LYS 80 + HG2 LYS 26 OK 66 100 - 66 - 2639=7, 2639/1.8=6...(38) HB3 LYS 26 - HG2 LYS 80 OK 43 77 - 56 - 720=8, 1.8/709=6...(27) HB3 ARG 65 - HG2 LYS 80 OK 33 72 - 47 - 2159/3.0=4, 2693/3.0=3...(23) HB3 ARG 25 - HG2 LYS 26 OK 23 90 - 26 - 4.4/6287=5, 4.0/7534=3...(9) HB3 ARG 25 - HG3 LYS 26 OK 23 90 - 26 - 4.4/6287=5, 4.0/7534=3...(9) HG2 PRO 43 - HG2 LYS 80 OK 19 69 - 28 - 1520/3.0=3, 2682/3.0=2...(14) HB3 LYS 26 - HG2 LYS 84 OK 18 41 - 45 - 721=4, 721/1.8=3...(18) HB3 LYS 26 - HG3 LYS 84 OK 18 41 - 45 - 721=4, 721/1.8=3...(18) HB3 ARG 25 - HG2 LYS 80 OK 17 64 - 27 - 1.8/7539=2, 4.4/6288=2...(12) HG3 GLU 56 - HG2 LYS 80 OK 17 73 - 23 - 8326/3.0=2, 8316/3.0=2...(8) HB3 GLU 40 - HG2 LYS 80 OK 14 71 - 19 - ~7952=2, ~7954=2...(10) HB3 PRO 43 - HG2 LYS 80 OK 13 46 - 28 - ~8050=3, 1512/3.0=2...(8) HG3 GLU 56 - HG3 LYS 26 OK 12 98 - 12 - 8316/3.0=2, 8316/2.9=2 HG3 GLU 56 - HG2 LYS 26 OK 12 98 - 12 - 8316/3.0=2, 8316/2.9=2 HG LEU 41 - HG2 LYS 80 OK 11 73 - 15 - 2.1/7986=3, ~7985=1...(7) HB3 MET 27 - HG3 LYS 26 OK 11 83 - 13 - 4.0/6299=3, 6279/4.7=2...(5) HB3 MET 27 - HG2 LYS 26 OK 11 83 - 13 - 4.0/6299=3, 6279/4.7=2...(5) HB2 LYS 80 - HG2 LYS 84 poor 10 41 - 24 - 2640/1.8=4, ~2652=2...(8) HB2 LYS 80 - HG3 LYS 84 poor 10 41 - 24 - 2640/1.8=4, ~2652=2...(8) HG3 GLU 13 - HG2 LYS 80 poor 7 53 - 14 - 7260/1.8=3, ~7261=2 HB3 ARG 65 - HG2 LYS 26 lone 7 97 - 7 - 4.3/8540=1 HB3 ARG 65 - HG3 LYS 26 lone 7 97 - 7 - 4.3/8540=1 HG LEU 41 - HG3 LYS 26 lone 6 98 - 6 - HG LEU 41 - HG2 LYS 26 lone 6 98 - 6 - HG2 PRO 43 - HG2 LYS 26 lone 6 95 - 6 - HG2 PRO 43 - HG3 LYS 26 lone 6 95 - 6 - HB3 GLU 40 - HG3 LYS 26 lone 5 97 - 5 - HB3 GLU 40 - HG2 LYS 26 lone 5 97 - 5 - HB3 MET 27 - HG2 LYS 80 lone 5 57 - 8 - 4.0/6299=2 HB2 GLU 72 - HG2 LYS 80 lone 4 77 - 5 - HB3 PRO 43 - HG3 LYS 26 lone 4 68 - 5 - HB3 PRO 43 - HG2 LYS 26 lone 4 68 - 5 - HB2 GLU 72 - HG2 LYS 26 lone 3 100 - 3 - HB2 GLU 72 - HG3 LYS 26 lone 3 100 - 3 - HB3 ARG 25 - HG3 LYS 84 lone 3 33 - 9 - 4.4/6288=1 HB3 ARG 25 - HG2 LYS 84 lone 3 33 - 9 - 4.4/6288=1 HG3 GLU 56 - HG2 LYS 84 lone 2 38 - 6 - 8316/3.0=1, 8316/3.0=1 HG3 GLU 56 - HG3 LYS 84 lone 2 38 - 6 - 8316/3.0=1, 8316/3.0=1 HG3 GLU 13 - HG2 LYS 84 lone 2 27 - 8 - 7260/1.8=2, ~7261=2 HG3 GLU 13 - HG3 LYS 84 lone 2 27 - 8 - 7260/1.8=2, ~7261=2 HG3 GLU 13 - HG2 LYS 26 lone 2 78 - 2 - HG3 GLU 13 - HG3 LYS 26 lone 2 78 - 2 - HB2 GLU 72 - HG2 LYS 84 lone 2 41 - 4 - HB2 GLU 72 - HG3 LYS 84 lone 2 41 - 4 - HB3 GLU 40 - HG2 LYS 84 lone 2 37 - 4 - HB3 GLU 40 - HG3 LYS 84 lone 2 37 - 4 - HB3 MET 27 - HG2 LYS 84 lone 1 29 - 4 - HB3 MET 27 - HG3 LYS 84 lone 1 29 - 4 - HB3 ARG 65 - HG2 LYS 84 lone 1 37 - 3 - HB3 ARG 65 - HG3 LYS 84 lone 1 37 - 3 - HG LEU 41 - HG2 LYS 84 lone 1 38 - 2 - HG LEU 41 - HG3 LYS 84 lone 1 38 - 2 - HG2 PRO 43 - HG3 LYS 84 lone 1 35 - 1 - HG2 PRO 43 - HG2 LYS 84 lone 1 35 - 1 - HB3 PRO 43 - HG3 LYS 84 lone 0 22 - 1 - HB3 PRO 43 - HG2 LYS 84 lone 0 22 - 1 - Peak 731 from cnoeabs.peaks (1.41, 1.41, 24.73 ppm; diagonal): 3 out of 5 assignments used, quality = 1.00: HG3 LYS 26 + HG3 LYS 26 OK 100 100 - 100 * HG2 LYS 26 + HG2 LYS 26 OK 100 100 - 100 HG2 LYS 80 + HG2 LYS 80 OK 73 73 - 100 HG3 LYS 84 - HG3 LYS 84 OK 22 22 - 100 HG2 LYS 84 - HG2 LYS 84 OK 22 22 - 100 Peak 732 from cnoeabs.peaks (1.41, 1.41, 24.73 ppm; diagonal): 3 out of 5 assignments used, quality = 1.00: HG3 LYS 26 + HG3 LYS 26 OK 100 100 - 100 HG2 LYS 26 + HG2 LYS 26 OK 100 100 - 100 HG2 LYS 80 + HG2 LYS 80 OK 73 73 - 100 HG3 LYS 84 - HG3 LYS 84 OK 22 22 - 100 HG2 LYS 84 - HG2 LYS 84 OK 22 22 - 100 Reference assignment not found: HG3 LYS 26 - HG2 LYS 26 Peak 733 from cnoeabs.peaks (1.67, 1.41, 24.73 ppm; 3.02 A): 6 out of 50 assignments used, quality = 1.00: HD2 LYS 26 + HG3 LYS 26 OK 100 100 - 100 - 3.0=100 * HD2 LYS 26 + HG2 LYS 26 OK 100 100 - 100 - 3.0=100 HD3 LYS 26 + HG3 LYS 26 OK 100 100 - 100 - 3.0=100 HD3 LYS 26 + HG2 LYS 26 OK 100 100 - 100 - 3.0=100 HB2 LYS 26 + HG3 LYS 26 OK 81 81 - 100 - 2.9=100 HB2 LYS 26 + HG2 LYS 26 OK 81 81 - 100 - 2.9=100 HD2 LYS 84 - HG3 LYS 84 OK 40 40 - 100 - 3.0=100 HD2 LYS 84 - HG2 LYS 84 OK 40 40 - 100 - 3.0=100 HD3 LYS 84 - HG3 LYS 84 OK 40 40 - 100 - 3.0=100 HD3 LYS 84 - HG2 LYS 84 OK 40 40 - 100 - 3.0=100 HD2 LYS 84 - HG2 LYS 26 OK 35 100 - 35 - 722/2.9=2, 3.7/8998=2...(11) HD2 LYS 84 - HG3 LYS 26 OK 35 100 - 35 - 722/2.9=2, 3.7/8998=2...(11) HD3 LYS 84 - HG2 LYS 26 OK 34 100 - 35 - 722/2.9=2, 3.7/8998=2...(11) HD3 LYS 84 - HG3 LYS 26 OK 34 100 - 35 - 722/2.9=2, 3.7/8998=2...(11) HB2 LYS 26 - HG2 LYS 80 OK 21 55 - 38 - 1.8/720=5, 709=5...(18) QB ALA 77 - HG2 LYS 80 OK 20 77 - 26 - ~2634=4, ~8881=3...(10) HD2 LYS 26 - HG2 LYS 80 OK 20 77 - 26 - 3.7/720=3, 3.7/708=2...(10) HD3 LYS 26 - HG2 LYS 80 OK 20 77 - 26 - 3.7/721=3, 3.7/709=2...(10) HD2 LYS 26 - HG3 LYS 84 OK 15 41 - 37 - 2872/2.9=3, 2861/2.9=3...(16) HD2 LYS 26 - HG2 LYS 84 OK 15 41 - 37 - 2872/2.9=3, 2861/2.9=3...(16) HD3 LYS 26 - HG2 LYS 84 OK 15 41 - 37 - 2872/2.9=3, 2861/2.9=3...(16) HD3 LYS 26 - HG3 LYS 84 OK 15 41 - 37 - 2872/2.9=3, 2861/2.9=3...(16) HD2 LYS 84 - HG2 LYS 80 OK 12 77 - 15 - 3.0/2673=1, 3.0/2673=1 HD3 LYS 84 - HG2 LYS 80 OK 12 76 - 15 - 3.0/2673=1, 3.0/2673=1 HB2 LYS 26 - HG3 LYS 84 poor 9 28 - 32 - 1.8/720=3, 709=2...(14) HB2 LYS 26 - HG2 LYS 84 poor 9 28 - 32 - 1.8/721=3, 708=2...(14) QB ALA 77 - HG2 LYS 26 lone 9 100 - 9 - 8813/2.9=1 QB ALA 77 - HG3 LYS 26 lone 9 100 - 9 - 8813/2.9=1 HG12 ILE 22 - HG2 LYS 26 lone 9 99 - 9 - ~572=1 HG12 ILE 22 - HG3 LYS 26 lone 9 99 - 9 - ~572=1 HB3 LYS 37 - HG3 LYS 26 lone 5 100 - 4 - HB3 LYS 37 - HG2 LYS 26 lone 5 100 - 4 - HB2 LYS 37 - HG3 LYS 26 lone 4 100 - 4 - HB2 LYS 37 - HG2 LYS 26 lone 4 100 - 4 - QB ALA 77 - HG2 LYS 84 lone 3 41 - 8 - 2861/2.9=1, 2872/2.9=1, ~8829=1 QB ALA 77 - HG3 LYS 84 lone 3 41 - 8 - 2861/2.9=1, 2872/2.9=1, ~8829=1 HG12 ILE 22 - HG3 LYS 84 lone 3 39 - 8 - HG12 ILE 22 - HG2 LYS 84 lone 3 39 - 8 - HG3 ARG 63 - HG2 LYS 80 lone 2 41 - 6 - 4.7/8490=1 HB2 LYS 37 - HG2 LYS 80 lone 2 77 - 3 - HB3 LYS 37 - HG2 LYS 80 lone 2 77 - 3 - HB3 LYS 37 - HG3 LYS 84 lone 2 41 - 5 - HB3 LYS 37 - HG2 LYS 84 lone 2 41 - 5 - HB2 LYS 37 - HG3 LYS 84 lone 2 41 - 5 - HB2 LYS 37 - HG2 LYS 84 lone 2 41 - 5 - HG3 ARG 63 - HG2 LYS 26 lone 2 63 - 3 - HG3 ARG 63 - HG3 LYS 26 lone 2 63 - 3 - HG12 ILE 22 - HG2 LYS 80 lone 1 75 - 1 - HG3 ARG 63 - HG3 LYS 84 lone 0 20 - 1 - HG3 ARG 63 - HG2 LYS 84 lone 0 20 - 1 - Peak 734 from cnoeabs.peaks (1.67, 1.41, 24.73 ppm; 3.10 A): 6 out of 50 assignments used, quality = 1.00: * HD3 LYS 26 + HG2 LYS 26 OK 100 100 - 100 - 3.0=100 HD3 LYS 26 + HG3 LYS 26 OK 100 100 - 100 - 3.0=100 HD2 LYS 26 + HG2 LYS 26 OK 100 100 - 100 - 3.0=100 HD2 LYS 26 + HG3 LYS 26 OK 100 100 - 100 - 3.0=100 HB2 LYS 26 + HG3 LYS 26 OK 78 78 - 100 - 2.9=100 HB2 LYS 26 + HG2 LYS 26 OK 78 78 - 100 - 2.9=100 HD2 LYS 84 - HG3 LYS 84 OK 41 41 - 100 - 3.0=100 HD2 LYS 84 - HG2 LYS 84 OK 41 41 - 100 - 3.0=100 HD3 LYS 84 - HG2 LYS 84 OK 40 40 - 100 - 3.0=100 HD3 LYS 84 - HG3 LYS 84 OK 40 40 - 100 - 3.0=100 HD2 LYS 84 - HG3 LYS 26 OK 36 100 - 36 - 722/2.9=3, 3.7/8998=2...(12) HD2 LYS 84 - HG2 LYS 26 OK 36 100 - 36 - 722/2.9=3, 3.7/8998=2...(12) HD3 LYS 84 - HG2 LYS 26 OK 36 100 - 36 - 722/2.9=3, 3.7/8998=2...(12) HD3 LYS 84 - HG3 LYS 26 OK 36 100 - 36 - 722/2.9=3, 3.7/8998=2...(12) QB ALA 77 - HG2 LYS 80 OK 21 77 - 27 - ~2634=4, ~8881=3...(11) HB2 LYS 26 - HG2 LYS 80 OK 21 53 - 40 - 1.8/720=5, 709=5...(18) HD3 LYS 26 - HG2 LYS 80 OK 21 77 - 27 - 3.7/721=3, 3.7/709=3...(10) HD2 LYS 26 - HG2 LYS 80 OK 21 77 - 27 - 3.7/721=3, 3.7/709=3...(10) HD3 LYS 26 - HG3 LYS 84 OK 16 41 - 38 - 2872/2.9=3, 2861/2.9=3...(16) HD3 LYS 26 - HG2 LYS 84 OK 16 41 - 38 - 2872/2.9=3, 2861/2.9=3...(16) HD2 LYS 26 - HG2 LYS 84 OK 16 41 - 38 - 2872/2.9=3, 2861/2.9=3...(16) HD2 LYS 26 - HG3 LYS 84 OK 16 41 - 38 - 2872/2.9=3, 2861/2.9=3...(16) HD2 LYS 84 - HG2 LYS 80 OK 13 77 - 16 - 3.0/2673=1, 3.0/2673=1 HD3 LYS 84 - HG2 LYS 80 OK 12 77 - 16 - 3.0/2673=1, 3.0/2673=1 HG12 ILE 22 - HG2 LYS 26 lone 9 99 - 9 - ~572=1 HG12 ILE 22 - HG3 LYS 26 lone 9 99 - 9 - ~572=1 QB ALA 77 - HG2 LYS 26 lone 9 100 - 9 - 8813/2.9=1 QB ALA 77 - HG3 LYS 26 lone 9 100 - 9 - 8813/2.9=1 HB2 LYS 26 - HG3 LYS 84 poor 9 27 - 34 - 1.8/720=3, 709=2...(14) HB2 LYS 26 - HG2 LYS 84 poor 9 27 - 34 - 1.8/721=3, 709=2...(14) HB3 LYS 37 - HG2 LYS 26 lone 5 100 - 5 - HB3 LYS 37 - HG3 LYS 26 lone 5 100 - 5 - HB2 LYS 37 - HG3 LYS 26 lone 5 100 - 5 - HB2 LYS 37 - HG2 LYS 26 lone 5 100 - 5 - QB ALA 77 - HG2 LYS 84 lone 3 41 - 8 - 2861/2.9=1, ~8829=1...(4) QB ALA 77 - HG3 LYS 84 lone 3 41 - 8 - 2861/2.9=1, ~8829=1...(4) HG12 ILE 22 - HG3 LYS 84 lone 3 40 - 8 - ~572=1 HG12 ILE 22 - HG2 LYS 84 lone 3 40 - 8 - ~572=1 HG3 ARG 63 - HG2 LYS 80 lone 2 39 - 6 - 4.7/8490=1 HB3 LYS 37 - HG2 LYS 80 lone 2 77 - 3 - HB2 LYS 37 - HG2 LYS 80 lone 2 77 - 3 - HB3 LYS 37 - HG3 LYS 84 lone 2 41 - 5 - HB3 LYS 37 - HG2 LYS 84 lone 2 41 - 5 - HB2 LYS 37 - HG3 LYS 84 lone 2 41 - 5 - HB2 LYS 37 - HG2 LYS 84 lone 2 41 - 5 - HG3 ARG 63 - HG2 LYS 26 lone 2 60 - 3 - HG3 ARG 63 - HG3 LYS 26 lone 2 60 - 3 - HG12 ILE 22 - HG2 LYS 80 lone 1 76 - 1 - HG3 ARG 63 - HG3 LYS 84 lone 0 19 - 1 - HG3 ARG 63 - HG2 LYS 84 lone 0 19 - 1 - Peak 735 from cnoeabs.peaks (2.98, 1.41, 24.73 ppm; 4.57 A): 8 out of 30 assignments used, quality = 1.00: * HE2 LYS 26 + HG2 LYS 26 OK 100 100 - 100 - 3.8=100 HE2 LYS 26 + HG3 LYS 26 OK 100 100 - 100 - 3.8=100 HE3 LYS 26 + HG3 LYS 26 OK 100 100 - 100 - 3.8=100 HE3 LYS 26 + HG2 LYS 26 OK 100 100 - 100 - 3.8=100 HE2 LYS 84 + HG2 LYS 26 OK 56 100 - 57 - 724/2.9=4, 4.8/8998=3...(29) HE2 LYS 84 + HG3 LYS 26 OK 56 100 - 57 - 724/2.9=4, 4.8/8998=3...(29) HE3 LYS 84 + HG3 LYS 26 OK 56 99 - 57 - 724/2.9=4, 4.8/8998=3...(29) HE3 LYS 84 + HG2 LYS 26 OK 56 99 - 57 - 724/2.9=4, 4.8/8998=3...(29) HE2 LYS 84 - HG2 LYS 84 OK 40 40 - 100 - 3.6=100 HE2 LYS 84 - HG3 LYS 84 OK 40 40 - 100 - 3.6=100 HE3 LYS 84 - HG2 LYS 84 OK 39 39 - 100 - 3.6=100 HE3 LYS 84 - HG3 LYS 84 OK 39 39 - 100 - 3.6=100 HE2 LYS 26 - HG2 LYS 80 OK 22 77 - 29 - 5.0/721=4, 5.0/708=4...(11) HE3 LYS 26 - HG2 LYS 80 OK 22 77 - 29 - 5.0/721=4, 5.0/709=4...(11) HE2 LYS 26 - HG2 LYS 84 OK 21 41 - 51 - 2923/2.9=3, ~2862=3...(32) HE2 LYS 26 - HG3 LYS 84 OK 21 41 - 51 - 2923/2.9=3, ~2862=3...(32) HE3 LYS 26 - HG3 LYS 84 OK 20 40 - 51 - 2923/2.9=3, ~2862=3...(32) HE3 LYS 26 - HG2 LYS 84 OK 20 40 - 51 - 2923/2.9=3, ~2862=3...(32) HE2 LYS 84 - HG2 LYS 80 OK 15 76 - 19 - 3.6/2673=2, 3.6/2673=2...(5) HE3 LYS 84 - HG2 LYS 80 OK 14 74 - 19 - 3.6/2673=2, 3.6/2673=2...(5) HB2 ASN 34 - HG3 LYS 26 OK 13 100 - 13 - 7767/3.0=3, 7767/3.0=3...(6) HB2 ASN 34 - HG2 LYS 26 OK 13 100 - 13 - 7767/3.0=3, 7767/3.0=3...(6) HD2 ARG 16 - HG2 LYS 80 OK 10 48 - 22 - 236/1.8=3, ~245=2...(12) HB2 ASN 34 - HG3 LYS 84 poor 6 41 - 16 - 7767/3.0=3, 7767/3.0=3...(6) HB2 ASN 34 - HG2 LYS 84 poor 6 41 - 16 - 7767/3.0=3, 7767/3.0=3...(6) HD2 ARG 16 - HG2 LYS 84 poor 4 23 - 17 - ~245=3, ~7296=2...(7) HD2 ARG 16 - HG3 LYS 84 poor 4 23 - 17 - ~245=3, ~7296=2...(7) HB2 ASN 34 - HG2 LYS 80 lone 3 77 - 4 - 4.6/6436=1 HD2 ARG 16 - HG2 LYS 26 lone 3 71 - 4 - HD2 ARG 16 - HG3 LYS 26 lone 3 71 - 4 - Peak 736 from cnoeabs.peaks (2.98, 1.41, 24.73 ppm; 4.57 A): 8 out of 40 assignments used, quality = 1.00: HE3 LYS 26 + HG3 LYS 26 OK 100 100 - 100 - 3.8=100 * HE3 LYS 26 + HG2 LYS 26 OK 100 100 - 100 - 3.8=100 HE2 LYS 26 + HG2 LYS 26 OK 100 100 - 100 - 3.8=100 HE2 LYS 26 + HG3 LYS 26 OK 100 100 - 100 - 3.8=100 HE2 LYS 84 + HG3 LYS 26 OK 55 98 - 57 - 724/2.9=4, 4.8/8998=3...(29) HE2 LYS 84 + HG2 LYS 26 OK 55 98 - 57 - 724/2.9=4, 4.8/8998=3...(29) HE3 LYS 84 + HG2 LYS 26 OK 54 96 - 57 - 724/2.9=4, 4.8/8998=3...(29) HE3 LYS 84 + HG3 LYS 26 OK 54 96 - 57 - 724/2.9=4, 4.8/8998=3...(29) HE2 LYS 84 - HG3 LYS 84 OK 38 38 - 100 - 3.6=100 HE2 LYS 84 - HG2 LYS 84 OK 38 38 - 100 - 3.6=100 HE3 LYS 84 - HG2 LYS 84 OK 36 36 - 100 - 3.6=100 HE3 LYS 84 - HG3 LYS 84 OK 36 36 - 100 - 3.6=100 HE3 LYS 26 - HG2 LYS 80 OK 22 77 - 29 - 5.0/721=4, 5.0/709=4...(11) HE2 LYS 26 - HG2 LYS 80 OK 22 77 - 29 - 5.0/721=4, 5.0/708=4...(11) HE3 LYS 26 - HG2 LYS 84 OK 21 41 - 51 - ~2862=3, ~2861=3...(32) HE3 LYS 26 - HG3 LYS 84 OK 21 41 - 51 - ~2862=3, ~2861=3...(32) HE2 LYS 26 - HG2 LYS 84 OK 20 40 - 51 - 2923/2.9=3, ~2862=3...(32) HE2 LYS 26 - HG3 LYS 84 OK 20 40 - 51 - 2923/2.9=3, ~2862=3...(32) HE2 LYS 84 - HG2 LYS 80 OK 14 73 - 19 - 3.6/2673=2, 3.6/2673=2...(5) HE3 LYS 84 - HG2 LYS 80 OK 14 70 - 19 - 3.6/2673=2, 3.6/2673=2...(5) HB2 ASN 34 - HG3 LYS 26 OK 13 99 - 13 - 7767/3.0=3, 7767/3.0=3...(6) HB2 ASN 34 - HG2 LYS 26 OK 13 99 - 13 - 7767/3.0=3, 7767/3.0=3...(6) HD2 ARG 16 - HG2 LYS 80 poor 8 39 - 21 - ~245=2, ~7302=2...(12) HB2 TYR 60 - HG3 LYS 26 poor 7 57 - 12 - 4.0/8417=2, 1.8/8414=2...(4) HB2 TYR 60 - HG2 LYS 26 poor 7 57 - 12 - 4.0/8417=2, 1.8/8414=2...(4) HB2 TYR 60 - HG2 LYS 80 poor 7 37 - 18 - 4.0/8417=5, 1.8/8414=3...(7) HB2 ASN 34 - HG2 LYS 84 poor 6 39 - 16 - 7767/3.0=3, 7767/3.0=3...(6) HB2 ASN 34 - HG3 LYS 84 poor 6 39 - 16 - 7767/3.0=3, 7767/3.0=3...(6) HB2 ASN 34 - HG2 LYS 80 lone 3 75 - 4 - 4.6/6436=1 HD2 ARG 16 - HG2 LYS 84 poor 3 19 - 17 - ~245=3, ~7296=2, ~7312=2...(7) HD2 ARG 16 - HG3 LYS 84 poor 3 19 - 17 - ~245=3, ~7296=2, ~7312=2...(7) HD2 ARG 16 - HG2 LYS 26 lone 3 60 - 4 - HD2 ARG 16 - HG3 LYS 26 lone 3 60 - 4 - HB3 ASN 12 - HG3 LYS 26 lone 1 60 - 2 - HB3 ASN 12 - HG2 LYS 26 lone 1 60 - 2 - HB3 ASN 12 - HG2 LYS 80 lone 1 39 - 3 - HB3 ASN 12 - HG3 LYS 84 lone 0 19 - 3 - HB3 ASN 12 - HG2 LYS 84 lone 0 19 - 3 - HB2 TYR 60 - HG3 LYS 84 lone 0 18 - 2 - HB2 TYR 60 - HG2 LYS 84 lone 0 18 - 2 - Peak 738 from cnoeabs.peaks (8.06, 1.41, 24.73 ppm; 4.49 A): 2 out of 25 assignments used, quality = 1.00: H LYS 26 + HG2 LYS 26 OK 97 100 - 97 - 4.7=85, 704/2.9=23...(21) * H LYS 26 + HG3 LYS 26 OK 97 100 - 97 - 4.7=85, 704/2.9=23...(21) H LYS 26 - HG2 LYS 80 OK 33 77 - 43 - 6288=6, 3.0/696=6...(12) H VAL 50 - HG2 LYS 26 OK 21 99 - 21 - 716/2.9=4, 704/2.9=4...(6) H VAL 50 - HG3 LYS 26 OK 21 99 - 21 - 716/2.9=4, 704/2.9=4...(6) H LYS 26 - HG3 LYS 84 OK 17 41 - 42 - 6287=4, 3.0/696=4...(21) H LYS 26 - HG2 LYS 84 OK 17 41 - 42 - 6287=4, 3.0/696=4...(21) H VAL 50 - HG2 LYS 80 OK 16 74 - 22 - 6623/3.8=4, 8147/1.8=3...(8) H ASP 18 - HG2 LYS 26 OK 13 95 - 14 - 716/2.9=3, 704/2.9=3, 692/4.0=3 H ASP 18 - HG3 LYS 26 OK 13 95 - 14 - 716/2.9=3, 704/2.9=3, 692/4.0=3 H LEU 17 - HG3 LYS 26 OK 13 97 - 14 - 716/2.9=3, 704/2.9=3, 692/4.0=3 H LEU 17 - HG2 LYS 26 OK 13 97 - 14 - 716/2.9=3, 704/2.9=3, 692/4.0=3 H LEU 17 - HG2 LYS 80 lone 7 71 - 10 - 6106/1.8=3, ~8964=1 H VAL 50 - HG2 LYS 84 poor 7 39 - 17 - 3.9/8165=3, 6629/2.9=2...(6) H VAL 50 - HG3 LYS 84 poor 7 39 - 17 - 3.9/8165=3, 6629/2.9=2...(6) H ASP 18 - HG2 LYS 84 poor 6 35 - 17 - 6135/4.9=2, 6131/4.0=2...(5) H ASP 18 - HG3 LYS 84 poor 6 35 - 17 - 6135/4.9=2, 6131/4.0=2...(5) H ASP 18 - HG2 LYS 80 lone 6 69 - 8 - 8147/1.8=1 H LEU 17 - HG2 LYS 84 lone 3 37 - 9 - 6106/1.8=2, ~8964=1 H LEU 17 - HG3 LYS 84 lone 3 37 - 9 - 6106/1.8=2, ~8964=1 H GLU 14 - HG3 LYS 26 lone 3 68 - 4 - H GLU 14 - HG2 LYS 26 lone 3 68 - 4 - H GLU 14 - HG2 LYS 80 lone 1 46 - 3 - H GLU 14 - HG3 LYS 84 lone 1 22 - 3 - H GLU 14 - HG2 LYS 84 lone 1 22 - 3 - Peak 739 from cnoeabs.peaks (4.47, 1.41, 24.73 ppm; 3.69 A): 2 out of 15 assignments used, quality = 1.00: HA LYS 26 + HG2 LYS 26 OK 93 100 - 93 - 4.0=81, 696/1.8=13...(25) * HA LYS 26 + HG3 LYS 26 OK 93 100 - 93 - 4.0=81, 696/1.8=13...(25) HA LYS 26 - HG2 LYS 80 OK 36 77 - 46 - 696=7, 695/3.0=6...(21) HA LYS 26 - HG2 LYS 84 OK 18 41 - 44 - 697=5, 696/1.8=4...(23) HA LYS 26 - HG3 LYS 84 OK 18 41 - 44 - 697=5, 696/1.8=4...(23) HA HIS 23 - HG2 LYS 26 OK 17 89 - 19 - 593/2.9=6, 705/2.9=4...(6) HA HIS 23 - HG3 LYS 26 OK 17 89 - 19 - 593/2.9=6, 705/2.9=4...(6) HA ALA 45 - HG3 LYS 26 OK 13 87 - 15 - 705/2.9=3, 717/2.9=3...(4) HA ALA 45 - HG2 LYS 26 OK 13 87 - 15 - 705/2.9=3, 717/2.9=3...(4) HA ALA 45 - HG2 LYS 80 poor 8 61 - 13 - 1542/1.8=3, ~8071=2...(5) HA HIS 23 - HG2 LYS 80 lone 2 63 - 3 - HA HIS 23 - HG3 LYS 84 lone 1 32 - 4 - HA HIS 23 - HG2 LYS 84 lone 1 32 - 4 - HA ALA 45 - HG3 LYS 84 lone 1 31 - 3 - HA ALA 45 - HG2 LYS 84 lone 1 31 - 3 - Peak 740 from cnoeabs.peaks (1.69, 1.41, 24.73 ppm; 3.02 A): 9 out of 70 assignments used, quality = 1.00: HB2 LYS 26 + HG2 LYS 26 OK 100 100 - 100 - 2.9=100 * HB2 LYS 26 + HG3 LYS 26 OK 100 100 - 100 - 2.9=100 HD2 LYS 26 + HG2 LYS 26 OK 81 81 - 100 - 3.0=100 HD2 LYS 26 + HG3 LYS 26 OK 81 81 - 100 - 3.0=100 HD3 LYS 26 + HG2 LYS 26 OK 78 78 - 100 - 3.0=100 HD3 LYS 26 + HG3 LYS 26 OK 78 78 - 100 - 3.0=100 HD3 LYS 80 + HG2 LYS 80 OK 72 72 - 100 - 3.0=100 HD3 LYS 80 + HG3 LYS 26 OK 54 97 - 56 - 2695=8, 1.8/2684=7...(24) HD3 LYS 80 + HG2 LYS 26 OK 54 97 - 56 - 2695=8, 1.8/2684=7...(24) HB2 LYS 26 - HG2 LYS 80 OK 34 77 - 44 - 708=6, 2687/3.0=5...(23) HD2 LYS 84 - HG2 LYS 26 OK 23 71 - 33 - 3.7/8998=2, 3.7/8999=2...(10) HD2 LYS 84 - HG3 LYS 26 OK 23 71 - 33 - 3.7/8998=2, 3.7/8999=2...(10) HD2 LYS 84 - HG3 LYS 84 OK 23 23 - 100 - 3.0=100 HD2 LYS 84 - HG2 LYS 84 OK 23 23 - 100 - 3.0=100 HD3 LYS 84 - HG3 LYS 26 OK 23 68 - 33 - 3.7/8998=2, 3.7/8999=2...(10) HD3 LYS 84 - HG2 LYS 26 OK 23 68 - 33 - 3.7/8998=2, 3.7/8999=2...(10) HD3 LYS 84 - HG2 LYS 84 OK 22 22 - 100 - 3.0=100 HD3 LYS 84 - HG3 LYS 84 OK 22 22 - 100 - 3.0=100 HD2 LYS 26 - HG2 LYS 80 OK 14 55 - 25 - 3.7/721=3, 3.7/708=2...(8) QB ALA 77 - HG2 LYS 80 OK 13 55 - 24 - ~2634=4, ~8881=3...(10) HD3 LYS 26 - HG2 LYS 80 OK 13 53 - 25 - 3.7/721=3, 3.7/709=2...(8) HB2 LYS 26 - HG2 LYS 84 OK 13 41 - 32 - 708=3, 1.8/720=3...(12) HB2 LYS 26 - HG3 LYS 84 OK 13 41 - 32 - 708=3, 1.8/721=3...(12) HB2 MET 76 - HG2 LYS 80 OK 12 43 - 27 - 2687/3.0=2, 2642/3.0=2...(14) HD2 LYS 26 - HG3 LYS 84 poor 9 28 - 34 - ~2862=1, 3.7/720=1...(13) HD2 LYS 26 - HG2 LYS 84 poor 9 28 - 34 - ~2862=1, 3.7/720=1...(13) HD3 LYS 26 - HG3 LYS 84 poor 9 27 - 34 - 3.7/720=1, ~2862=1...(13) HD3 LYS 26 - HG2 LYS 84 poor 9 27 - 34 - 3.7/720=1, ~2862=1...(13) HB2 MET 42 - HG2 LYS 80 poor 7 50 - 15 - 8037/1.8=2, 2687/3.0=2...(5) HD2 LYS 84 - HG2 LYS 80 poor 7 48 - 15 - 3.0/2673=1, 3.0/2673=1 HD3 LYS 80 - HG3 LYS 84 poor 7 37 - 18 - 2696/1.8=3, ~2685=2...(4) HD3 LYS 80 - HG2 LYS 84 poor 7 37 - 18 - 2696/1.8=3, ~2685=2...(4) HD3 LYS 84 - HG2 LYS 80 poor 7 46 - 15 - 3.0/2673=1, 3.0/2673=1 HG3 ARG 63 - HG2 LYS 80 lone 6 75 - 8 - 4.7/8490=1 QB ALA 77 - HG3 LYS 26 lone 6 81 - 8 - QB ALA 77 - HG2 LYS 26 lone 6 81 - 8 - HG12 ILE 22 - HG2 LYS 26 lone 5 63 - 8 - ~572=1 HG12 ILE 22 - HG3 LYS 26 lone 5 63 - 8 - ~572=1 HG2 ARG 31 - HG2 LYS 80 lone 4 61 - 7 - HB2 MET 76 - HG2 LYS 26 lone 4 65 - 6 - HB2 MET 76 - HG3 LYS 26 lone 4 65 - 6 - HG3 ARG 63 - HG3 LYS 26 lone 3 99 - 3 - HG3 ARG 63 - HG2 LYS 26 lone 3 99 - 3 - HB2 LYS 37 - HG2 LYS 26 lone 3 81 - 4 - HB2 LYS 37 - HG3 LYS 26 lone 3 81 - 4 - HB3 LYS 37 - HG3 LYS 26 lone 3 73 - 4 - HB3 LYS 37 - HG2 LYS 26 lone 3 73 - 4 - HB2 MET 42 - HG2 LYS 26 lone 2 73 - 2 - HB2 MET 42 - HG3 LYS 26 lone 2 73 - 2 - HG2 ARG 31 - HG2 LYS 26 lone 2 87 - 2 - HG2 ARG 31 - HG3 LYS 26 lone 2 87 - 2 - QB ALA 77 - HG2 LYS 84 lone 2 28 - 6 - ~8829=1 QB ALA 77 - HG3 LYS 84 lone 2 28 - 6 - ~8829=1 HG12 ILE 22 - HG3 LYS 84 lone 1 20 - 7 - HG12 ILE 22 - HG2 LYS 84 lone 1 20 - 7 - HB2 LYS 37 - HG2 LYS 80 lone 1 55 - 2 - HB2 MET 42 - HG2 LYS 84 lone 1 24 - 5 - HB2 MET 42 - HG3 LYS 84 lone 1 24 - 5 - HG2 ARG 31 - HG2 LYS 84 lone 1 31 - 4 - HG2 ARG 31 - HG3 LYS 84 lone 1 31 - 4 - HB3 LYS 37 - HG2 LYS 80 lone 1 50 - 2 - HB2 LYS 37 - HG3 LYS 84 lone 1 28 - 4 - HB2 LYS 37 - HG2 LYS 84 lone 1 28 - 4 - HB3 LYS 37 - HG3 LYS 84 lone 1 24 - 4 - HB3 LYS 37 - HG2 LYS 84 lone 1 24 - 4 - HG3 ARG 63 - HG2 LYS 84 lone 1 39 - 1 - HG3 ARG 63 - HG3 LYS 84 lone 1 39 - 1 - HB2 MET 76 - HG3 LYS 84 lone 0 21 - 2 - HB2 MET 76 - HG2 LYS 84 lone 0 21 - 2 - HG12 ILE 22 - HG2 LYS 80 lone 0 41 - 1 - Peak 741 from cnoeabs.peaks (2.05, 1.41, 24.73 ppm; 3.43 A): 5 out of 60 assignments used, quality = 1.00: * HB3 LYS 26 + HG3 LYS 26 OK 100 100 - 100 - 2.9=100 HB3 LYS 26 + HG2 LYS 26 OK 100 100 - 100 - 2.9=100 HB2 LYS 80 + HG2 LYS 80 OK 77 77 - 100 - 3.0=100 HB2 LYS 80 + HG3 LYS 26 OK 66 100 - 66 - 2639=7, 2639/1.8=6...(38) HB2 LYS 80 + HG2 LYS 26 OK 66 100 - 66 - 2639=7, 2639/1.8=6...(38) HB3 LYS 26 - HG2 LYS 80 OK 43 77 - 56 - 720=8, 1.8/709=6...(27) HB3 ARG 65 - HG2 LYS 80 OK 33 72 - 47 - 2159/3.0=4, 2693/3.0=3...(23) HB3 ARG 25 - HG2 LYS 26 OK 23 90 - 26 - 4.4/6287=5, 4.0/7534=3...(9) HB3 ARG 25 - HG3 LYS 26 OK 23 90 - 26 - 4.4/6287=5, 4.0/7534=3...(9) HG2 PRO 43 - HG2 LYS 80 OK 19 69 - 28 - 1520/3.0=3, 2682/3.0=2...(14) HB3 LYS 26 - HG2 LYS 84 OK 18 41 - 45 - 721=4, 721/1.8=3...(18) HB3 LYS 26 - HG3 LYS 84 OK 18 41 - 45 - 721=4, 721/1.8=3...(18) HB3 ARG 25 - HG2 LYS 80 OK 17 64 - 27 - 1.8/7539=2, 4.4/6288=2...(12) HG3 GLU 56 - HG2 LYS 80 OK 17 73 - 23 - 8326/3.0=2, 8316/3.0=2...(8) HB3 GLU 40 - HG2 LYS 80 OK 14 71 - 19 - ~7952=2, ~7954=2...(10) HB3 PRO 43 - HG2 LYS 80 OK 13 46 - 28 - ~8050=3, 1512/3.0=2...(8) HG3 GLU 56 - HG3 LYS 26 OK 12 98 - 12 - 8316/3.0=2, 8316/2.9=2 HG3 GLU 56 - HG2 LYS 26 OK 12 98 - 12 - 8316/3.0=2, 8316/2.9=2 HG LEU 41 - HG2 LYS 80 OK 11 73 - 15 - 2.1/7986=3, ~7985=1...(7) HB3 MET 27 - HG3 LYS 26 OK 11 83 - 13 - 4.0/6299=3, 6279/4.7=2...(5) HB3 MET 27 - HG2 LYS 26 OK 11 83 - 13 - 4.0/6299=3, 6279/4.7=2...(5) HB2 LYS 80 - HG2 LYS 84 poor 10 41 - 24 - 2640/1.8=4, ~2652=2...(8) HB2 LYS 80 - HG3 LYS 84 poor 10 41 - 24 - 2640/1.8=4, ~2652=2...(8) HG3 GLU 13 - HG2 LYS 80 poor 7 53 - 14 - 7260/1.8=3, ~7261=2 HB3 ARG 65 - HG2 LYS 26 lone 7 97 - 7 - 4.3/8540=1 HB3 ARG 65 - HG3 LYS 26 lone 7 97 - 7 - 4.3/8540=1 HG LEU 41 - HG3 LYS 26 lone 6 98 - 6 - HG LEU 41 - HG2 LYS 26 lone 6 98 - 6 - HG2 PRO 43 - HG2 LYS 26 lone 6 95 - 6 - HG2 PRO 43 - HG3 LYS 26 lone 6 95 - 6 - HB3 GLU 40 - HG3 LYS 26 lone 5 97 - 5 - HB3 GLU 40 - HG2 LYS 26 lone 5 97 - 5 - HB3 MET 27 - HG2 LYS 80 lone 5 57 - 8 - 4.0/6299=2 HB2 GLU 72 - HG2 LYS 80 lone 4 77 - 5 - HB3 PRO 43 - HG3 LYS 26 lone 4 68 - 5 - HB3 PRO 43 - HG2 LYS 26 lone 4 68 - 5 - HB2 GLU 72 - HG2 LYS 26 lone 3 100 - 3 - HB2 GLU 72 - HG3 LYS 26 lone 3 100 - 3 - HB3 ARG 25 - HG3 LYS 84 lone 3 33 - 9 - 4.4/6288=1 HB3 ARG 25 - HG2 LYS 84 lone 3 33 - 9 - 4.4/6288=1 HG3 GLU 56 - HG2 LYS 84 lone 2 38 - 6 - 8316/3.0=1, 8316/3.0=1 HG3 GLU 56 - HG3 LYS 84 lone 2 38 - 6 - 8316/3.0=1, 8316/3.0=1 HG3 GLU 13 - HG2 LYS 84 lone 2 27 - 8 - 7260/1.8=2, ~7261=2 HG3 GLU 13 - HG3 LYS 84 lone 2 27 - 8 - 7260/1.8=2, ~7261=2 HG3 GLU 13 - HG2 LYS 26 lone 2 78 - 2 - HG3 GLU 13 - HG3 LYS 26 lone 2 78 - 2 - HB2 GLU 72 - HG2 LYS 84 lone 2 41 - 4 - HB2 GLU 72 - HG3 LYS 84 lone 2 41 - 4 - HB3 GLU 40 - HG2 LYS 84 lone 2 37 - 4 - HB3 GLU 40 - HG3 LYS 84 lone 2 37 - 4 - HB3 MET 27 - HG2 LYS 84 lone 1 29 - 4 - HB3 MET 27 - HG3 LYS 84 lone 1 29 - 4 - HB3 ARG 65 - HG2 LYS 84 lone 1 37 - 3 - HB3 ARG 65 - HG3 LYS 84 lone 1 37 - 3 - HG LEU 41 - HG2 LYS 84 lone 1 38 - 2 - HG LEU 41 - HG3 LYS 84 lone 1 38 - 2 - HG2 PRO 43 - HG3 LYS 84 lone 1 35 - 1 - HG2 PRO 43 - HG2 LYS 84 lone 1 35 - 1 - HB3 PRO 43 - HG3 LYS 84 lone 0 22 - 1 - HB3 PRO 43 - HG2 LYS 84 lone 0 22 - 1 - Peak 742 from cnoeabs.peaks (1.41, 1.41, 24.73 ppm; diagonal): 3 out of 5 assignments used, quality = 1.00: HG3 LYS 26 + HG3 LYS 26 OK 100 100 - 100 HG2 LYS 26 + HG2 LYS 26 OK 100 100 - 100 HG2 LYS 80 + HG2 LYS 80 OK 73 73 - 100 HG3 LYS 84 - HG3 LYS 84 OK 22 22 - 100 HG2 LYS 84 - HG2 LYS 84 OK 22 22 - 100 Reference assignment not found: HG2 LYS 26 - HG3 LYS 26 Peak 743 from cnoeabs.peaks (1.41, 1.41, 24.73 ppm; diagonal): 3 out of 5 assignments used, quality = 1.00: * HG3 LYS 26 + HG3 LYS 26 OK 100 100 - 100 HG2 LYS 26 + HG2 LYS 26 OK 100 100 - 100 HG2 LYS 80 + HG2 LYS 80 OK 73 73 - 100 HG3 LYS 84 - HG3 LYS 84 OK 22 22 - 100 HG2 LYS 84 - HG2 LYS 84 OK 22 22 - 100 Peak 744 from cnoeabs.peaks (1.67, 1.41, 24.73 ppm; 3.02 A): 6 out of 50 assignments used, quality = 1.00: * HD2 LYS 26 + HG3 LYS 26 OK 100 100 - 100 - 3.0=100 HD2 LYS 26 + HG2 LYS 26 OK 100 100 - 100 - 3.0=100 HD3 LYS 26 + HG3 LYS 26 OK 100 100 - 100 - 3.0=100 HD3 LYS 26 + HG2 LYS 26 OK 100 100 - 100 - 3.0=100 HB2 LYS 26 + HG3 LYS 26 OK 81 81 - 100 - 2.9=100 HB2 LYS 26 + HG2 LYS 26 OK 81 81 - 100 - 2.9=100 HD2 LYS 84 - HG3 LYS 84 OK 40 40 - 100 - 3.0=100 HD2 LYS 84 - HG2 LYS 84 OK 40 40 - 100 - 3.0=100 HD3 LYS 84 - HG3 LYS 84 OK 40 40 - 100 - 3.0=100 HD3 LYS 84 - HG2 LYS 84 OK 40 40 - 100 - 3.0=100 HD2 LYS 84 - HG2 LYS 26 OK 35 100 - 35 - 722/2.9=2, 3.7/8998=2...(11) HD2 LYS 84 - HG3 LYS 26 OK 35 100 - 35 - 722/2.9=2, 3.7/8998=2...(11) HD3 LYS 84 - HG2 LYS 26 OK 34 100 - 35 - 722/2.9=2, 3.7/8998=2...(11) HD3 LYS 84 - HG3 LYS 26 OK 34 100 - 35 - 722/2.9=2, 3.7/8998=2...(11) HB2 LYS 26 - HG2 LYS 80 OK 21 55 - 38 - 1.8/720=5, 709=5...(18) QB ALA 77 - HG2 LYS 80 OK 20 77 - 26 - ~2634=4, ~8881=3...(10) HD2 LYS 26 - HG2 LYS 80 OK 20 77 - 26 - 3.7/720=3, 3.7/708=2...(10) HD3 LYS 26 - HG2 LYS 80 OK 20 77 - 26 - 3.7/721=3, 3.7/709=2...(10) HD2 LYS 26 - HG3 LYS 84 OK 15 41 - 37 - 2872/2.9=3, 2861/2.9=3...(16) HD2 LYS 26 - HG2 LYS 84 OK 15 41 - 37 - 2872/2.9=3, 2861/2.9=3...(16) HD3 LYS 26 - HG2 LYS 84 OK 15 41 - 37 - 2872/2.9=3, 2861/2.9=3...(16) HD3 LYS 26 - HG3 LYS 84 OK 15 41 - 37 - 2872/2.9=3, 2861/2.9=3...(16) HD2 LYS 84 - HG2 LYS 80 OK 12 77 - 15 - 3.0/2673=1, 3.0/2673=1 HD3 LYS 84 - HG2 LYS 80 OK 12 76 - 15 - 3.0/2673=1, 3.0/2673=1 HB2 LYS 26 - HG3 LYS 84 poor 9 28 - 32 - 1.8/720=3, 709=2...(14) HB2 LYS 26 - HG2 LYS 84 poor 9 28 - 32 - 1.8/721=3, 708=2...(14) QB ALA 77 - HG2 LYS 26 lone 9 100 - 9 - 8813/2.9=1 QB ALA 77 - HG3 LYS 26 lone 9 100 - 9 - 8813/2.9=1 HG12 ILE 22 - HG2 LYS 26 lone 9 99 - 9 - ~572=1 HG12 ILE 22 - HG3 LYS 26 lone 9 99 - 9 - ~572=1 HB3 LYS 37 - HG3 LYS 26 lone 5 100 - 4 - HB3 LYS 37 - HG2 LYS 26 lone 5 100 - 4 - HB2 LYS 37 - HG3 LYS 26 lone 4 100 - 4 - HB2 LYS 37 - HG2 LYS 26 lone 4 100 - 4 - QB ALA 77 - HG2 LYS 84 lone 3 41 - 8 - 2861/2.9=1, 2872/2.9=1, ~8829=1 QB ALA 77 - HG3 LYS 84 lone 3 41 - 8 - 2861/2.9=1, 2872/2.9=1, ~8829=1 HG12 ILE 22 - HG3 LYS 84 lone 3 39 - 8 - HG12 ILE 22 - HG2 LYS 84 lone 3 39 - 8 - HG3 ARG 63 - HG2 LYS 80 lone 2 41 - 6 - 4.7/8490=1 HB2 LYS 37 - HG2 LYS 80 lone 2 77 - 3 - HB3 LYS 37 - HG2 LYS 80 lone 2 77 - 3 - HB3 LYS 37 - HG3 LYS 84 lone 2 41 - 5 - HB3 LYS 37 - HG2 LYS 84 lone 2 41 - 5 - HB2 LYS 37 - HG3 LYS 84 lone 2 41 - 5 - HB2 LYS 37 - HG2 LYS 84 lone 2 41 - 5 - HG3 ARG 63 - HG2 LYS 26 lone 2 63 - 3 - HG3 ARG 63 - HG3 LYS 26 lone 2 63 - 3 - HG12 ILE 22 - HG2 LYS 80 lone 1 75 - 1 - HG3 ARG 63 - HG3 LYS 84 lone 0 20 - 1 - HG3 ARG 63 - HG2 LYS 84 lone 0 20 - 1 - Peak 745 from cnoeabs.peaks (1.67, 1.41, 24.73 ppm; 3.10 A): 6 out of 50 assignments used, quality = 1.00: HD3 LYS 26 + HG2 LYS 26 OK 100 100 - 100 - 3.0=100 * HD3 LYS 26 + HG3 LYS 26 OK 100 100 - 100 - 3.0=100 HD2 LYS 26 + HG2 LYS 26 OK 100 100 - 100 - 3.0=100 HD2 LYS 26 + HG3 LYS 26 OK 100 100 - 100 - 3.0=100 HB2 LYS 26 + HG3 LYS 26 OK 78 78 - 100 - 2.9=100 HB2 LYS 26 + HG2 LYS 26 OK 78 78 - 100 - 2.9=100 HD2 LYS 84 - HG3 LYS 84 OK 41 41 - 100 - 3.0=100 HD2 LYS 84 - HG2 LYS 84 OK 41 41 - 100 - 3.0=100 HD3 LYS 84 - HG2 LYS 84 OK 40 40 - 100 - 3.0=100 HD3 LYS 84 - HG3 LYS 84 OK 40 40 - 100 - 3.0=100 HD2 LYS 84 - HG3 LYS 26 OK 36 100 - 36 - 722/2.9=3, 3.7/8998=2...(12) HD2 LYS 84 - HG2 LYS 26 OK 36 100 - 36 - 722/2.9=3, 3.7/8998=2...(12) HD3 LYS 84 - HG2 LYS 26 OK 36 100 - 36 - 722/2.9=3, 3.7/8998=2...(12) HD3 LYS 84 - HG3 LYS 26 OK 36 100 - 36 - 722/2.9=3, 3.7/8998=2...(12) QB ALA 77 - HG2 LYS 80 OK 21 77 - 27 - ~2634=4, ~8881=3...(11) HB2 LYS 26 - HG2 LYS 80 OK 21 53 - 40 - 1.8/720=5, 709=5...(18) HD3 LYS 26 - HG2 LYS 80 OK 21 77 - 27 - 3.7/721=3, 3.7/709=3...(10) HD2 LYS 26 - HG2 LYS 80 OK 21 77 - 27 - 3.7/721=3, 3.7/709=3...(10) HD3 LYS 26 - HG3 LYS 84 OK 16 41 - 38 - 2872/2.9=3, 2861/2.9=3...(16) HD3 LYS 26 - HG2 LYS 84 OK 16 41 - 38 - 2872/2.9=3, 2861/2.9=3...(16) HD2 LYS 26 - HG2 LYS 84 OK 16 41 - 38 - 2872/2.9=3, 2861/2.9=3...(16) HD2 LYS 26 - HG3 LYS 84 OK 16 41 - 38 - 2872/2.9=3, 2861/2.9=3...(16) HD2 LYS 84 - HG2 LYS 80 OK 13 77 - 16 - 3.0/2673=1, 3.0/2673=1 HD3 LYS 84 - HG2 LYS 80 OK 12 77 - 16 - 3.0/2673=1, 3.0/2673=1 HG12 ILE 22 - HG2 LYS 26 lone 9 99 - 9 - ~572=1 HG12 ILE 22 - HG3 LYS 26 lone 9 99 - 9 - ~572=1 QB ALA 77 - HG2 LYS 26 lone 9 100 - 9 - 8813/2.9=1 QB ALA 77 - HG3 LYS 26 lone 9 100 - 9 - 8813/2.9=1 HB2 LYS 26 - HG3 LYS 84 poor 9 27 - 34 - 1.8/720=3, 709=2...(14) HB2 LYS 26 - HG2 LYS 84 poor 9 27 - 34 - 1.8/721=3, 709=2...(14) HB3 LYS 37 - HG2 LYS 26 lone 5 100 - 5 - HB3 LYS 37 - HG3 LYS 26 lone 5 100 - 5 - HB2 LYS 37 - HG3 LYS 26 lone 5 100 - 5 - HB2 LYS 37 - HG2 LYS 26 lone 5 100 - 5 - QB ALA 77 - HG2 LYS 84 lone 3 41 - 8 - 2861/2.9=1, ~8829=1...(4) QB ALA 77 - HG3 LYS 84 lone 3 41 - 8 - 2861/2.9=1, ~8829=1...(4) HG12 ILE 22 - HG3 LYS 84 lone 3 40 - 8 - ~572=1 HG12 ILE 22 - HG2 LYS 84 lone 3 40 - 8 - ~572=1 HG3 ARG 63 - HG2 LYS 80 lone 2 39 - 6 - 4.7/8490=1 HB3 LYS 37 - HG2 LYS 80 lone 2 77 - 3 - HB2 LYS 37 - HG2 LYS 80 lone 2 77 - 3 - HB3 LYS 37 - HG3 LYS 84 lone 2 41 - 5 - HB3 LYS 37 - HG2 LYS 84 lone 2 41 - 5 - HB2 LYS 37 - HG3 LYS 84 lone 2 41 - 5 - HB2 LYS 37 - HG2 LYS 84 lone 2 41 - 5 - HG3 ARG 63 - HG2 LYS 26 lone 2 60 - 3 - HG3 ARG 63 - HG3 LYS 26 lone 2 60 - 3 - HG12 ILE 22 - HG2 LYS 80 lone 1 76 - 1 - HG3 ARG 63 - HG3 LYS 84 lone 0 19 - 1 - HG3 ARG 63 - HG2 LYS 84 lone 0 19 - 1 - Peak 746 from cnoeabs.peaks (2.98, 1.41, 24.73 ppm; 4.57 A): 8 out of 30 assignments used, quality = 1.00: HE2 LYS 26 + HG2 LYS 26 OK 100 100 - 100 - 3.8=100 * HE2 LYS 26 + HG3 LYS 26 OK 100 100 - 100 - 3.8=100 HE3 LYS 26 + HG3 LYS 26 OK 100 100 - 100 - 3.8=100 HE3 LYS 26 + HG2 LYS 26 OK 100 100 - 100 - 3.8=100 HE2 LYS 84 + HG2 LYS 26 OK 56 100 - 57 - 724/2.9=4, 4.8/8998=3...(29) HE2 LYS 84 + HG3 LYS 26 OK 56 100 - 57 - 724/2.9=4, 4.8/8998=3...(29) HE3 LYS 84 + HG3 LYS 26 OK 56 99 - 57 - 724/2.9=4, 4.8/8998=3...(29) HE3 LYS 84 + HG2 LYS 26 OK 56 99 - 57 - 724/2.9=4, 4.8/8998=3...(29) HE2 LYS 84 - HG2 LYS 84 OK 40 40 - 100 - 3.6=100 HE2 LYS 84 - HG3 LYS 84 OK 40 40 - 100 - 3.6=100 HE3 LYS 84 - HG2 LYS 84 OK 39 39 - 100 - 3.6=100 HE3 LYS 84 - HG3 LYS 84 OK 39 39 - 100 - 3.6=100 HE2 LYS 26 - HG2 LYS 80 OK 22 77 - 29 - 5.0/721=4, 5.0/708=4...(11) HE3 LYS 26 - HG2 LYS 80 OK 22 77 - 29 - 5.0/721=4, 5.0/709=4...(11) HE2 LYS 26 - HG2 LYS 84 OK 21 41 - 51 - 2923/2.9=3, ~2862=3...(32) HE2 LYS 26 - HG3 LYS 84 OK 21 41 - 51 - 2923/2.9=3, ~2862=3...(32) HE3 LYS 26 - HG3 LYS 84 OK 20 40 - 51 - 2923/2.9=3, ~2862=3...(32) HE3 LYS 26 - HG2 LYS 84 OK 20 40 - 51 - 2923/2.9=3, ~2862=3...(32) HE2 LYS 84 - HG2 LYS 80 OK 15 76 - 19 - 3.6/2673=2, 3.6/2673=2...(5) HE3 LYS 84 - HG2 LYS 80 OK 14 74 - 19 - 3.6/2673=2, 3.6/2673=2...(5) HB2 ASN 34 - HG3 LYS 26 OK 13 100 - 13 - 7767/3.0=3, 7767/3.0=3...(6) HB2 ASN 34 - HG2 LYS 26 OK 13 100 - 13 - 7767/3.0=3, 7767/3.0=3...(6) HD2 ARG 16 - HG2 LYS 80 OK 10 48 - 22 - 236/1.8=3, ~245=2...(12) HB2 ASN 34 - HG3 LYS 84 poor 6 41 - 16 - 7767/3.0=3, 7767/3.0=3...(6) HB2 ASN 34 - HG2 LYS 84 poor 6 41 - 16 - 7767/3.0=3, 7767/3.0=3...(6) HD2 ARG 16 - HG2 LYS 84 poor 4 23 - 17 - ~245=3, ~7296=2...(7) HD2 ARG 16 - HG3 LYS 84 poor 4 23 - 17 - ~245=3, ~7296=2...(7) HB2 ASN 34 - HG2 LYS 80 lone 3 77 - 4 - 4.6/6436=1 HD2 ARG 16 - HG2 LYS 26 lone 3 71 - 4 - HD2 ARG 16 - HG3 LYS 26 lone 3 71 - 4 - Peak 747 from cnoeabs.peaks (2.98, 1.41, 24.73 ppm; 4.57 A): 8 out of 40 assignments used, quality = 1.00: * HE3 LYS 26 + HG3 LYS 26 OK 100 100 - 100 - 3.8=100 HE3 LYS 26 + HG2 LYS 26 OK 100 100 - 100 - 3.8=100 HE2 LYS 26 + HG2 LYS 26 OK 100 100 - 100 - 3.8=100 HE2 LYS 26 + HG3 LYS 26 OK 100 100 - 100 - 3.8=100 HE2 LYS 84 + HG3 LYS 26 OK 55 98 - 57 - 724/2.9=4, 4.8/8998=3...(29) HE2 LYS 84 + HG2 LYS 26 OK 55 98 - 57 - 724/2.9=4, 4.8/8998=3...(29) HE3 LYS 84 + HG2 LYS 26 OK 54 96 - 57 - 724/2.9=4, 4.8/8998=3...(29) HE3 LYS 84 + HG3 LYS 26 OK 54 96 - 57 - 724/2.9=4, 4.8/8998=3...(29) HE2 LYS 84 - HG3 LYS 84 OK 38 38 - 100 - 3.6=100 HE2 LYS 84 - HG2 LYS 84 OK 38 38 - 100 - 3.6=100 HE3 LYS 84 - HG2 LYS 84 OK 36 36 - 100 - 3.6=100 HE3 LYS 84 - HG3 LYS 84 OK 36 36 - 100 - 3.6=100 HE3 LYS 26 - HG2 LYS 80 OK 22 77 - 29 - 5.0/721=4, 5.0/709=4...(11) HE2 LYS 26 - HG2 LYS 80 OK 22 77 - 29 - 5.0/721=4, 5.0/708=4...(11) HE3 LYS 26 - HG2 LYS 84 OK 21 41 - 51 - ~2862=3, ~2861=3...(32) HE3 LYS 26 - HG3 LYS 84 OK 21 41 - 51 - ~2862=3, ~2861=3...(32) HE2 LYS 26 - HG2 LYS 84 OK 20 40 - 51 - 2923/2.9=3, ~2862=3...(32) HE2 LYS 26 - HG3 LYS 84 OK 20 40 - 51 - 2923/2.9=3, ~2862=3...(32) HE2 LYS 84 - HG2 LYS 80 OK 14 73 - 19 - 3.6/2673=2, 3.6/2673=2...(5) HE3 LYS 84 - HG2 LYS 80 OK 14 70 - 19 - 3.6/2673=2, 3.6/2673=2...(5) HB2 ASN 34 - HG3 LYS 26 OK 13 99 - 13 - 7767/3.0=3, 7767/3.0=3...(6) HB2 ASN 34 - HG2 LYS 26 OK 13 99 - 13 - 7767/3.0=3, 7767/3.0=3...(6) HD2 ARG 16 - HG2 LYS 80 poor 8 39 - 21 - ~245=2, ~7302=2...(12) HB2 TYR 60 - HG3 LYS 26 poor 7 57 - 12 - 4.0/8417=2, 1.8/8414=2...(4) HB2 TYR 60 - HG2 LYS 26 poor 7 57 - 12 - 4.0/8417=2, 1.8/8414=2...(4) HB2 TYR 60 - HG2 LYS 80 poor 7 37 - 18 - 4.0/8417=5, 1.8/8414=3...(7) HB2 ASN 34 - HG2 LYS 84 poor 6 39 - 16 - 7767/3.0=3, 7767/3.0=3...(6) HB2 ASN 34 - HG3 LYS 84 poor 6 39 - 16 - 7767/3.0=3, 7767/3.0=3...(6) HB2 ASN 34 - HG2 LYS 80 lone 3 75 - 4 - 4.6/6436=1 HD2 ARG 16 - HG2 LYS 84 poor 3 19 - 17 - ~245=3, ~7296=2, ~7312=2...(7) HD2 ARG 16 - HG3 LYS 84 poor 3 19 - 17 - ~245=3, ~7296=2, ~7312=2...(7) HD2 ARG 16 - HG2 LYS 26 lone 3 60 - 4 - HD2 ARG 16 - HG3 LYS 26 lone 3 60 - 4 - HB3 ASN 12 - HG3 LYS 26 lone 1 60 - 2 - HB3 ASN 12 - HG2 LYS 26 lone 1 60 - 2 - HB3 ASN 12 - HG2 LYS 80 lone 1 39 - 3 - HB3 ASN 12 - HG3 LYS 84 lone 0 19 - 3 - HB3 ASN 12 - HG2 LYS 84 lone 0 19 - 3 - HB2 TYR 60 - HG3 LYS 84 lone 0 18 - 2 - HB2 TYR 60 - HG2 LYS 84 lone 0 18 - 2 - Peak 749 from cnoeabs.peaks (8.06, 1.67, 28.90 ppm; 5.98 A): 4 out of 25 assignments used, quality = 1.00: * H LYS 26 + HD2 LYS 26 OK 100 100 - 100 - 6.0=98, 704/3.7=29...(22) H LYS 26 + HD3 LYS 26 OK 100 100 - 100 - 6.0=98, 704/3.7=29...(22) H LYS 26 + HD2 LYS 84 OK 58 100 - 58 - 3.0/699=6, ~699=5...(23) H LYS 26 + HD3 LYS 84 OK 58 100 - 58 - 3.0/699=6, ~699=5...(23) H VAL 50 - HG12 ILE 22 OK 42 95 - 44 - 6636/4.6=9, 4.6/560=7...(11) H VAL 50 - HD3 LYS 26 OK 29 99 - 30 - 716/3.7=5, 692/4.7=5...(10) H VAL 50 - HD2 LYS 26 OK 29 99 - 29 - 716/3.7=5, 692/4.7=5...(10) H VAL 50 - HD2 LYS 84 OK 27 98 - 28 - 3.9/8159=3, 3.0/8167=3...(13) H VAL 50 - HD3 LYS 84 OK 27 98 - 28 - 3.9/8159=3, 3.0/8167=3...(13) H ASP 18 - HG12 ILE 22 OK 24 90 - 26 - ~7364=7, 8173/2.1=5...(5) H LYS 26 - HG12 ILE 22 OK 22 98 - 23 - ~7497=5, 4.6/7533=5...(6) H LEU 17 - HD3 LYS 26 OK 21 97 - 21 - 716/3.7=4, 704/3.7=4...(5) H LEU 17 - HD2 LYS 26 OK 21 97 - 21 - 716/3.7=4, 704/3.7=4...(5) H ASP 18 - HD2 LYS 26 OK 20 95 - 21 - 716/3.7=4, 692/4.7=4...(5) H ASP 18 - HD3 LYS 26 OK 20 94 - 21 - 716/3.7=4, 692/4.7=4...(5) H ASP 18 - HD2 LYS 84 OK 19 94 - 20 - 6135/5.7=3, 6131/5.4=3...(6) H ASP 18 - HD3 LYS 84 OK 19 93 - 20 - 6135/5.7=3, 6131/5.4=3...(6) H LEU 17 - HG12 ILE 22 OK 17 93 - 18 - 6115/2.1=3, ~256=1 H LEU 17 - HD2 LYS 84 OK 16 96 - 17 - 6106/3.0=2, 6106/3.0=2...(5) H LEU 17 - HD3 LYS 84 OK 16 96 - 17 - 6106/3.0=2, 6106/3.0=2...(5) H GLU 14 - HD2 LYS 26 lone 5 68 - 7 - 716/3.7=1 H GLU 14 - HD3 LYS 26 lone 5 68 - 7 - 716/3.7=1 H GLU 14 - HG12 ILE 22 lone 4 64 - 6 - 4.5/567=2 H GLU 14 - HD2 LYS 84 lone 3 67 - 4 - H GLU 14 - HD3 LYS 84 lone 3 67 - 4 - Peak 750 from cnoeabs.peaks (4.47, 1.67, 28.90 ppm; 4.24 A): 5 out of 15 assignments used, quality = 1.00: HA LYS 26 + HD3 LYS 26 OK 94 100 - 94 - 4.7=76, 697/3.0=12...(25) * HA LYS 26 + HD2 LYS 26 OK 94 100 - 94 - 4.7=76, 697/3.0=12...(25) HA HIS 23 + HG12 ILE 22 OK 60 84 - 71 - 7508/3.2=28, ~6227=15...(15) HA LYS 26 + HD2 LYS 84 OK 54 100 - 55 - 699=6, 699/1.8=5...(33) HA LYS 26 + HD3 LYS 84 OK 54 100 - 55 - 699=6, 699/1.8=5...(33) HA HIS 23 - HD2 LYS 26 OK 24 89 - 27 - 593/3.7=7, 705/3.7=4...(11) HA HIS 23 - HD3 LYS 26 OK 24 89 - 27 - 593/3.7=7, 705/3.7=4...(11) HA ALA 45 - HD2 LYS 26 OK 15 87 - 17 - 705/3.7=4, 717/3.7=4...(6) HA ALA 45 - HD3 LYS 26 OK 15 87 - 17 - 705/3.7=4, 717/3.7=4...(6) HA LYS 26 - HG12 ILE 22 OK 13 98 - 14 - 7497/3.2=4, 699=1...(4) HA HIS 23 - HD2 LYS 84 lone 8 88 - 9 - 3.0/6228=2, 7508/563=2, ~6228=1 HA HIS 23 - HD3 LYS 84 lone 7 87 - 9 - 3.0/6228=2, 7508/563=2, ~6228=1 HA ALA 45 - HG12 ILE 22 lone 3 82 - 4 - 7497/3.2=1 HA ALA 45 - HD2 LYS 84 lone 3 86 - 4 - ~8064=1 HA ALA 45 - HD3 LYS 84 lone 3 86 - 4 - ~8064=1 Peak 751 from cnoeabs.peaks (1.69, 1.67, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD2 LYS 26 + HD2 LYS 26 OK 81 81 - 100 HD3 LYS 26 + HD3 LYS 26 OK 78 78 - 100 HD2 LYS 84 + HD2 LYS 84 OK 70 70 - 100 HD3 LYS 84 + HD3 LYS 84 OK 67 67 - 100 HG12 ILE 22 + HG12 ILE 22 OK 59 59 - 100 Reference assignment not found: HB2 LYS 26 - HD2 LYS 26 Peak 752 from cnoeabs.peaks (2.05, 1.67, 28.90 ppm; 3.65 A): 4 out of 60 assignments used, quality = 1.00: * HB3 LYS 26 + HD2 LYS 26 OK 97 100 - 97 - 3.7=93, 723/1.8=10...(28) HB3 LYS 26 + HD3 LYS 26 OK 97 100 - 97 - 3.7=93, 723/1.8=10...(28) HB3 LYS 26 + HD2 LYS 84 OK 48 100 - 49 - 723=5, 723/1.8=4...(21) HB3 LYS 26 + HD3 LYS 84 OK 48 100 - 49 - 723=5, 723/1.8=4...(21) HB2 LYS 80 - HD2 LYS 26 OK 42 100 - 42 - 2639/3.0=6, 2639/3.0=6...(15) HB2 LYS 80 - HD3 LYS 26 OK 42 100 - 42 - 2639/3.0=6, 2639/3.0=6...(15) HB2 LYS 80 - HD2 LYS 84 OK 24 100 - 24 - 2640/3.0=3, 2640/3.0=3...(7) HB2 LYS 80 - HD3 LYS 84 OK 24 100 - 24 - 2640/3.0=3, 2640/3.0=3...(7) HB3 ARG 25 - HG12 ILE 22 OK 20 86 - 23 - ~7546=9, 646/3.8=6...(5) HG3 GLU 56 - HD2 LYS 26 OK 18 98 - 18 - 8316=2, 8316/1.8=2...(8) HG3 GLU 56 - HD3 LYS 26 OK 18 98 - 18 - 8316=2, 8316/1.8=2...(8) HB3 ARG 25 - HD2 LYS 26 OK 16 90 - 18 - 4.4/6289=4, ~7539=2...(5) HB3 ARG 25 - HD3 LYS 26 OK 16 90 - 18 - 4.4/6289=4, ~7539=2...(5) HG LEU 41 - HG12 ILE 22 OK 16 95 - 17 - 542/3.8=3, 1409/2.9=2...(9) HG3 GLU 56 - HD2 LYS 84 OK 14 98 - 14 - 8316=2, 1.8/8317=2...(7) HG3 GLU 56 - HD3 LYS 84 OK 14 97 - 14 - 8316=2, 8316/1.8=2...(7) HB3 LYS 26 - HG12 ILE 22 OK 10 98 - 10 - ~7497=2, 542/3.8=1, 723=1 HB3 MET 27 - HD2 LYS 26 poor 9 83 - 10 - 4.0/6301=3, 6279/6.0=1...(4) HB3 MET 27 - HD3 LYS 26 poor 9 83 - 10 - 4.0/6301=3, 6279/6.0=1...(4) HG3 GLU 56 - HG12 ILE 22 lone 7 95 - 8 - 8316=1 HB3 ARG 25 - HD2 LYS 84 lone 7 90 - 7 - 4.4/6289=2 HB3 ARG 25 - HD3 LYS 84 lone 7 89 - 7 - 4.4/6289=2 HB3 MET 27 - HG12 ILE 22 lone 6 78 - 8 - 7579/1.8=2, ~7578=1 HG3 GLU 13 - HD2 LYS 84 lone 5 77 - 7 - 7260/3.0=2, 7260/3.0=2, ~7261=1 HG3 GLU 13 - HD3 LYS 84 lone 5 77 - 7 - 7260/3.0=2, 7260/3.0=2, ~7261=1 HG LEU 41 - HD3 LYS 26 lone 4 98 - 4 - HG LEU 41 - HD2 LYS 26 lone 4 98 - 4 - HB2 GLU 72 - HD2 LYS 84 lone 4 100 - 4 - HB2 GLU 72 - HD3 LYS 84 lone 4 100 - 4 - HB3 ARG 65 - HG12 ILE 22 lone 4 94 - 4 - HB3 GLU 40 - HD2 LYS 84 lone 4 96 - 4 - HB3 GLU 40 - HD3 LYS 84 lone 4 96 - 4 - HB3 GLU 40 - HD3 LYS 26 lone 4 97 - 4 - HB3 GLU 40 - HD2 LYS 26 lone 4 97 - 4 - HG2 PRO 43 - HD2 LYS 26 lone 4 95 - 4 - HG2 PRO 43 - HD3 LYS 26 lone 4 94 - 4 - HB3 MET 27 - HD2 LYS 84 lone 4 82 - 4 - 4.0/6301=1 HB3 MET 27 - HD3 LYS 84 lone 4 81 - 4 - 4.0/6301=1 HB3 ARG 65 - HD2 LYS 26 lone 3 97 - 3 - HB3 ARG 65 - HD3 LYS 26 lone 3 97 - 3 - HB3 ARG 65 - HD2 LYS 84 lone 3 97 - 3 - HB3 ARG 65 - HD3 LYS 84 lone 3 96 - 3 - HB2 GLU 72 - HD3 LYS 26 lone 3 100 - 3 - HB2 GLU 72 - HD2 LYS 26 lone 3 100 - 3 - HB3 GLU 40 - HG12 ILE 22 lone 3 93 - 3 - HG LEU 41 - HD2 LYS 84 lone 3 98 - 3 - HG LEU 41 - HD3 LYS 84 lone 3 97 - 3 - HG2 PRO 43 - HG12 ILE 22 lone 3 90 - 3 - HB2 LYS 80 - HG12 ILE 22 lone 2 98 - 3 - HB3 PRO 43 - HD2 LYS 26 lone 2 68 - 3 - HB3 PRO 43 - HD3 LYS 26 lone 2 68 - 3 - HB2 GLU 72 - HG12 ILE 22 lone 2 98 - 2 - HG3 GLU 13 - HD2 LYS 26 lone 2 78 - 2 - HG3 GLU 13 - HD3 LYS 26 lone 2 78 - 2 - HG2 PRO 43 - HD2 LYS 84 lone 2 94 - 2 - HG2 PRO 43 - HD3 LYS 84 lone 2 93 - 2 - HB3 PRO 43 - HG12 ILE 22 lone 1 64 - 2 - HG3 GLU 13 - HG12 ILE 22 lone 1 74 - 1 - HB3 PRO 43 - HD2 LYS 84 lone 1 67 - 1 - HB3 PRO 43 - HD3 LYS 84 lone 1 67 - 1 - Peak 753 from cnoeabs.peaks (1.41, 1.67, 28.90 ppm; 3.16 A): 8 out of 40 assignments used, quality = 1.00: * HG2 LYS 26 + HD2 LYS 26 OK 100 100 - 100 - 3.0=100 HG3 LYS 26 + HD2 LYS 26 OK 100 100 - 100 - 3.0=100 HG2 LYS 26 + HD3 LYS 26 OK 100 100 - 100 - 3.0=100 HG3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 - 3.0=100 HG2 LYS 84 + HD2 LYS 84 OK 67 67 - 100 - 3.0=100 HG3 LYS 84 + HD2 LYS 84 OK 67 67 - 100 - 3.0=100 HG2 LYS 84 + HD3 LYS 84 OK 67 67 - 100 - 3.0=100 HG3 LYS 84 + HD3 LYS 84 OK 67 67 - 100 - 3.0=100 HG3 LYS 26 - HD2 LYS 84 OK 38 100 - 38 - 2.9/722=3, 8998/3.7=2...(13) HG2 LYS 26 - HD2 LYS 84 OK 38 100 - 38 - 2.9/722=3, 8998/3.7=2...(13) HG2 LYS 26 - HD3 LYS 84 OK 38 100 - 38 - 2.9/722=3, 8998/3.7=2...(13) HG3 LYS 26 - HD3 LYS 84 OK 38 100 - 38 - 2.9/722=3, 8998/3.7=2...(13) HG2 LYS 80 - HD2 LYS 26 OK 27 98 - 28 - 720/3.7=3, 709/3.7=3...(9) HG2 LYS 80 - HD3 LYS 26 OK 27 98 - 28 - 720/3.7=3, 709/3.7=3...(9) HG2 LYS 84 - HD2 LYS 26 OK 27 68 - 40 - 2.9/2872=3, 2.9/2861=3...(16) HG3 LYS 84 - HD2 LYS 26 OK 27 68 - 40 - 2.9/2872=3, 2.9/2861=3...(16) HG2 LYS 84 - HD3 LYS 26 OK 27 68 - 40 - 2.9/2872=3, 2.9/2861=3...(16) HG3 LYS 84 - HD3 LYS 26 OK 27 68 - 40 - 2.9/2872=3, 2.9/2861=3...(16) HG2 LYS 80 - HD2 LYS 84 OK 16 98 - 17 - 2663/3.0=2, 2663/3.0=2 HG2 LYS 80 - HD3 LYS 84 OK 16 97 - 17 - 2663/3.0=2, 2663/3.0=2 HG2 LYS 26 - HG12 ILE 22 lone 9 98 - 10 - ~572=1, ~563=1 HG3 LYS 26 - HG12 ILE 22 lone 9 98 - 10 - ~572=1, ~563=1 QB ALA 61 - HD2 LYS 84 lone 7 94 - 8 - 8440/3.7=2, 8998/3.7=1 QB ALA 61 - HD3 LYS 84 lone 7 93 - 8 - 8440/3.7=2, 8998/3.7=1 HG LEU 35 - HD2 LYS 84 lone 7 94 - 7 - ~1111=1, ~1103=1 HG LEU 35 - HD3 LYS 84 lone 7 93 - 7 - ~1111=1, ~1103=1 HG LEU 35 - HG12 ILE 22 lone 5 90 - 6 - ~8983=1, ~8984=1 HG3 LYS 84 - HG12 ILE 22 lone 5 64 - 8 - ~572=1 HG2 LYS 84 - HG12 ILE 22 lone 5 64 - 8 - ~572=1 QB ALA 61 - HD2 LYS 26 lone 5 95 - 5 - QB ALA 61 - HD3 LYS 26 lone 5 94 - 5 - HG LEU 35 - HD3 LYS 26 lone 4 94 - 5 - HG LEU 35 - HD2 LYS 26 lone 4 95 - 5 - QB ALA 61 - HG12 ILE 22 lone 2 90 - 2 - QB ALA 48 - HD2 LYS 84 lone 2 67 - 2 - QB ALA 48 - HD3 LYS 84 lone 1 67 - 2 - HG2 LYS 80 - HG12 ILE 22 lone 1 95 - 1 - QB ALA 48 - HD2 LYS 26 lone 1 68 - 2 - QB ALA 48 - HD3 LYS 26 lone 1 68 - 2 - QB ALA 48 - HG12 ILE 22 lone 1 64 - 1 - Peak 754 from cnoeabs.peaks (1.41, 1.67, 28.90 ppm; 3.16 A): 8 out of 40 assignments used, quality = 1.00: HG2 LYS 26 + HD2 LYS 26 OK 100 100 - 100 - 3.0=100 * HG3 LYS 26 + HD2 LYS 26 OK 100 100 - 100 - 3.0=100 HG2 LYS 26 + HD3 LYS 26 OK 100 100 - 100 - 3.0=100 HG3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 - 3.0=100 HG2 LYS 84 + HD2 LYS 84 OK 67 67 - 100 - 3.0=100 HG3 LYS 84 + HD2 LYS 84 OK 67 67 - 100 - 3.0=100 HG2 LYS 84 + HD3 LYS 84 OK 67 67 - 100 - 3.0=100 HG3 LYS 84 + HD3 LYS 84 OK 67 67 - 100 - 3.0=100 HG3 LYS 26 - HD2 LYS 84 OK 38 100 - 38 - 2.9/722=3, 8998/3.7=2...(13) HG2 LYS 26 - HD2 LYS 84 OK 38 100 - 38 - 2.9/722=3, 8998/3.7=2...(13) HG2 LYS 26 - HD3 LYS 84 OK 38 100 - 38 - 2.9/722=3, 8998/3.7=2...(13) HG3 LYS 26 - HD3 LYS 84 OK 38 100 - 38 - 2.9/722=3, 8998/3.7=2...(13) HG2 LYS 80 - HD2 LYS 26 OK 27 98 - 28 - 720/3.7=3, 709/3.7=3...(9) HG2 LYS 80 - HD3 LYS 26 OK 27 98 - 28 - 720/3.7=3, 709/3.7=3...(9) HG2 LYS 84 - HD2 LYS 26 OK 27 68 - 40 - 2.9/2872=3, 2.9/2861=3...(16) HG3 LYS 84 - HD2 LYS 26 OK 27 68 - 40 - 2.9/2872=3, 2.9/2861=3...(16) HG2 LYS 84 - HD3 LYS 26 OK 27 68 - 40 - 2.9/2872=3, 2.9/2861=3...(16) HG3 LYS 84 - HD3 LYS 26 OK 27 68 - 40 - 2.9/2872=3, 2.9/2861=3...(16) HG2 LYS 80 - HD2 LYS 84 OK 16 98 - 17 - 2663/3.0=2, 2663/3.0=2 HG2 LYS 80 - HD3 LYS 84 OK 16 97 - 17 - 2663/3.0=2, 2663/3.0=2 HG2 LYS 26 - HG12 ILE 22 lone 9 98 - 10 - ~572=1, ~563=1 HG3 LYS 26 - HG12 ILE 22 lone 9 98 - 10 - ~572=1, ~563=1 QB ALA 61 - HD2 LYS 84 lone 7 94 - 8 - 8440/3.7=2, 8998/3.7=1 QB ALA 61 - HD3 LYS 84 lone 7 93 - 8 - 8440/3.7=2, 8998/3.7=1 HG LEU 35 - HD2 LYS 84 lone 7 94 - 7 - ~1111=1, ~1103=1 HG LEU 35 - HD3 LYS 84 lone 7 93 - 7 - ~1111=1, ~1103=1 HG LEU 35 - HG12 ILE 22 lone 5 90 - 6 - ~8983=1, ~8984=1 HG3 LYS 84 - HG12 ILE 22 lone 5 64 - 8 - ~572=1 HG2 LYS 84 - HG12 ILE 22 lone 5 64 - 8 - ~572=1 QB ALA 61 - HD2 LYS 26 lone 5 95 - 5 - QB ALA 61 - HD3 LYS 26 lone 5 94 - 5 - HG LEU 35 - HD3 LYS 26 lone 4 94 - 5 - HG LEU 35 - HD2 LYS 26 lone 4 95 - 5 - QB ALA 61 - HG12 ILE 22 lone 2 90 - 2 - QB ALA 48 - HD2 LYS 84 lone 2 67 - 2 - QB ALA 48 - HD3 LYS 84 lone 1 67 - 2 - HG2 LYS 80 - HG12 ILE 22 lone 1 95 - 1 - QB ALA 48 - HD2 LYS 26 lone 1 68 - 2 - QB ALA 48 - HD3 LYS 26 lone 1 68 - 2 - QB ALA 48 - HG12 ILE 22 lone 1 64 - 1 - Peak 755 from cnoeabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD2 LYS 26 + HD2 LYS 26 OK 100 100 - 100 HD3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 HD2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 HD3 LYS 84 + HD3 LYS 84 OK 99 99 - 100 HG12 ILE 22 + HG12 ILE 22 OK 96 96 - 100 Peak 756 from cnoeabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 HD2 LYS 26 + HD2 LYS 26 OK 100 100 - 100 HD2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 HD3 LYS 84 + HD3 LYS 84 OK 99 99 - 100 HG12 ILE 22 + HG12 ILE 22 OK 97 97 - 100 Reference assignment not found: HD3 LYS 26 - HD2 LYS 26 Peak 757 from cnoeabs.peaks (2.98, 1.67, 28.90 ppm; 3.06 A): 8 out of 30 assignments used, quality = 1.00: * HE2 LYS 26 + HD2 LYS 26 OK 100 100 - 100 - 3.0=100 HE2 LYS 26 + HD3 LYS 26 OK 100 100 - 100 - 3.0=100 HE3 LYS 26 + HD2 LYS 26 OK 100 100 - 100 - 3.0=100 HE3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 - 3.0=100 HE2 LYS 84 + HD2 LYS 84 OK 99 99 - 100 - 3.0=100 HE2 LYS 84 + HD3 LYS 84 OK 99 99 - 100 - 3.0=100 HE3 LYS 84 + HD2 LYS 84 OK 98 98 - 100 - 3.0=100 HE3 LYS 84 + HD3 LYS 84 OK 98 98 - 100 - 3.0=100 HE2 LYS 84 - HD3 LYS 26 OK 22 100 - 22 - 4.8/2861=1, 4.8/2872=1 HE2 LYS 84 - HD2 LYS 26 OK 22 100 - 22 - 4.8/2861=1, 4.8/2872=1 HE3 LYS 84 - HD3 LYS 26 OK 21 99 - 22 - 4.8/2861=1, 4.8/2872=1 HE3 LYS 84 - HD2 LYS 26 OK 21 99 - 22 - 4.8/2861=1, 4.8/2872=1 HE2 LYS 26 - HD2 LYS 84 OK 17 100 - 18 - 5.0/723=1 HE2 LYS 26 - HD3 LYS 84 OK 17 100 - 18 - 5.0/723=1 HE3 LYS 26 - HD2 LYS 84 OK 17 100 - 18 - 5.0/723=1 HE3 LYS 26 - HD3 LYS 84 OK 17 99 - 18 - 5.0/723=1 HB2 ASN 34 - HD2 LYS 84 OK 15 100 - 15 - 7767/1.8=2, 7767=2...(7) HB2 ASN 34 - HD3 LYS 84 OK 15 99 - 16 - 7767/1.8=2, 7767=2...(7) HB2 ASN 34 - HD3 LYS 26 OK 13 100 - 13 - 7767/1.8=2, 7767=1...(6) HB2 ASN 34 - HD2 LYS 26 OK 13 100 - 13 - 7767/1.8=2, 7767=1...(6) HD2 ARG 16 - HD2 LYS 84 poor 10 70 - 14 - 3.0/7296=2, ~248=2, ~7296=1 HD2 ARG 16 - HD3 LYS 84 poor 10 70 - 14 - 3.0/7296=2, ~248=2, ~7296=1 HE2 LYS 26 - HG12 ILE 22 lone 8 98 - 8 - ~572=1 HE3 LYS 26 - HG12 ILE 22 lone 8 97 - 8 - ~572=1 HE2 LYS 84 - HG12 ILE 22 lone 7 97 - 7 - ~572=1 HE3 LYS 84 - HG12 ILE 22 lone 7 95 - 7 - ~572=1 HD2 ARG 16 - HG12 ILE 22 lone 4 66 - 7 - ~7498=1 HD2 ARG 16 - HD3 LYS 26 lone 3 71 - 4 - HD2 ARG 16 - HD2 LYS 26 lone 3 71 - 4 - HB2 ASN 34 - HG12 ILE 22 lone 2 98 - 2 - Peak 758 from cnoeabs.peaks (2.98, 1.67, 28.90 ppm; 3.06 A): 8 out of 40 assignments used, quality = 1.00: * HE3 LYS 26 + HD2 LYS 26 OK 100 100 - 100 - 3.0=100 HE3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 - 3.0=100 HE2 LYS 26 + HD2 LYS 26 OK 100 100 - 100 - 3.0=100 HE2 LYS 26 + HD3 LYS 26 OK 100 100 - 100 - 3.0=100 HE2 LYS 84 + HD2 LYS 84 OK 98 98 - 100 - 3.0=100 HE2 LYS 84 + HD3 LYS 84 OK 97 97 - 100 - 3.0=100 HE3 LYS 84 + HD2 LYS 84 OK 95 95 - 100 - 3.0=100 HE3 LYS 84 + HD3 LYS 84 OK 95 95 - 100 - 3.0=100 HE2 LYS 84 - HD3 LYS 26 OK 21 98 - 22 - 4.8/2861=1, 4.8/2872=1 HE2 LYS 84 - HD2 LYS 26 OK 21 98 - 22 - 4.8/2861=1, 4.8/2872=1 HE3 LYS 84 - HD3 LYS 26 OK 21 96 - 22 - 4.8/2861=1, 4.8/2872=1 HE3 LYS 84 - HD2 LYS 26 OK 21 96 - 22 - 4.8/2861=1, 4.8/2872=1 HE3 LYS 26 - HD2 LYS 84 OK 17 100 - 18 - 5.0/723=1 HE3 LYS 26 - HD3 LYS 84 OK 17 100 - 18 - 5.0/723=1 HE2 LYS 26 - HD2 LYS 84 OK 17 100 - 18 - 5.0/723=1 HE2 LYS 26 - HD3 LYS 84 OK 17 99 - 18 - 5.0/723=1 HB2 ASN 34 - HD2 LYS 84 OK 15 99 - 15 - 7767/1.8=2, 7767=2...(7) HB2 ASN 34 - HD3 LYS 84 OK 15 98 - 15 - 7767/1.8=2, 7767=2...(7) HB2 ASN 34 - HD3 LYS 26 OK 13 99 - 13 - 7767/1.8=2, 7767=1...(6) HB2 ASN 34 - HD2 LYS 26 OK 13 99 - 13 - 7767/1.8=2, 7767=1...(6) HD2 ARG 16 - HD2 LYS 84 poor 8 59 - 14 - 3.0/7296=2, ~248=2, ~7296=1 HD2 ARG 16 - HD3 LYS 84 poor 8 59 - 14 - 3.0/7296=2, ~248=2, ~7296=1 HE3 LYS 26 - HG12 ILE 22 lone 8 98 - 8 - ~572=1 HE2 LYS 26 - HG12 ILE 22 lone 8 97 - 8 - ~572=1 HE2 LYS 84 - HG12 ILE 22 lone 7 95 - 7 - ~572=1 HE3 LYS 84 - HG12 ILE 22 lone 7 92 - 7 - ~572=1 HD2 ARG 16 - HG12 ILE 22 lone 4 56 - 6 - ~7498=1 HD2 ARG 16 - HD3 LYS 26 lone 3 60 - 4 - HD2 ARG 16 - HD2 LYS 26 lone 3 60 - 4 - HB2 TYR 60 - HD2 LYS 26 lone 2 57 - 4 - HB2 TYR 60 - HD3 LYS 26 lone 2 57 - 4 - HB2 ASN 34 - HG12 ILE 22 lone 2 96 - 2 - HB2 TYR 60 - HG12 ILE 22 lone 2 53 - 3 - HB2 TYR 60 - HD2 LYS 84 lone 1 57 - 1 - HB2 TYR 60 - HD3 LYS 84 lone 1 56 - 1 - HB3 ASN 12 - HD2 LYS 26 lone 0 60 - 1 - HB3 ASN 12 - HD3 LYS 26 lone 0 60 - 1 - HB3 ASN 12 - HD2 LYS 84 lone 0 59 - 0 - HB3 ASN 12 - HD3 LYS 84 lone 0 59 - 0 - HB3 ASN 12 - HG12 ILE 22 lone 0 56 - 0 - Peak 760 from cnoeabs.peaks (8.06, 1.67, 28.90 ppm; 5.98 A): 4 out of 25 assignments used, quality = 1.00: * H LYS 26 + HD3 LYS 26 OK 100 100 - 100 - 6.0=98, 704/3.7=29...(22) H LYS 26 + HD2 LYS 26 OK 100 100 - 100 - 6.0=98, 704/3.7=29...(22) H LYS 26 + HD2 LYS 84 OK 58 100 - 58 - 3.0/699=6, ~699=5...(23) H LYS 26 + HD3 LYS 84 OK 58 100 - 58 - 3.0/699=6, ~699=5...(23) H VAL 50 - HG12 ILE 22 OK 42 96 - 44 - 6636/4.6=9, 4.6/560=7...(11) H VAL 50 - HD3 LYS 26 OK 29 99 - 30 - 716/3.7=5, 692/4.7=5...(10) H VAL 50 - HD2 LYS 26 OK 29 99 - 30 - 716/3.7=5, 692/4.7=5...(10) H VAL 50 - HD3 LYS 84 OK 27 98 - 28 - 3.9/8159=3, 3.0/8167=3...(13) H VAL 50 - HD2 LYS 84 OK 27 98 - 28 - 3.9/8159=3, 3.0/8167=3...(13) H ASP 18 - HG12 ILE 22 OK 24 91 - 26 - ~7364=7, 8173/2.1=5...(6) H LYS 26 - HG12 ILE 22 OK 22 98 - 23 - ~7497=5, 4.6/7533=5...(6) H LEU 17 - HD3 LYS 26 OK 21 97 - 21 - 716/3.7=4, 704/3.7=4...(5) H LEU 17 - HD2 LYS 26 OK 21 97 - 21 - 716/3.7=4, 704/3.7=4...(5) H ASP 18 - HD3 LYS 26 OK 20 95 - 21 - 716/3.7=4, 692/4.7=4...(5) H ASP 18 - HD2 LYS 26 OK 20 94 - 21 - 716/3.7=4, 692/4.7=4...(5) H ASP 18 - HD2 LYS 84 OK 19 94 - 20 - 6135/5.7=3, 6131/5.4=3...(6) H ASP 18 - HD3 LYS 84 OK 19 94 - 20 - 6135/5.7=3, 6131/5.4=3...(6) H LEU 17 - HG12 ILE 22 OK 17 93 - 18 - 6115/2.1=3, ~256=1, 3.6/9015=1 H LEU 17 - HD3 LYS 84 OK 17 96 - 17 - 6106/3.0=2, 6106/3.0=2...(5) H LEU 17 - HD2 LYS 84 OK 16 96 - 17 - 6106/3.0=2, 6106/3.0=2...(5) H GLU 14 - HD3 LYS 26 lone 5 68 - 7 - 716/3.7=1 H GLU 14 - HD2 LYS 26 lone 5 68 - 7 - 716/3.7=1 H GLU 14 - HG12 ILE 22 lone 4 65 - 6 - 4.5/567=2 H GLU 14 - HD2 LYS 84 lone 3 68 - 4 - H GLU 14 - HD3 LYS 84 lone 3 67 - 4 - Peak 761 from cnoeabs.peaks (4.47, 1.67, 28.90 ppm; 4.24 A): 5 out of 15 assignments used, quality = 1.00: * HA LYS 26 + HD3 LYS 26 OK 94 100 - 94 - 4.7=76, 697/3.0=12...(25) HA LYS 26 + HD2 LYS 26 OK 94 100 - 94 - 4.7=76, 697/3.0=12...(25) HA HIS 23 + HG12 ILE 22 OK 60 85 - 71 - 7508/3.2=28, ~6227=15...(15) HA LYS 26 + HD2 LYS 84 OK 54 100 - 55 - 699=6, 699/1.8=5...(33) HA LYS 26 + HD3 LYS 84 OK 54 100 - 55 - 699=6, 699/1.8=5...(33) HA HIS 23 - HD3 LYS 26 OK 24 89 - 27 - 593/3.7=7, 705/3.7=4...(11) HA HIS 23 - HD2 LYS 26 OK 24 89 - 27 - 593/3.7=7, 705/3.7=4...(11) HA ALA 45 - HD3 LYS 26 OK 15 87 - 17 - 705/3.7=4, 717/3.7=4...(6) HA ALA 45 - HD2 LYS 26 OK 15 87 - 17 - 705/3.7=4, 717/3.7=4...(6) HA LYS 26 - HG12 ILE 22 OK 13 98 - 14 - 7497/3.2=4, 699=1...(4) HA HIS 23 - HD2 LYS 84 lone 8 88 - 9 - 3.0/6228=2, 7508/563=2, ~6228=1 HA HIS 23 - HD3 LYS 84 lone 8 88 - 9 - 3.0/6228=2, 7508/563=2, ~6228=1 HA ALA 45 - HG12 ILE 22 lone 3 83 - 4 - 7497/3.2=1 HA ALA 45 - HD2 LYS 84 lone 3 86 - 4 - ~8064=1 HA ALA 45 - HD3 LYS 84 lone 3 86 - 4 - ~8064=1 Peak 762 from cnoeabs.peaks (1.69, 1.67, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD2 LYS 26 + HD2 LYS 26 OK 81 81 - 100 HD3 LYS 26 + HD3 LYS 26 OK 78 78 - 100 HD2 LYS 84 + HD2 LYS 84 OK 70 70 - 100 HD3 LYS 84 + HD3 LYS 84 OK 67 67 - 100 HG12 ILE 22 + HG12 ILE 22 OK 59 59 - 100 Reference assignment not found: HB2 LYS 26 - HD3 LYS 26 Peak 763 from cnoeabs.peaks (2.05, 1.67, 28.90 ppm; 3.65 A): 4 out of 60 assignments used, quality = 1.00: * HB3 LYS 26 + HD3 LYS 26 OK 97 100 - 97 - 3.7=93, 723/1.8=10...(28) HB3 LYS 26 + HD2 LYS 26 OK 97 100 - 97 - 3.7=93, 723/1.8=10...(28) HB3 LYS 26 + HD2 LYS 84 OK 48 100 - 49 - 723=5, 723/1.8=4...(21) HB3 LYS 26 + HD3 LYS 84 OK 48 100 - 49 - 723=5, 723/1.8=4...(21) HB2 LYS 80 - HD2 LYS 26 OK 42 100 - 42 - 2639/3.0=6, 2639/3.0=6...(15) HB2 LYS 80 - HD3 LYS 26 OK 42 100 - 42 - 2639/3.0=6, 2639/3.0=6...(15) HB2 LYS 80 - HD2 LYS 84 OK 24 100 - 24 - 2640/3.0=3, 2640/3.0=3...(7) HB2 LYS 80 - HD3 LYS 84 OK 24 100 - 24 - 2640/3.0=3, 2640/3.0=3...(7) HB3 ARG 25 - HG12 ILE 22 OK 20 87 - 23 - ~7546=9, 646/3.8=6...(5) HG3 GLU 56 - HD2 LYS 26 OK 18 98 - 18 - 8316=2, 8316/1.8=2...(8) HG3 GLU 56 - HD3 LYS 26 OK 18 98 - 18 - 8316=2, 8316/1.8=2...(8) HB3 ARG 25 - HD3 LYS 26 OK 16 90 - 18 - 4.4/6289=4, ~7539=2...(5) HB3 ARG 25 - HD2 LYS 26 OK 16 90 - 18 - 4.4/6289=4, ~7539=2...(5) HG LEU 41 - HG12 ILE 22 OK 16 95 - 17 - 542/3.8=3, 1409/2.9=2...(9) HG3 GLU 56 - HD2 LYS 84 OK 14 98 - 14 - 8316=2, 1.8/8317=2...(7) HG3 GLU 56 - HD3 LYS 84 OK 14 98 - 14 - 8316=2, 8316/1.8=2...(7) HB3 LYS 26 - HG12 ILE 22 OK 10 98 - 10 - ~7497=2, 542/3.8=1, 723=1 HB3 MET 27 - HD3 LYS 26 poor 9 83 - 10 - 4.0/6301=3, 6279/6.0=1...(4) HB3 MET 27 - HD2 LYS 26 poor 9 83 - 10 - 4.0/6301=3, 6279/6.0=1...(4) HG3 GLU 56 - HG12 ILE 22 lone 7 95 - 8 - 8316=1 HB3 ARG 25 - HD2 LYS 84 lone 7 90 - 7 - 4.4/6289=2 HB3 ARG 25 - HD3 LYS 84 lone 7 90 - 7 - 4.4/6289=2 HB3 MET 27 - HG12 ILE 22 lone 6 79 - 8 - 7579/1.8=2, ~7578=1 HG3 GLU 13 - HD2 LYS 84 lone 6 78 - 7 - 7260/3.0=2, 7260/3.0=2, ~7261=1 HG3 GLU 13 - HD3 LYS 84 lone 5 77 - 7 - 7260/3.0=2, 7260/3.0=2, ~7261=1 HG LEU 41 - HD3 LYS 26 lone 4 98 - 4 - HG LEU 41 - HD2 LYS 26 lone 4 98 - 4 - HB2 GLU 72 - HD2 LYS 84 lone 4 100 - 4 - HB2 GLU 72 - HD3 LYS 84 lone 4 100 - 4 - HB3 ARG 65 - HG12 ILE 22 lone 4 94 - 4 - HB3 GLU 40 - HD2 LYS 84 lone 4 96 - 4 - HB3 GLU 40 - HD3 LYS 84 lone 4 96 - 4 - HB3 GLU 40 - HD3 LYS 26 lone 4 97 - 4 - HB3 GLU 40 - HD2 LYS 26 lone 4 97 - 4 - HG2 PRO 43 - HD3 LYS 26 lone 4 95 - 4 - HG2 PRO 43 - HD2 LYS 26 lone 4 94 - 4 - HB3 MET 27 - HD2 LYS 84 lone 4 82 - 4 - 4.0/6301=1 HB3 MET 27 - HD3 LYS 84 lone 4 82 - 4 - 4.0/6301=1 HB3 ARG 65 - HD3 LYS 26 lone 3 97 - 3 - HB3 ARG 65 - HD2 LYS 26 lone 3 97 - 3 - HB3 ARG 65 - HD2 LYS 84 lone 3 97 - 3 - HB3 ARG 65 - HD3 LYS 84 lone 3 97 - 3 - HB2 GLU 72 - HD3 LYS 26 lone 3 100 - 3 - HB2 GLU 72 - HD2 LYS 26 lone 3 100 - 3 - HB3 GLU 40 - HG12 ILE 22 lone 3 93 - 3 - HG LEU 41 - HD2 LYS 84 lone 3 98 - 3 - HG LEU 41 - HD3 LYS 84 lone 3 98 - 3 - HG2 PRO 43 - HG12 ILE 22 lone 3 91 - 3 - HB2 LYS 80 - HG12 ILE 22 lone 3 98 - 3 - HB3 PRO 43 - HD3 LYS 26 lone 2 68 - 3 - HB3 PRO 43 - HD2 LYS 26 lone 2 68 - 3 - HB2 GLU 72 - HG12 ILE 22 lone 2 98 - 2 - HG3 GLU 13 - HD3 LYS 26 lone 2 78 - 2 - HG3 GLU 13 - HD2 LYS 26 lone 2 78 - 2 - HG2 PRO 43 - HD2 LYS 84 lone 2 94 - 2 - HG2 PRO 43 - HD3 LYS 84 lone 2 94 - 2 - HB3 PRO 43 - HG12 ILE 22 lone 1 65 - 2 - HG3 GLU 13 - HG12 ILE 22 lone 1 74 - 1 - HB3 PRO 43 - HD2 LYS 84 lone 1 68 - 1 - HB3 PRO 43 - HD3 LYS 84 lone 1 67 - 1 - Peak 764 from cnoeabs.peaks (1.41, 1.67, 28.90 ppm; 3.16 A): 8 out of 40 assignments used, quality = 1.00: * HG2 LYS 26 + HD3 LYS 26 OK 100 100 - 100 - 3.0=100 HG3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 - 3.0=100 HG3 LYS 26 + HD2 LYS 26 OK 100 100 - 100 - 3.0=100 HG2 LYS 26 + HD2 LYS 26 OK 100 100 - 100 - 3.0=100 HG2 LYS 84 + HD2 LYS 84 OK 68 68 - 100 - 3.0=100 HG3 LYS 84 + HD2 LYS 84 OK 68 68 - 100 - 3.0=100 HG2 LYS 84 + HD3 LYS 84 OK 67 67 - 100 - 3.0=100 HG3 LYS 84 + HD3 LYS 84 OK 67 67 - 100 - 3.0=100 HG3 LYS 26 - HD2 LYS 84 OK 38 100 - 38 - 2.9/722=3, 8998/3.7=2...(13) HG2 LYS 26 - HD2 LYS 84 OK 38 100 - 38 - 2.9/722=3, 8998/3.7=2...(13) HG2 LYS 26 - HD3 LYS 84 OK 38 100 - 38 - 2.9/722=3, 8998/3.7=2...(13) HG3 LYS 26 - HD3 LYS 84 OK 38 100 - 38 - 2.9/722=3, 8998/3.7=2...(13) HG2 LYS 80 - HD3 LYS 26 OK 27 98 - 28 - 720/3.7=3, 709/3.7=3...(9) HG2 LYS 80 - HD2 LYS 26 OK 27 98 - 28 - 720/3.7=3, 709/3.7=3...(9) HG2 LYS 84 - HD3 LYS 26 OK 27 68 - 40 - 2.9/2873=3, 2.9/2862=3...(16) HG3 LYS 84 - HD3 LYS 26 OK 27 68 - 40 - 2.9/2873=3, 2.9/2862=3...(16) HG3 LYS 84 - HD2 LYS 26 OK 27 68 - 40 - 2.9/2872=3, 2.9/2861=3...(16) HG2 LYS 84 - HD2 LYS 26 OK 27 68 - 40 - 2.9/2872=3, 2.9/2861=3...(16) HG2 LYS 80 - HD2 LYS 84 OK 16 98 - 17 - 2663/3.0=2, 2663/3.0=2 HG2 LYS 80 - HD3 LYS 84 OK 16 98 - 17 - 2663/3.0=2, 2663/3.0=2 HG3 LYS 26 - HG12 ILE 22 lone 10 98 - 10 - ~572=1, ~563=1 HG2 LYS 26 - HG12 ILE 22 lone 10 98 - 10 - ~572=1, ~563=1 QB ALA 61 - HD2 LYS 84 lone 7 94 - 8 - 8440/3.7=2, 8998/3.7=1 QB ALA 61 - HD3 LYS 84 lone 7 94 - 8 - 8440/3.7=2, 8998/3.7=1 HG LEU 35 - HD2 LYS 84 lone 7 94 - 7 - ~1111=1, ~1103=1 HG LEU 35 - HD3 LYS 84 lone 7 94 - 7 - ~1111=1, ~1103=1 HG LEU 35 - HG12 ILE 22 lone 5 91 - 6 - ~8983=1, ~8984=1 HG2 LYS 84 - HG12 ILE 22 lone 5 65 - 8 - ~572=1 HG3 LYS 84 - HG12 ILE 22 lone 5 65 - 8 - ~572=1 QB ALA 61 - HD2 LYS 26 lone 5 94 - 5 - QB ALA 61 - HD3 LYS 26 lone 5 95 - 5 - HG LEU 35 - HD3 LYS 26 lone 4 95 - 5 - HG LEU 35 - HD2 LYS 26 lone 4 94 - 5 - QB ALA 61 - HG12 ILE 22 lone 2 91 - 2 - QB ALA 48 - HD2 LYS 84 lone 2 68 - 2 - QB ALA 48 - HD3 LYS 84 lone 1 67 - 2 - HG2 LYS 80 - HG12 ILE 22 lone 1 95 - 1 - QB ALA 48 - HD3 LYS 26 lone 1 68 - 2 - QB ALA 48 - HD2 LYS 26 lone 1 68 - 2 - QB ALA 48 - HG12 ILE 22 lone 1 65 - 1 - Peak 765 from cnoeabs.peaks (1.41, 1.67, 28.90 ppm; 3.16 A): 8 out of 40 assignments used, quality = 1.00: HG2 LYS 26 + HD3 LYS 26 OK 100 100 - 100 - 3.0=100 * HG3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 - 3.0=100 HG3 LYS 26 + HD2 LYS 26 OK 100 100 - 100 - 3.0=100 HG2 LYS 26 + HD2 LYS 26 OK 100 100 - 100 - 3.0=100 HG2 LYS 84 + HD2 LYS 84 OK 68 68 - 100 - 3.0=100 HG3 LYS 84 + HD2 LYS 84 OK 68 68 - 100 - 3.0=100 HG2 LYS 84 + HD3 LYS 84 OK 67 67 - 100 - 3.0=100 HG3 LYS 84 + HD3 LYS 84 OK 67 67 - 100 - 3.0=100 HG3 LYS 26 - HD2 LYS 84 OK 38 100 - 38 - 2.9/722=3, 8998/3.7=2...(13) HG2 LYS 26 - HD2 LYS 84 OK 38 100 - 38 - 2.9/722=3, 8998/3.7=2...(13) HG2 LYS 26 - HD3 LYS 84 OK 38 100 - 38 - 2.9/722=3, 8998/3.7=2...(13) HG3 LYS 26 - HD3 LYS 84 OK 38 100 - 38 - 2.9/722=3, 8998/3.7=2...(13) HG2 LYS 80 - HD3 LYS 26 OK 27 98 - 28 - 720/3.7=3, 709/3.7=3...(9) HG2 LYS 80 - HD2 LYS 26 OK 27 98 - 28 - 720/3.7=3, 709/3.7=3...(9) HG2 LYS 84 - HD3 LYS 26 OK 27 68 - 40 - 2.9/2873=3, 2.9/2862=3...(16) HG3 LYS 84 - HD3 LYS 26 OK 27 68 - 40 - 2.9/2873=3, 2.9/2862=3...(16) HG3 LYS 84 - HD2 LYS 26 OK 27 68 - 40 - 2.9/2872=3, 2.9/2861=3...(16) HG2 LYS 84 - HD2 LYS 26 OK 27 68 - 40 - 2.9/2872=3, 2.9/2861=3...(16) HG2 LYS 80 - HD2 LYS 84 OK 16 98 - 17 - 2663/3.0=2, 2663/3.0=2 HG2 LYS 80 - HD3 LYS 84 OK 16 98 - 17 - 2663/3.0=2, 2663/3.0=2 HG3 LYS 26 - HG12 ILE 22 lone 10 98 - 10 - ~572=1, ~563=1 HG2 LYS 26 - HG12 ILE 22 lone 10 98 - 10 - ~572=1, ~563=1 QB ALA 61 - HD2 LYS 84 lone 7 94 - 8 - 8440/3.7=2, 8998/3.7=1 QB ALA 61 - HD3 LYS 84 lone 7 94 - 8 - 8440/3.7=2, 8998/3.7=1 HG LEU 35 - HD2 LYS 84 lone 7 94 - 7 - ~1111=1, ~1103=1 HG LEU 35 - HD3 LYS 84 lone 7 94 - 7 - ~1111=1, ~1103=1 HG LEU 35 - HG12 ILE 22 lone 5 91 - 6 - ~8983=1, ~8984=1 HG2 LYS 84 - HG12 ILE 22 lone 5 65 - 8 - ~572=1 HG3 LYS 84 - HG12 ILE 22 lone 5 65 - 8 - ~572=1 QB ALA 61 - HD2 LYS 26 lone 5 94 - 5 - QB ALA 61 - HD3 LYS 26 lone 5 95 - 5 - HG LEU 35 - HD3 LYS 26 lone 4 95 - 5 - HG LEU 35 - HD2 LYS 26 lone 4 94 - 5 - QB ALA 61 - HG12 ILE 22 lone 2 91 - 2 - QB ALA 48 - HD2 LYS 84 lone 2 68 - 2 - QB ALA 48 - HD3 LYS 84 lone 1 67 - 2 - HG2 LYS 80 - HG12 ILE 22 lone 1 95 - 1 - QB ALA 48 - HD3 LYS 26 lone 1 68 - 2 - QB ALA 48 - HD2 LYS 26 lone 1 68 - 2 - QB ALA 48 - HG12 ILE 22 lone 1 65 - 1 - Peak 766 from cnoeabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 HD2 LYS 26 + HD2 LYS 26 OK 100 100 - 100 HD2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 HD3 LYS 84 + HD3 LYS 84 OK 99 99 - 100 HG12 ILE 22 + HG12 ILE 22 OK 97 97 - 100 Reference assignment not found: HD2 LYS 26 - HD3 LYS 26 Peak 767 from cnoeabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 HD2 LYS 26 + HD2 LYS 26 OK 100 100 - 100 HD2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 HD3 LYS 84 + HD3 LYS 84 OK 100 100 - 100 HG12 ILE 22 + HG12 ILE 22 OK 97 97 - 100 Peak 768 from cnoeabs.peaks (2.98, 1.67, 28.90 ppm; 3.06 A): 8 out of 30 assignments used, quality = 1.00: * HE2 LYS 26 + HD3 LYS 26 OK 100 100 - 100 - 3.0=100 HE2 LYS 26 + HD2 LYS 26 OK 100 100 - 100 - 3.0=100 HE3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 - 3.0=100 HE3 LYS 26 + HD2 LYS 26 OK 100 100 - 100 - 3.0=100 HE2 LYS 84 + HD2 LYS 84 OK 99 99 - 100 - 3.0=100 HE2 LYS 84 + HD3 LYS 84 OK 99 99 - 100 - 3.0=100 HE3 LYS 84 + HD2 LYS 84 OK 98 98 - 100 - 3.0=100 HE3 LYS 84 + HD3 LYS 84 OK 98 98 - 100 - 3.0=100 HE2 LYS 84 - HD3 LYS 26 OK 22 100 - 22 - 4.8/2862=1, 4.8/2873=1 HE2 LYS 84 - HD2 LYS 26 OK 22 100 - 22 - 4.8/2861=1, 4.8/2872=1 HE3 LYS 84 - HD3 LYS 26 OK 21 99 - 22 - 4.8/2862=1, 4.8/2873=1 HE3 LYS 84 - HD2 LYS 26 OK 21 99 - 22 - 4.8/2861=1, 4.8/2872=1 HE2 LYS 26 - HD2 LYS 84 OK 18 100 - 18 - 5.0/723=1 HE2 LYS 26 - HD3 LYS 84 OK 18 100 - 18 - 5.0/723=1 HE3 LYS 26 - HD2 LYS 84 OK 18 100 - 18 - 5.0/723=1 HE3 LYS 26 - HD3 LYS 84 OK 17 100 - 18 - 5.0/723=1 HB2 ASN 34 - HD2 LYS 84 OK 16 100 - 16 - 7767/1.8=2, 7767=2...(7) HB2 ASN 34 - HD3 LYS 84 OK 16 100 - 16 - 7767/1.8=2, 7767=2...(7) HB2 ASN 34 - HD3 LYS 26 OK 13 100 - 13 - 7767/1.8=2, 7767=1...(6) HB2 ASN 34 - HD2 LYS 26 OK 13 100 - 13 - 7767/1.8=2, 7767=1...(6) HD2 ARG 16 - HD2 LYS 84 poor 10 70 - 14 - 3.0/7296=2, ~248=2, ~7296=1 HD2 ARG 16 - HD3 LYS 84 poor 10 70 - 14 - 3.0/7296=2, ~248=2, ~7296=1 HE2 LYS 26 - HG12 ILE 22 lone 8 98 - 8 - ~572=1 HE3 LYS 26 - HG12 ILE 22 lone 8 98 - 8 - ~572=1 HE2 LYS 84 - HG12 ILE 22 lone 7 98 - 7 - ~572=1 HE3 LYS 84 - HG12 ILE 22 lone 7 96 - 7 - ~572=1 HD2 ARG 16 - HG12 ILE 22 lone 4 67 - 7 - ~7498=1 HD2 ARG 16 - HD3 LYS 26 lone 3 71 - 4 - HD2 ARG 16 - HD2 LYS 26 lone 3 71 - 4 - HB2 ASN 34 - HG12 ILE 22 lone 2 98 - 2 - Peak 769 from cnoeabs.peaks (2.98, 1.67, 28.90 ppm; 3.06 A): 8 out of 40 assignments used, quality = 1.00: * HE3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 - 3.0=100 HE3 LYS 26 + HD2 LYS 26 OK 100 100 - 100 - 3.0=100 HE2 LYS 26 + HD3 LYS 26 OK 100 100 - 100 - 3.0=100 HE2 LYS 26 + HD2 LYS 26 OK 100 100 - 100 - 3.0=100 HE2 LYS 84 + HD2 LYS 84 OK 98 98 - 100 - 3.0=100 HE2 LYS 84 + HD3 LYS 84 OK 98 98 - 100 - 3.0=100 HE3 LYS 84 + HD2 LYS 84 OK 95 95 - 100 - 3.0=100 HE3 LYS 84 + HD3 LYS 84 OK 95 95 - 100 - 3.0=100 HE2 LYS 84 - HD3 LYS 26 OK 21 98 - 22 - 4.8/2862=1, 4.8/2873=1 HE2 LYS 84 - HD2 LYS 26 OK 21 98 - 22 - 4.8/2861=1, 4.8/2872=1 HE3 LYS 84 - HD3 LYS 26 OK 21 96 - 22 - 4.8/2862=1, 4.8/2873=1 HE3 LYS 84 - HD2 LYS 26 OK 21 96 - 22 - 4.8/2861=1, 4.8/2872=1 HE3 LYS 26 - HD2 LYS 84 OK 17 100 - 18 - 5.0/723=1 HE3 LYS 26 - HD3 LYS 84 OK 17 100 - 18 - 5.0/723=1 HE2 LYS 26 - HD2 LYS 84 OK 17 100 - 18 - 5.0/723=1 HE2 LYS 26 - HD3 LYS 84 OK 17 100 - 18 - 5.0/723=1 HB2 ASN 34 - HD2 LYS 84 OK 15 99 - 16 - 7767/1.8=2, 7767=2...(7) HB2 ASN 34 - HD3 LYS 84 OK 15 99 - 16 - 7767/1.8=2, 7767=2...(7) HB2 ASN 34 - HD3 LYS 26 OK 13 99 - 13 - 7767/1.8=2, 7767=1...(6) HB2 ASN 34 - HD2 LYS 26 OK 13 99 - 13 - 7767/1.8=2, 7767=1...(6) HD2 ARG 16 - HD2 LYS 84 poor 8 60 - 14 - 3.0/7296=2, ~248=2, ~7296=1 HD2 ARG 16 - HD3 LYS 84 poor 8 59 - 14 - 3.0/7296=2, ~248=2, ~7296=1 HE3 LYS 26 - HG12 ILE 22 lone 8 98 - 8 - ~572=1 HE2 LYS 26 - HG12 ILE 22 lone 8 98 - 8 - ~572=1 HE2 LYS 84 - HG12 ILE 22 lone 7 95 - 7 - ~572=1 HE3 LYS 84 - HG12 ILE 22 lone 7 92 - 7 - ~572=1 HD2 ARG 16 - HG12 ILE 22 lone 4 57 - 6 - ~7498=1 HD2 ARG 16 - HD3 LYS 26 lone 3 60 - 4 - HD2 ARG 16 - HD2 LYS 26 lone 3 60 - 4 - HB2 TYR 60 - HD3 LYS 26 lone 2 57 - 4 - HB2 TYR 60 - HD2 LYS 26 lone 2 57 - 4 - HB2 ASN 34 - HG12 ILE 22 lone 2 97 - 2 - HB2 TYR 60 - HG12 ILE 22 lone 2 54 - 3 - HB2 TYR 60 - HD2 LYS 84 lone 1 57 - 1 - HB2 TYR 60 - HD3 LYS 84 lone 1 57 - 1 - HB3 ASN 12 - HD3 LYS 26 lone 0 60 - 1 - HB3 ASN 12 - HD2 LYS 26 lone 0 60 - 1 - HB3 ASN 12 - HD2 LYS 84 lone 0 60 - 0 - HB3 ASN 12 - HD3 LYS 84 lone 0 59 - 0 - HB3 ASN 12 - HG12 ILE 22 lone 0 57 - 0 - Peak 772 from cnoeabs.peaks (4.47, 2.98, 41.80 ppm; 5.90 A): 4 out of 12 assignments used, quality = 1.00: * HA LYS 26 + HE2 LYS 26 OK 100 100 - 100 - 5.9=98, 697/3.8=15...(29) HA LYS 26 + HE3 LYS 26 OK 99 100 - 100 - 5.9=98, 696/3.8=15...(29) HA LYS 26 + HE2 LYS 84 OK 58 100 - 59 - 3.0/724=7, 699/3.0=6...(24) HA LYS 26 + HE3 LYS 84 OK 58 99 - 59 - 3.0/724=7, 699/3.0=6...(24) HA HIS 23 - HE2 LYS 26 OK 29 89 - 33 - 593/5.0=10, 6273/7.0=6...(9) HA HIS 23 - HE3 LYS 26 OK 29 88 - 33 - 593/5.0=10, 6273/7.0=6...(9) HA ALA 45 - HE2 LYS 26 OK 23 87 - 26 - 705/5.0=5, 717/5.0=4...(9) HA ALA 45 - HE3 LYS 26 OK 23 86 - 26 - ~8064=5, 705/5.0=5...(9) HA ALA 45 - HE2 LYS 84 lone 8 86 - 10 - ~8064=3, 2.1/8064=2 HA ALA 45 - HE3 LYS 84 lone 8 83 - 10 - 2.1/8064=3, ~8064=3 HA HIS 23 - HE2 LYS 84 lone 8 87 - 9 - ~6228=2, ~567=1 HA HIS 23 - HE3 LYS 84 lone 8 85 - 9 - ~6228=2, ~567=1 Peak 773 from cnoeabs.peaks (1.69, 2.98, 41.80 ppm; 2.92 A): 8 out of 56 assignments used, quality = 1.00: HD2 LYS 26 + HE2 LYS 26 OK 77 81 - 95 - 3.0=95, 3.0/787=2...(5) HD2 LYS 26 + HE3 LYS 26 OK 76 80 - 95 - 3.0=95, 3.0/787=2...(5) HD3 LYS 26 + HE2 LYS 26 OK 75 78 - 95 - 3.0=95, 3.0/787=2...(5) HD3 LYS 26 + HE3 LYS 26 OK 74 77 - 95 - 3.0=95, 3.0/787=2...(5) HD2 LYS 84 + HE2 LYS 84 OK 66 70 - 95 - 3.0=94, 3.0/2926=2...(9) HD2 LYS 84 + HE3 LYS 84 OK 64 68 - 95 - 3.0=94, 3.0/2925=2...(9) HD3 LYS 84 + HE2 LYS 84 OK 63 67 - 95 - 3.0=94, 3.0/2926=2...(9) HD3 LYS 84 + HE3 LYS 84 OK 62 65 - 95 - 3.0=94, 3.0/2925=2...(9) ! HB2 LYS 26 - HE2 LYS 26 OK 45 100 - 45 - 5.0=19, ~723=2, ~722=2...(20) HB2 LYS 26 - HE3 LYS 26 OK 45 100 - 45 - 5.0=19, ~723=2, ~722=2...(20) HB2 LYS 26 - HE2 LYS 84 OK 24 100 - 24 - 1.8/724=2, 708/3.6=1...(6) HB2 LYS 26 - HE3 LYS 84 OK 24 99 - 24 - 1.8/724=2, 709/3.6=1...(6) HD3 LYS 80 - HE2 LYS 26 OK 16 97 - 16 - 2695/3.8=3, 2695/3.8=3 HD3 LYS 80 - HE3 LYS 26 OK 15 97 - 16 - 2695/3.8=3, 2695/3.8=3 HD2 LYS 26 - HE2 LYS 84 OK 13 79 - 17 - 3.7/724=1 HD2 LYS 26 - HE3 LYS 84 OK 13 77 - 17 - 3.7/724=1 HD3 LYS 26 - HE2 LYS 84 OK 13 77 - 17 - 3.7/724=1 HD3 LYS 26 - HE3 LYS 84 OK 13 75 - 17 - 3.7/724=1 HD2 LYS 84 - HE2 LYS 26 OK 10 71 - 14 - HD2 LYS 84 - HE3 LYS 26 OK 10 70 - 15 - HD3 LYS 84 - HE2 LYS 26 poor 10 68 - 14 - HD3 LYS 84 - HE3 LYS 26 poor 10 67 - 15 - HD3 LYS 80 - HE2 LYS 84 lone 9 96 - 9 - 2696/3.6=2, 2696/3.6=2 HD3 LYS 80 - HE3 LYS 84 lone 9 95 - 9 - 2696/3.6=2, 2696/3.6=2 HG12 ILE 22 - HE2 LYS 26 lone 4 63 - 7 - HB2 LYS 37 - HE2 LYS 84 lone 4 79 - 5 - HB2 LYS 37 - HE2 LYS 26 lone 4 81 - 5 - HG12 ILE 22 - HE3 LYS 26 lone 4 62 - 7 - HB2 LYS 37 - HE3 LYS 26 lone 4 80 - 5 - HB2 LYS 37 - HE3 LYS 84 lone 4 77 - 5 - HB3 LYS 37 - HE2 LYS 84 lone 4 72 - 5 - HG12 ILE 22 - HE2 LYS 84 lone 4 62 - 6 - HB3 LYS 37 - HE2 LYS 26 lone 4 73 - 5 - HB3 LYS 37 - HE3 LYS 26 lone 4 73 - 5 - HB2 MET 42 - HE2 LYS 84 lone 4 72 - 5 - HG12 ILE 22 - HE3 LYS 84 lone 4 60 - 6 - HB3 LYS 37 - HE3 LYS 84 lone 4 70 - 5 - HB2 MET 42 - HE3 LYS 84 lone 4 70 - 5 - QB ALA 77 - HE2 LYS 26 lone 2 81 - 2 - QB ALA 77 - HE3 LYS 26 lone 2 80 - 2 - QB ALA 77 - HE2 LYS 84 lone 1 79 - 2 - QB ALA 77 - HE3 LYS 84 lone 1 77 - 2 - HG2 ARG 31 - HE2 LYS 84 lone 1 86 - 1 - HG2 ARG 31 - HE3 LYS 84 lone 1 83 - 1 - HG3 ARG 63 - HE3 LYS 26 lone 1 99 - 1 - HG3 ARG 63 - HE2 LYS 26 lone 1 99 - 1 - HB2 MET 42 - HE3 LYS 26 lone 1 73 - 1 - HB2 MET 42 - HE2 LYS 26 lone 1 73 - 1 - HG2 ARG 31 - HE2 LYS 26 lone 1 87 - 1 - HG2 ARG 31 - HE3 LYS 26 lone 1 86 - 1 - HB2 MET 76 - HE2 LYS 26 lone 1 65 - 1 - HB2 MET 76 - HE3 LYS 26 lone 1 65 - 1 - HG3 ARG 63 - HE2 LYS 84 lone 1 98 - 1 - HG3 ARG 63 - HE3 LYS 84 lone 1 97 - 1 - HB2 MET 76 - HE2 LYS 84 lone 1 64 - 1 - HB2 MET 76 - HE3 LYS 84 lone 1 62 - 1 - Peak 774 from cnoeabs.peaks (2.05, 2.98, 41.80 ppm; 4.84 A): 4 out of 48 assignments used, quality = 1.00: * HB3 LYS 26 + HE2 LYS 26 OK 96 100 - 96 - 5.0=88, 723/3.0=11...(37) HB3 LYS 26 + HE3 LYS 26 OK 96 100 - 96 - 5.0=88, 723/3.0=11...(37) HB3 LYS 26 + HE2 LYS 84 OK 59 100 - 59 - 724=5, 724/1.8=5...(27) HB3 LYS 26 + HE3 LYS 84 OK 58 99 - 59 - 724=5, 724/1.8=5...(27) HB2 LYS 80 - HE2 LYS 26 OK 42 100 - 43 - 2639/3.8=8, 2639/3.8=8...(7) HB2 LYS 80 - HE3 LYS 26 OK 42 100 - 43 - 2639/3.8=8, 2639/3.8=8...(7) HB2 LYS 80 - HE2 LYS 84 OK 24 100 - 24 - 2640/3.6=5, 2640/3.6=5...(4) HB2 LYS 80 - HE3 LYS 84 OK 24 99 - 24 - 2640/3.6=5, 2640/3.6=5...(4) HG3 GLU 56 - HE2 LYS 26 OK 15 98 - 15 - 8316/3.0=3, 8316/3.0=3...(7) HG3 GLU 56 - HE3 LYS 26 OK 15 98 - 15 - 8316/3.0=3, 8316/3.0=3...(7) HB3 ARG 25 - HE2 LYS 26 OK 14 90 - 15 - 6279/7.0=4, 695/5.9=2...(5) HB3 ARG 25 - HE3 LYS 26 OK 13 90 - 15 - 6279/7.0=4, 695/5.9=2...(5) HG3 GLU 56 - HE2 LYS 84 OK 11 97 - 12 - 8316/3.0=2, 8316/3.0=2...(4) HG3 GLU 56 - HE3 LYS 84 OK 11 96 - 12 - 8316/3.0=2, 8316/3.0=2...(4) HB3 MET 27 - HE2 LYS 26 lone 8 83 - 9 - 6279/7.0=2, 695/5.9=2, 707/5.0=1 HB3 MET 27 - HE3 LYS 26 lone 8 82 - 9 - 6279/7.0=2, 695/5.9=2, 707/5.0=1 HG3 GLU 13 - HE2 LYS 84 lone 6 77 - 7 - 7260/3.6=3, 7260/3.6=3 HG3 GLU 13 - HE3 LYS 84 lone 6 75 - 7 - 7260/3.6=3, 7260/3.6=3 HB2 GLU 72 - HE2 LYS 84 lone 4 100 - 4 - HB2 GLU 72 - HE3 LYS 84 lone 4 99 - 4 - HG2 PRO 43 - HE2 LYS 26 lone 4 95 - 5 - HG2 PRO 43 - HE3 LYS 26 lone 4 94 - 5 - HB3 ARG 25 - HE2 LYS 84 lone 4 89 - 5 - HG LEU 41 - HE2 LYS 26 lone 4 98 - 4 - HG LEU 41 - HE3 LYS 26 lone 4 98 - 4 - HB3 ARG 25 - HE3 LYS 84 lone 4 87 - 5 - HB3 GLU 40 - HE2 LYS 26 lone 4 97 - 4 - HB3 GLU 40 - HE3 LYS 26 lone 4 96 - 4 - HB3 ARG 65 - HE2 LYS 84 lone 4 96 - 4 - 2165/7.0=1 HB2 GLU 72 - HE2 LYS 26 lone 4 100 - 4 - HB2 GLU 72 - HE3 LYS 26 lone 4 100 - 4 - HB3 ARG 65 - HE2 LYS 26 lone 4 97 - 4 - HB3 ARG 65 - HE3 LYS 84 lone 4 95 - 4 - 2165/7.0=1 HB3 ARG 65 - HE3 LYS 26 lone 4 97 - 4 - HG LEU 41 - HE2 LYS 84 lone 3 97 - 3 - HB3 GLU 40 - HE2 LYS 84 lone 3 96 - 3 - HG LEU 41 - HE3 LYS 84 lone 3 96 - 3 - HB3 GLU 40 - HE3 LYS 84 lone 3 94 - 3 - HB3 MET 27 - HE2 LYS 84 lone 3 81 - 3 - HB3 MET 27 - HE3 LYS 84 lone 3 79 - 3 - HB3 PRO 43 - HE2 LYS 26 lone 3 68 - 4 - HB3 PRO 43 - HE3 LYS 26 lone 3 67 - 4 - HG3 GLU 13 - HE3 LYS 26 lone 3 77 - 3 - HG3 GLU 13 - HE2 LYS 26 lone 3 78 - 3 - HG2 PRO 43 - HE2 LYS 84 lone 2 93 - 2 - HG2 PRO 43 - HE3 LYS 84 lone 2 91 - 2 - HB3 PRO 43 - HE2 LYS 84 lone 1 67 - 2 - HB3 PRO 43 - HE3 LYS 84 lone 1 65 - 2 - Peak 775 from cnoeabs.peaks (1.41, 2.98, 41.80 ppm; 3.35 A): 8 out of 32 assignments used, quality = 1.00: HG3 LYS 26 + HE2 LYS 26 OK 78 100 - 78 - 3.8=67, 697/5.9=3...(24) * HG2 LYS 26 + HE2 LYS 26 OK 78 100 - 78 - 3.8=67, 697/5.9=3...(24) HG3 LYS 26 + HE3 LYS 26 OK 78 100 - 78 - 3.8=67, 697/5.9=3...(24) HG2 LYS 26 + HE3 LYS 26 OK 78 100 - 78 - 3.8=67, 697/5.9=3...(24) HG2 LYS 84 + HE2 LYS 84 OK 59 67 - 88 - 3.6=83, 3.0/778=3...(22) HG3 LYS 84 + HE2 LYS 84 OK 59 67 - 88 - 3.6=83, 3.0/778=3...(22) HG2 LYS 84 + HE3 LYS 84 OK 57 65 - 88 - 3.6=83, 3.0/778=3...(22) HG3 LYS 84 + HE3 LYS 84 OK 57 65 - 88 - 3.6=83, 3.0/778=3...(22) HG2 LYS 26 - HE2 LYS 84 OK 34 100 - 34 - 2.9/724=2, 8998/4.8=2...(11) HG3 LYS 26 - HE2 LYS 84 OK 34 100 - 34 - 2.9/724=2, 8998/4.8=2...(11) HG2 LYS 26 - HE3 LYS 84 OK 33 99 - 34 - 2.9/724=2, 8998/4.8=2...(11) HG3 LYS 26 - HE3 LYS 84 OK 33 99 - 34 - 2.9/724=2, 8998/4.8=2...(11) HG2 LYS 84 - HE2 LYS 26 OK 20 68 - 30 - 1.8/2885=1, 2.9/2923=1...(7) HG3 LYS 84 - HE2 LYS 26 OK 20 68 - 30 - 1.8/2885=1, 2.9/2923=1...(7) HG2 LYS 84 - HE3 LYS 26 OK 20 67 - 30 - 1.8/2896=1, 2.9/2923=1...(7) HG3 LYS 84 - HE3 LYS 26 OK 20 67 - 30 - 1.8/2896=1, 2.9/2923=1...(7) HG2 LYS 80 - HE2 LYS 26 OK 15 98 - 16 - 721/5.0=2, 709/5.0=2, 696/5.9=1 HG2 LYS 80 - HE3 LYS 26 OK 15 98 - 16 - 720/5.0=2, 709/5.0=2, 696/5.9=1 HG2 LYS 80 - HE2 LYS 84 OK 11 97 - 11 - 2663/3.6=1, 2663/3.6=1 HG2 LYS 80 - HE3 LYS 84 OK 11 96 - 11 - 2663/3.6=1, 2663/3.6=1 QB ALA 61 - HE2 LYS 84 lone 6 93 - 6 - 8440/4.8=1, 8998/4.8=1 QB ALA 61 - HE3 LYS 84 lone 6 91 - 6 - 8440/4.8=1, 8998/4.8=1 HG LEU 35 - HE2 LYS 84 lone 3 93 - 4 - HG LEU 35 - HE3 LYS 84 lone 3 91 - 4 - QB ALA 61 - HE2 LYS 26 lone 3 95 - 3 - QB ALA 61 - HE3 LYS 26 lone 3 94 - 3 - HG LEU 35 - HE2 LYS 26 lone 2 95 - 2 - HG LEU 35 - HE3 LYS 26 lone 2 94 - 2 - QB ALA 48 - HE2 LYS 84 lone 1 67 - 2 - QB ALA 48 - HE3 LYS 84 lone 1 65 - 2 - QB ALA 48 - HE2 LYS 26 lone 1 68 - 1 - QB ALA 48 - HE3 LYS 26 lone 1 67 - 1 - Peak 776 from cnoeabs.peaks (1.41, 2.98, 41.80 ppm; 3.35 A): 8 out of 32 assignments used, quality = 1.00: * HG3 LYS 26 + HE2 LYS 26 OK 78 100 - 78 - 3.8=67, 697/5.9=3...(24) HG2 LYS 26 + HE2 LYS 26 OK 78 100 - 78 - 3.8=67, 697/5.9=3...(24) HG3 LYS 26 + HE3 LYS 26 OK 78 100 - 78 - 3.8=67, 697/5.9=3...(24) HG2 LYS 26 + HE3 LYS 26 OK 78 100 - 78 - 3.8=67, 697/5.9=3...(24) HG2 LYS 84 + HE2 LYS 84 OK 59 67 - 88 - 3.6=83, 3.0/778=3...(22) HG3 LYS 84 + HE2 LYS 84 OK 59 67 - 88 - 3.6=83, 3.0/778=3...(22) HG2 LYS 84 + HE3 LYS 84 OK 57 65 - 88 - 3.6=83, 3.0/778=3...(22) HG3 LYS 84 + HE3 LYS 84 OK 57 65 - 88 - 3.6=83, 3.0/778=3...(22) HG2 LYS 26 - HE2 LYS 84 OK 34 100 - 34 - 2.9/724=2, 8998/4.8=2...(11) HG3 LYS 26 - HE2 LYS 84 OK 34 100 - 34 - 2.9/724=2, 8998/4.8=2...(11) HG2 LYS 26 - HE3 LYS 84 OK 33 99 - 34 - 2.9/724=2, 8998/4.8=2...(11) HG3 LYS 26 - HE3 LYS 84 OK 33 99 - 34 - 2.9/724=2, 8998/4.8=2...(11) HG2 LYS 84 - HE2 LYS 26 OK 20 68 - 30 - 1.8/2885=1, 2.9/2923=1...(7) HG3 LYS 84 - HE2 LYS 26 OK 20 68 - 30 - 1.8/2885=1, 2.9/2923=1...(7) HG2 LYS 84 - HE3 LYS 26 OK 20 67 - 30 - 1.8/2896=1, 2.9/2923=1...(7) HG3 LYS 84 - HE3 LYS 26 OK 20 67 - 30 - 1.8/2896=1, 2.9/2923=1...(7) HG2 LYS 80 - HE2 LYS 26 OK 15 98 - 16 - 721/5.0=2, 709/5.0=2, 696/5.9=1 HG2 LYS 80 - HE3 LYS 26 OK 15 98 - 16 - 720/5.0=2, 709/5.0=2, 696/5.9=1 HG2 LYS 80 - HE2 LYS 84 OK 11 97 - 11 - 2663/3.6=1, 2663/3.6=1 HG2 LYS 80 - HE3 LYS 84 OK 11 96 - 11 - 2663/3.6=1, 2663/3.6=1 QB ALA 61 - HE2 LYS 84 lone 6 93 - 6 - 8440/4.8=1, 8998/4.8=1 QB ALA 61 - HE3 LYS 84 lone 6 91 - 6 - 8440/4.8=1, 8998/4.8=1 HG LEU 35 - HE2 LYS 84 lone 3 93 - 4 - HG LEU 35 - HE3 LYS 84 lone 3 91 - 4 - QB ALA 61 - HE2 LYS 26 lone 3 95 - 3 - QB ALA 61 - HE3 LYS 26 lone 3 94 - 3 - HG LEU 35 - HE2 LYS 26 lone 2 95 - 2 - HG LEU 35 - HE3 LYS 26 lone 2 94 - 2 - QB ALA 48 - HE2 LYS 84 lone 1 67 - 2 - QB ALA 48 - HE3 LYS 84 lone 1 65 - 2 - QB ALA 48 - HE2 LYS 26 lone 1 68 - 1 - QB ALA 48 - HE3 LYS 26 lone 1 67 - 1 - Peak 777 from cnoeabs.peaks (1.67, 2.98, 41.80 ppm; 2.92 A): 8 out of 40 assignments used, quality = 1.00: * HD2 LYS 26 + HE2 LYS 26 OK 96 100 - 96 - 3.0=95, 723/5.0=2...(5) HD3 LYS 26 + HE2 LYS 26 OK 96 100 - 96 - 3.0=95, 723/5.0=2...(5) HD2 LYS 26 + HE3 LYS 26 OK 95 100 - 96 - 3.0=95, 723/5.0=2...(5) HD3 LYS 26 + HE3 LYS 26 OK 95 100 - 96 - 3.0=95, 723/5.0=2...(5) HD2 LYS 84 + HE2 LYS 84 OK 94 99 - 95 - 3.0=94, 2872/4.8=2...(9) HD3 LYS 84 + HE2 LYS 84 OK 94 99 - 95 - 3.0=94, 2872/4.8=2...(9) HD2 LYS 84 + HE3 LYS 84 OK 93 98 - 95 - 3.0=94, 2872/4.8=2...(9) HD3 LYS 84 + HE3 LYS 84 OK 93 98 - 95 - 3.0=94, 2872/4.8=2...(9) HB2 LYS 26 - HE2 LYS 26 OK 36 81 - 45 - 5.0=19, ~723=2, ~722=2...(20) HB2 LYS 26 - HE3 LYS 26 OK 36 80 - 45 - 5.0=19, ~723=2, ~722=2...(20) HB2 LYS 26 - HE2 LYS 84 OK 19 79 - 25 - 1.8/724=2, ~724=1...(4) HB2 LYS 26 - HE3 LYS 84 OK 19 77 - 25 - 1.8/724=2, ~724=1...(4) HD3 LYS 26 - HE2 LYS 84 OK 19 100 - 19 - 2861/4.8=1, 2872/4.8=1 HD2 LYS 26 - HE2 LYS 84 OK 19 100 - 19 - 2861/4.8=1, 2872/4.8=1 HD2 LYS 26 - HE3 LYS 84 OK 19 99 - 19 - 2861/4.8=1, 2872/4.8=1 HD3 LYS 26 - HE3 LYS 84 OK 19 99 - 19 - 2861/4.8=1, 2872/4.8=1 HD2 LYS 84 - HE2 LYS 26 OK 15 100 - 16 - HD2 LYS 84 - HE3 LYS 26 OK 15 100 - 16 - HD3 LYS 84 - HE2 LYS 26 OK 15 100 - 16 - HD3 LYS 84 - HE3 LYS 26 OK 15 99 - 16 - HG12 ILE 22 - HE2 LYS 26 lone 7 99 - 7 - HG12 ILE 22 - HE3 LYS 26 lone 7 99 - 7 - HG12 ILE 22 - HE2 LYS 84 lone 6 98 - 7 - HG12 ILE 22 - HE3 LYS 84 lone 6 97 - 7 - HB3 LYS 37 - HE2 LYS 84 lone 6 99 - 6 - HB2 LYS 37 - HE2 LYS 84 lone 6 100 - 6 - HB3 LYS 37 - HE3 LYS 84 lone 6 98 - 6 - HB2 LYS 37 - HE3 LYS 84 lone 6 99 - 6 - HB3 LYS 37 - HE2 LYS 26 lone 6 100 - 6 - HB3 LYS 37 - HE3 LYS 26 lone 6 100 - 6 - HB2 LYS 37 - HE3 LYS 26 lone 6 100 - 6 - HB2 LYS 37 - HE2 LYS 26 lone 6 100 - 6 - QB ALA 77 - HE2 LYS 84 lone 3 100 - 3 - QB ALA 77 - HE3 LYS 84 lone 3 99 - 3 - QB ALA 77 - HE3 LYS 26 lone 3 100 - 3 - QB ALA 77 - HE2 LYS 26 lone 3 100 - 3 - HG3 ARG 63 - HE2 LYS 26 lone 1 63 - 1 - HG3 ARG 63 - HE3 LYS 26 lone 0 62 - 1 - HG3 ARG 63 - HE2 LYS 84 lone 0 62 - 0 - HG3 ARG 63 - HE3 LYS 84 lone 0 60 - 0 - Peak 778 from cnoeabs.peaks (1.67, 2.98, 41.80 ppm; 2.90 A): 8 out of 40 assignments used, quality = 1.00: * HD3 LYS 26 + HE2 LYS 26 OK 94 100 - 94 - 3.0=93, 723/5.0=2...(5) HD2 LYS 26 + HE2 LYS 26 OK 94 100 - 94 - 3.0=93, 723/5.0=2...(5) HD3 LYS 26 + HE3 LYS 26 OK 94 100 - 94 - 3.0=93, 723/5.0=2...(5) HD2 LYS 26 + HE3 LYS 26 OK 94 100 - 94 - 3.0=93, 723/5.0=2...(5) HD2 LYS 84 + HE2 LYS 84 OK 93 99 - 94 - 3.0=92, 2873/4.8=2...(9) HD3 LYS 84 + HE2 LYS 84 OK 93 99 - 94 - 3.0=92, 2873/4.8=2...(9) HD2 LYS 84 + HE3 LYS 84 OK 92 98 - 94 - 3.0=92, 2873/4.8=2...(9) HD3 LYS 84 + HE3 LYS 84 OK 92 98 - 94 - 3.0=92, 2873/4.8=2...(9) HB2 LYS 26 - HE2 LYS 26 OK 34 78 - 44 - 5.0=19, ~723=2, ~722=2...(19) HB2 LYS 26 - HE3 LYS 26 OK 34 77 - 44 - 5.0=19, ~723=2, ~722=2...(19) HD3 LYS 26 - HE2 LYS 84 OK 19 100 - 19 - 2861/4.8=1, 2872/4.8=1 HD2 LYS 26 - HE2 LYS 84 OK 19 100 - 19 - 2861/4.8=1, 2872/4.8=1 HB2 LYS 26 - HE2 LYS 84 OK 19 77 - 24 - 1.8/724=2, ~724=1, ~723=1 HD3 LYS 26 - HE3 LYS 84 OK 18 99 - 19 - 2861/4.8=1, 2872/4.8=1 HD2 LYS 26 - HE3 LYS 84 OK 18 99 - 19 - 2861/4.8=1, 2872/4.8=1 HB2 LYS 26 - HE3 LYS 84 OK 18 75 - 24 - 1.8/724=2, ~724=1...(4) HD2 LYS 84 - HE2 LYS 26 OK 15 100 - 15 - HD2 LYS 84 - HE3 LYS 26 OK 15 100 - 15 - HD3 LYS 84 - HE2 LYS 26 OK 15 100 - 15 - HD3 LYS 84 - HE3 LYS 26 OK 15 100 - 15 - HG12 ILE 22 - HE2 LYS 26 lone 7 99 - 7 - HG12 ILE 22 - HE3 LYS 26 lone 7 99 - 7 - HG12 ILE 22 - HE2 LYS 84 lone 6 99 - 6 - HG12 ILE 22 - HE3 LYS 84 lone 6 97 - 6 - HB3 LYS 37 - HE2 LYS 84 lone 6 100 - 6 - HB2 LYS 37 - HE2 LYS 84 lone 6 100 - 6 - HB3 LYS 37 - HE3 LYS 84 lone 6 99 - 6 - HB2 LYS 37 - HE3 LYS 84 lone 6 99 - 6 - HB3 LYS 37 - HE2 LYS 26 lone 6 100 - 6 - HB3 LYS 37 - HE3 LYS 26 lone 6 100 - 6 - HB2 LYS 37 - HE3 LYS 26 lone 6 100 - 6 - HB2 LYS 37 - HE2 LYS 26 lone 6 100 - 6 - QB ALA 77 - HE2 LYS 84 lone 3 100 - 3 - QB ALA 77 - HE3 LYS 84 lone 3 99 - 3 - QB ALA 77 - HE3 LYS 26 lone 3 100 - 3 - QB ALA 77 - HE2 LYS 26 lone 3 100 - 3 - HG3 ARG 63 - HE2 LYS 26 lone 0 60 - 1 - HG3 ARG 63 - HE3 LYS 26 lone 0 59 - 1 - HG3 ARG 63 - HE2 LYS 84 lone 0 59 - 0 - HG3 ARG 63 - HE3 LYS 84 lone 0 57 - 0 - Peak 779 from cnoeabs.peaks (2.98, 2.98, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 26 + HE2 LYS 26 OK 100 100 - 100 HE3 LYS 26 + HE3 LYS 26 OK 100 100 - 100 HE2 LYS 84 + HE2 LYS 84 OK 99 99 - 100 HE3 LYS 84 + HE3 LYS 84 OK 96 96 - 100 Peak 780 from cnoeabs.peaks (2.98, 2.98, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE3 LYS 26 + HE3 LYS 26 OK 100 100 - 100 HE2 LYS 26 + HE2 LYS 26 OK 100 100 - 100 HE2 LYS 84 + HE2 LYS 84 OK 97 97 - 100 HE3 LYS 84 + HE3 LYS 84 OK 93 93 - 100 Reference assignment not found: HE3 LYS 26 - HE2 LYS 26 Peak 783 from cnoeabs.peaks (4.47, 2.98, 41.80 ppm; 5.90 A): 4 out of 12 assignments used, quality = 1.00: * HA LYS 26 + HE3 LYS 26 OK 100 100 - 100 - 5.9=98, 696/3.8=15...(29) HA LYS 26 + HE2 LYS 26 OK 99 100 - 100 - 5.9=98, 697/3.8=15...(29) HA LYS 26 + HE2 LYS 84 OK 57 98 - 59 - 3.0/724=7, 699/3.0=6...(24) HA LYS 26 + HE3 LYS 84 OK 56 96 - 59 - 3.0/724=7, 699/3.0=6...(24) HA HIS 23 - HE3 LYS 26 OK 29 89 - 33 - 593/5.0=10, 6273/7.0=6...(9) HA HIS 23 - HE2 LYS 26 OK 29 88 - 33 - 593/5.0=10, 6273/7.0=6...(9) HA ALA 45 - HE3 LYS 26 OK 23 87 - 26 - ~8064=5, 705/5.0=5...(9) HA ALA 45 - HE2 LYS 26 OK 23 86 - 26 - 705/5.0=5, 717/5.0=4...(9) HA ALA 45 - HE2 LYS 84 lone 8 83 - 9 - ~8064=3, 2.1/8064=2 HA HIS 23 - HE2 LYS 84 lone 7 84 - 9 - ~6228=2, ~567=1 HA ALA 45 - HE3 LYS 84 lone 7 79 - 9 - ~8064=3, 2.1/8064=2 HA HIS 23 - HE3 LYS 84 lone 7 81 - 9 - ~6228=2, ~567=1 Peak 784 from cnoeabs.peaks (1.69, 2.98, 41.80 ppm; 2.92 A): 8 out of 56 assignments used, quality = 1.00: HD2 LYS 26 + HE3 LYS 26 OK 77 81 - 95 - 3.0=95, 3.0/787=2...(5) HD2 LYS 26 + HE2 LYS 26 OK 76 80 - 95 - 3.0=95, 3.0/787=2...(5) HD3 LYS 26 + HE3 LYS 26 OK 75 78 - 95 - 3.0=95, 3.0/787=2...(5) HD3 LYS 26 + HE2 LYS 26 OK 74 77 - 95 - 3.0=95, 3.0/787=2...(5) HD2 LYS 84 + HE2 LYS 84 OK 63 67 - 95 - 3.0=94, 3.0/2926=2...(9) HD3 LYS 84 + HE2 LYS 84 OK 61 64 - 95 - 3.0=94, 3.0/2926=2...(9) HD2 LYS 84 + HE3 LYS 84 OK 60 63 - 95 - 3.0=94, 3.0/2926=2...(9) HD3 LYS 84 + HE3 LYS 84 OK 58 61 - 95 - 3.0=94, 3.0/2926=2...(9) ! HB2 LYS 26 - HE3 LYS 26 OK 45 100 - 45 - 5.0=19, ~723=2, ~722=2...(20) HB2 LYS 26 - HE2 LYS 26 OK 45 100 - 45 - 5.0=19, ~723=2, ~722=2...(20) HB2 LYS 26 - HE2 LYS 84 OK 24 98 - 24 - 1.8/724=2, 708/3.6=1...(6) HB2 LYS 26 - HE3 LYS 84 OK 23 96 - 24 - 1.8/724=2, 709/3.6=1...(6) HD3 LYS 80 - HE3 LYS 26 OK 16 97 - 16 - 2695/3.8=3, 2695/3.8=3 HD3 LYS 80 - HE2 LYS 26 OK 15 97 - 16 - 2695/3.8=3, 2695/3.8=3 HD2 LYS 26 - HE2 LYS 84 OK 13 76 - 17 - 3.7/724=1 HD3 LYS 26 - HE2 LYS 84 OK 12 74 - 17 - 3.7/724=1 HD2 LYS 26 - HE3 LYS 84 OK 12 73 - 17 - 3.7/724=1 HD3 LYS 26 - HE3 LYS 84 OK 12 71 - 17 - 3.7/724=1 HD2 LYS 84 - HE3 LYS 26 OK 10 71 - 14 - HD2 LYS 84 - HE2 LYS 26 OK 10 70 - 14 - HD3 LYS 84 - HE3 LYS 26 poor 10 68 - 14 - HD3 LYS 84 - HE2 LYS 26 poor 10 67 - 14 - HD3 LYS 80 - HE2 LYS 84 lone 9 94 - 9 - 2696/3.6=2, 2696/3.6=2 HD3 LYS 80 - HE3 LYS 84 lone 8 91 - 9 - 2696/3.6=2, 2696/3.6=2 HG12 ILE 22 - HE3 LYS 26 lone 4 63 - 7 - HB2 LYS 37 - HE3 LYS 26 lone 4 81 - 5 - HG12 ILE 22 - HE2 LYS 26 lone 4 62 - 7 - HB2 LYS 37 - HE2 LYS 26 lone 4 80 - 5 - HB2 LYS 37 - HE2 LYS 84 lone 4 76 - 5 - HB3 LYS 37 - HE3 LYS 26 lone 4 73 - 5 - HB2 LYS 37 - HE3 LYS 84 lone 4 73 - 5 - HB3 LYS 37 - HE2 LYS 26 lone 4 73 - 5 - HG12 ILE 22 - HE2 LYS 84 lone 4 59 - 6 - HB3 LYS 37 - HE2 LYS 84 lone 4 69 - 5 - HG12 ILE 22 - HE3 LYS 84 lone 3 56 - 6 - HB3 LYS 37 - HE3 LYS 84 lone 3 66 - 5 - HB2 MET 42 - HE2 LYS 84 lone 3 69 - 4 - HB2 MET 42 - HE3 LYS 84 lone 3 66 - 4 - QB ALA 77 - HE3 LYS 26 lone 2 81 - 2 - QB ALA 77 - HE2 LYS 26 lone 2 80 - 2 - QB ALA 77 - HE2 LYS 84 lone 1 76 - 2 - QB ALA 77 - HE3 LYS 84 lone 1 73 - 2 - HG2 ARG 31 - HE2 LYS 84 lone 1 83 - 1 - HG2 ARG 31 - HE3 LYS 84 lone 1 79 - 1 - HG3 ARG 63 - HE3 LYS 26 lone 1 99 - 1 - HG3 ARG 63 - HE2 LYS 26 lone 1 99 - 1 - HB2 MET 42 - HE3 LYS 26 lone 1 73 - 1 - HG2 ARG 31 - HE3 LYS 26 lone 1 87 - 1 - HG2 ARG 31 - HE2 LYS 26 lone 1 86 - 1 - HB2 MET 42 - HE2 LYS 26 lone 1 73 - 1 - HB2 MET 76 - HE3 LYS 26 lone 1 65 - 1 - HB2 MET 76 - HE2 LYS 26 lone 1 65 - 1 - HG3 ARG 63 - HE2 LYS 84 lone 1 96 - 1 - HG3 ARG 63 - HE3 LYS 84 lone 1 93 - 1 - HB2 MET 76 - HE2 LYS 84 lone 1 61 - 1 - HB2 MET 76 - HE3 LYS 84 lone 0 58 - 1 - Peak 785 from cnoeabs.peaks (2.05, 2.98, 41.80 ppm; 4.84 A): 4 out of 48 assignments used, quality = 1.00: * HB3 LYS 26 + HE3 LYS 26 OK 96 100 - 96 - 5.0=88, 723/3.0=11...(37) HB3 LYS 26 + HE2 LYS 26 OK 96 100 - 96 - 5.0=88, 723/3.0=11...(37) HB3 LYS 26 + HE2 LYS 84 OK 58 98 - 59 - 724=5, 724/1.8=5...(27) HB3 LYS 26 + HE3 LYS 84 OK 56 96 - 59 - 724/1.8=5, 724=5...(27) HB2 LYS 80 - HE3 LYS 26 OK 43 100 - 43 - 2639/3.8=8, 2639/3.8=8...(7) HB2 LYS 80 - HE2 LYS 26 OK 42 100 - 43 - 2639/3.8=8, 2639/3.8=8...(7) HB2 LYS 80 - HE2 LYS 84 OK 23 98 - 24 - 2640/3.6=5, 2640/3.6=5...(4) HB2 LYS 80 - HE3 LYS 84 OK 23 95 - 24 - 2640/3.6=5, 2640/3.6=5...(4) HG3 GLU 56 - HE3 LYS 26 OK 15 98 - 15 - 8316/3.0=3, 8316/3.0=3...(7) HG3 GLU 56 - HE2 LYS 26 OK 15 98 - 15 - 8316/3.0=3, 8316/3.0=3...(7) HB3 ARG 25 - HE3 LYS 26 OK 14 90 - 15 - 6279/7.0=4, 695/5.9=2...(5) HB3 ARG 25 - HE2 LYS 26 OK 13 90 - 15 - 6279/7.0=4, 695/5.9=2...(5) HG3 GLU 56 - HE2 LYS 84 OK 11 95 - 11 - 8316/3.0=2, 8316/3.0=2...(4) HG3 GLU 56 - HE3 LYS 84 OK 11 92 - 11 - 8316/3.0=2, 8316/3.0=2...(4) HB3 MET 27 - HE3 LYS 26 lone 8 83 - 9 - 6279/7.0=2, 695/5.9=2, 707/5.0=1 HB3 MET 27 - HE2 LYS 26 lone 7 82 - 9 - 6279/7.0=2, 695/5.9=2, 707/5.0=1 HG3 GLU 13 - HE2 LYS 84 lone 5 74 - 7 - 7260/3.6=3, 7260/3.6=3 HG3 GLU 13 - HE3 LYS 84 lone 5 71 - 7 - 7260/3.6=3, 7260/3.6=3 HG2 PRO 43 - HE3 LYS 26 lone 4 95 - 5 - HB2 GLU 72 - HE2 LYS 84 lone 4 98 - 4 - HG2 PRO 43 - HE2 LYS 26 lone 4 94 - 5 - HG LEU 41 - HE3 LYS 26 lone 4 98 - 4 - HB2 GLU 72 - HE3 LYS 84 lone 4 96 - 4 - HG LEU 41 - HE2 LYS 26 lone 4 98 - 4 - HB3 ARG 25 - HE2 LYS 84 lone 4 86 - 5 - HB3 ARG 25 - HE3 LYS 84 lone 4 83 - 5 - HB3 GLU 40 - HE3 LYS 26 lone 4 97 - 4 - HB3 GLU 40 - HE2 LYS 26 lone 4 96 - 4 - HB2 GLU 72 - HE3 LYS 26 lone 4 100 - 4 - HB2 GLU 72 - HE2 LYS 26 lone 4 100 - 4 - HB3 ARG 65 - HE3 LYS 26 lone 4 97 - 4 - HB3 ARG 65 - HE2 LYS 26 lone 4 97 - 4 - HB3 ARG 65 - HE2 LYS 84 lone 4 94 - 4 - 2165/7.0=1 HB3 ARG 65 - HE3 LYS 84 lone 4 91 - 4 - 2165/7.0=1 HG LEU 41 - HE2 LYS 84 lone 3 95 - 3 - HB3 GLU 40 - HE2 LYS 84 lone 3 93 - 3 - HG LEU 41 - HE3 LYS 84 lone 3 92 - 3 - HB3 GLU 40 - HE3 LYS 84 lone 3 90 - 3 - HB3 MET 27 - HE2 LYS 84 lone 3 78 - 3 - HB3 MET 27 - HE3 LYS 84 lone 3 75 - 3 - HB3 PRO 43 - HE3 LYS 26 lone 3 68 - 4 - HG3 GLU 13 - HE3 LYS 26 lone 3 78 - 3 - HB3 PRO 43 - HE2 LYS 26 lone 3 67 - 4 - HG3 GLU 13 - HE2 LYS 26 lone 2 77 - 3 - HG2 PRO 43 - HE2 LYS 84 lone 2 91 - 2 - HG2 PRO 43 - HE3 LYS 84 lone 2 87 - 2 - HB3 PRO 43 - HE2 LYS 84 lone 1 64 - 2 - HB3 PRO 43 - HE3 LYS 84 lone 1 61 - 2 - Peak 786 from cnoeabs.peaks (1.41, 2.98, 41.80 ppm; 3.35 A): 8 out of 32 assignments used, quality = 1.00: HG3 LYS 26 + HE3 LYS 26 OK 78 100 - 78 - 3.8=67, 696/5.9=3...(24) * HG2 LYS 26 + HE3 LYS 26 OK 78 100 - 78 - 3.8=67, 696/5.9=3...(24) HG3 LYS 26 + HE2 LYS 26 OK 78 100 - 78 - 3.8=67, 696/5.9=3...(24) HG2 LYS 26 + HE2 LYS 26 OK 78 100 - 78 - 3.8=67, 696/5.9=3...(24) HG2 LYS 84 + HE2 LYS 84 OK 56 64 - 88 - 3.6=83, 3.0/789=3...(22) HG3 LYS 84 + HE2 LYS 84 OK 56 64 - 88 - 3.6=83, 3.0/789=3...(22) HG2 LYS 84 + HE3 LYS 84 OK 54 61 - 88 - 3.6=83, 3.0/778=3...(22) HG3 LYS 84 + HE3 LYS 84 OK 54 61 - 88 - 3.6=83, 3.0/778=3...(22) HG2 LYS 26 - HE2 LYS 84 OK 33 98 - 34 - 2.9/724=2, 8998/4.8=2...(11) HG3 LYS 26 - HE2 LYS 84 OK 33 98 - 34 - 2.9/724=2, 8998/4.8=2...(11) HG2 LYS 26 - HE3 LYS 84 OK 32 96 - 34 - 2.9/724=2, 8998/4.8=2...(11) HG3 LYS 26 - HE3 LYS 84 OK 32 96 - 34 - 2.9/724=2, 8998/4.8=2...(11) HG3 LYS 84 - HE3 LYS 26 OK 20 68 - 30 - 1.8/2896=1, 2.9/2923=1...(7) HG2 LYS 84 - HE3 LYS 26 OK 20 68 - 30 - 1.8/2896=1, 2.9/2923=1...(7) HG2 LYS 84 - HE2 LYS 26 OK 20 67 - 30 - 1.8/2896=1, 2.9/2923=1...(7) HG3 LYS 84 - HE2 LYS 26 OK 20 67 - 30 - 1.8/2896=1, 2.9/2923=1...(7) HG2 LYS 80 - HE3 LYS 26 OK 15 98 - 16 - 720/5.0=2, 709/5.0=2, 697/5.9=1 HG2 LYS 80 - HE2 LYS 26 OK 15 98 - 16 - 721/5.0=2, 709/5.0=2, 696/5.9=1 HG2 LYS 80 - HE2 LYS 84 OK 10 95 - 11 - 2663/3.6=1, 2663/3.6=1 HG2 LYS 80 - HE3 LYS 84 OK 10 92 - 11 - 2663/3.6=1, 2663/3.6=1 QB ALA 61 - HE2 LYS 84 lone 6 91 - 6 - 8440/4.8=1, 8998/4.8=1 QB ALA 61 - HE3 LYS 84 lone 5 87 - 6 - 8440/4.8=1, 8998/4.8=1 HG LEU 35 - HE2 LYS 84 lone 3 91 - 3 - HG LEU 35 - HE3 LYS 84 lone 3 87 - 3 - QB ALA 61 - HE2 LYS 26 lone 3 94 - 3 - QB ALA 61 - HE3 LYS 26 lone 3 95 - 3 - HG LEU 35 - HE3 LYS 26 lone 2 95 - 2 - HG LEU 35 - HE2 LYS 26 lone 2 94 - 2 - QB ALA 48 - HE2 LYS 84 lone 1 64 - 2 - QB ALA 48 - HE3 LYS 84 lone 1 61 - 2 - QB ALA 48 - HE2 LYS 26 lone 1 67 - 1 - QB ALA 48 - HE3 LYS 26 lone 1 68 - 1 - Peak 787 from cnoeabs.peaks (1.41, 2.98, 41.80 ppm; 3.35 A): 8 out of 32 assignments used, quality = 1.00: * HG3 LYS 26 + HE3 LYS 26 OK 78 100 - 78 - 3.8=67, 696/5.9=3...(24) HG2 LYS 26 + HE3 LYS 26 OK 78 100 - 78 - 3.8=67, 696/5.9=3...(24) HG3 LYS 26 + HE2 LYS 26 OK 78 100 - 78 - 3.8=67, 696/5.9=3...(24) HG2 LYS 26 + HE2 LYS 26 OK 78 100 - 78 - 3.8=67, 696/5.9=3...(24) HG2 LYS 84 + HE2 LYS 84 OK 56 64 - 88 - 3.6=83, 3.0/789=3...(22) HG3 LYS 84 + HE2 LYS 84 OK 56 64 - 88 - 3.6=83, 3.0/789=3...(22) HG2 LYS 84 + HE3 LYS 84 OK 54 61 - 88 - 3.6=83, 3.0/778=3...(22) HG3 LYS 84 + HE3 LYS 84 OK 54 61 - 88 - 3.6=83, 3.0/778=3...(22) HG2 LYS 26 - HE2 LYS 84 OK 33 98 - 34 - 2.9/724=2, 8998/4.8=2...(11) HG3 LYS 26 - HE2 LYS 84 OK 33 98 - 34 - 2.9/724=2, 8998/4.8=2...(11) HG2 LYS 26 - HE3 LYS 84 OK 32 96 - 34 - 2.9/724=2, 8998/4.8=2...(11) HG3 LYS 26 - HE3 LYS 84 OK 32 96 - 34 - 2.9/724=2, 8998/4.8=2...(11) HG3 LYS 84 - HE3 LYS 26 OK 20 68 - 30 - 1.8/2896=1, 2.9/2923=1...(7) HG2 LYS 84 - HE3 LYS 26 OK 20 68 - 30 - 1.8/2896=1, 2.9/2923=1...(7) HG2 LYS 84 - HE2 LYS 26 OK 20 67 - 30 - 1.8/2896=1, 2.9/2923=1...(7) HG3 LYS 84 - HE2 LYS 26 OK 20 67 - 30 - 1.8/2896=1, 2.9/2923=1...(7) HG2 LYS 80 - HE3 LYS 26 OK 15 98 - 16 - 720/5.0=2, 709/5.0=2, 697/5.9=1 HG2 LYS 80 - HE2 LYS 26 OK 15 98 - 16 - 721/5.0=2, 709/5.0=2, 696/5.9=1 HG2 LYS 80 - HE2 LYS 84 OK 10 95 - 11 - 2663/3.6=1, 2663/3.6=1 HG2 LYS 80 - HE3 LYS 84 OK 10 92 - 11 - 2663/3.6=1, 2663/3.6=1 QB ALA 61 - HE2 LYS 84 lone 6 91 - 6 - 8440/4.8=1, 8998/4.8=1 QB ALA 61 - HE3 LYS 84 lone 5 87 - 6 - 8440/4.8=1, 8998/4.8=1 HG LEU 35 - HE2 LYS 84 lone 3 91 - 3 - HG LEU 35 - HE3 LYS 84 lone 3 87 - 3 - QB ALA 61 - HE2 LYS 26 lone 3 94 - 3 - QB ALA 61 - HE3 LYS 26 lone 3 95 - 3 - HG LEU 35 - HE3 LYS 26 lone 2 95 - 2 - HG LEU 35 - HE2 LYS 26 lone 2 94 - 2 - QB ALA 48 - HE2 LYS 84 lone 1 64 - 2 - QB ALA 48 - HE3 LYS 84 lone 1 61 - 2 - QB ALA 48 - HE2 LYS 26 lone 1 67 - 1 - QB ALA 48 - HE3 LYS 26 lone 1 68 - 1 - Peak 788 from cnoeabs.peaks (1.67, 2.98, 41.80 ppm; 2.92 A): 8 out of 40 assignments used, quality = 1.00: * HD2 LYS 26 + HE3 LYS 26 OK 96 100 - 96 - 3.0=95, 723/5.0=2...(5) HD3 LYS 26 + HE3 LYS 26 OK 96 100 - 96 - 3.0=95, 723/5.0=2...(5) HD2 LYS 26 + HE2 LYS 26 OK 95 100 - 96 - 3.0=95, 723/5.0=2...(5) HD3 LYS 26 + HE2 LYS 26 OK 95 100 - 96 - 3.0=95, 723/5.0=2...(5) HD2 LYS 84 + HE2 LYS 84 OK 93 98 - 95 - 3.0=94, 2872/4.8=2...(9) HD3 LYS 84 + HE2 LYS 84 OK 92 97 - 95 - 3.0=94, 2872/4.8=2...(9) HD2 LYS 84 + HE3 LYS 84 OK 90 95 - 95 - 3.0=94, 2872/4.8=2...(9) HD3 LYS 84 + HE3 LYS 84 OK 90 95 - 95 - 3.0=94, 2872/4.8=2...(9) HB2 LYS 26 - HE3 LYS 26 OK 36 81 - 45 - 5.0=19, ~723=2, ~722=2...(20) HB2 LYS 26 - HE2 LYS 26 OK 36 80 - 45 - 5.0=19, ~723=2, ~722=2...(20) HB2 LYS 26 - HE2 LYS 84 OK 19 76 - 25 - 1.8/724=2, ~724=1...(4) HD2 LYS 26 - HE2 LYS 84 OK 18 98 - 19 - 2861/4.8=1, 2872/4.8=1 HD3 LYS 26 - HE2 LYS 84 OK 18 98 - 19 - 2861/4.8=1, 2872/4.8=1 HD2 LYS 26 - HE3 LYS 84 OK 18 96 - 19 - 2861/4.8=1, 2872/4.8=1 HD3 LYS 26 - HE3 LYS 84 OK 18 96 - 19 - 2861/4.8=1, 2872/4.8=1 HB2 LYS 26 - HE3 LYS 84 OK 18 73 - 25 - 1.8/724=2, ~724=1...(4) HD2 LYS 84 - HE3 LYS 26 OK 15 100 - 16 - HD3 LYS 84 - HE3 LYS 26 OK 15 100 - 16 - HD2 LYS 84 - HE2 LYS 26 OK 15 100 - 15 - HD3 LYS 84 - HE2 LYS 26 OK 15 99 - 15 - HG12 ILE 22 - HE3 LYS 26 lone 7 99 - 7 - HG12 ILE 22 - HE2 LYS 26 lone 7 99 - 7 - HG12 ILE 22 - HE2 LYS 84 lone 6 96 - 6 - HB3 LYS 37 - HE2 LYS 84 lone 6 98 - 6 - HG12 ILE 22 - HE3 LYS 84 lone 6 93 - 6 - HB2 LYS 37 - HE2 LYS 84 lone 6 98 - 6 - HB3 LYS 37 - HE3 LYS 26 lone 6 100 - 6 - HB2 LYS 37 - HE3 LYS 26 lone 6 100 - 6 - HB3 LYS 37 - HE3 LYS 84 lone 6 95 - 6 - HB2 LYS 37 - HE3 LYS 84 lone 6 96 - 6 - HB3 LYS 37 - HE2 LYS 26 lone 6 100 - 6 - HB2 LYS 37 - HE2 LYS 26 lone 6 100 - 6 - QB ALA 77 - HE2 LYS 84 lone 3 98 - 3 - QB ALA 77 - HE3 LYS 84 lone 3 96 - 3 - QB ALA 77 - HE3 LYS 26 lone 3 100 - 3 - QB ALA 77 - HE2 LYS 26 lone 3 100 - 3 - HG3 ARG 63 - HE3 LYS 26 lone 1 63 - 1 - HG3 ARG 63 - HE2 LYS 26 lone 0 62 - 1 - HG3 ARG 63 - HE2 LYS 84 lone 0 59 - 0 - HG3 ARG 63 - HE3 LYS 84 lone 0 56 - 0 - Peak 789 from cnoeabs.peaks (1.67, 2.98, 41.80 ppm; 2.90 A): 8 out of 40 assignments used, quality = 1.00: * HD3 LYS 26 + HE3 LYS 26 OK 94 100 - 94 - 3.0=93, 723/5.0=2...(5) HD2 LYS 26 + HE3 LYS 26 OK 94 100 - 94 - 3.0=93, 723/5.0=2...(5) HD3 LYS 26 + HE2 LYS 26 OK 94 100 - 94 - 3.0=93, 723/5.0=2...(5) HD2 LYS 26 + HE2 LYS 26 OK 94 100 - 94 - 3.0=93, 723/5.0=2...(5) HD2 LYS 84 + HE2 LYS 84 OK 92 98 - 94 - 3.0=92, 2873/4.8=2...(9) HD3 LYS 84 + HE2 LYS 84 OK 91 98 - 94 - 3.0=92, 2873/4.8=2...(9) HD2 LYS 84 + HE3 LYS 84 OK 89 95 - 94 - 3.0=92, 2873/4.8=2...(9) HD3 LYS 84 + HE3 LYS 84 OK 89 95 - 94 - 3.0=92, 2873/4.8=2...(9) HB2 LYS 26 - HE3 LYS 26 OK 35 78 - 44 - 5.0=19, ~723=2, ~722=2...(19) HB2 LYS 26 - HE2 LYS 26 OK 34 77 - 44 - 5.0=19, ~723=2, ~722=2...(19) HD3 LYS 26 - HE2 LYS 84 OK 18 98 - 19 - 2861/4.8=1, 2872/4.8=1 HD2 LYS 26 - HE2 LYS 84 OK 18 98 - 19 - 2861/4.8=1, 2872/4.8=1 HB2 LYS 26 - HE2 LYS 84 OK 18 74 - 24 - 1.8/724=2, ~724=1, ~723=1 HD3 LYS 26 - HE3 LYS 84 OK 18 96 - 19 - 2861/4.8=1, 2872/4.8=1 HD2 LYS 26 - HE3 LYS 84 OK 18 96 - 19 - 2861/4.8=1, 2872/4.8=1 HB2 LYS 26 - HE3 LYS 84 OK 17 71 - 24 - 1.8/724=2, ~724=1...(4) HD2 LYS 84 - HE3 LYS 26 OK 15 100 - 15 - HD3 LYS 84 - HE3 LYS 26 OK 15 100 - 15 - HD2 LYS 84 - HE2 LYS 26 OK 15 100 - 15 - HD3 LYS 84 - HE2 LYS 26 OK 15 100 - 15 - HG12 ILE 22 - HE3 LYS 26 lone 7 99 - 7 - HG12 ILE 22 - HE2 LYS 26 lone 7 99 - 7 - HG12 ILE 22 - HE2 LYS 84 lone 6 97 - 6 - HG12 ILE 22 - HE3 LYS 84 lone 6 94 - 6 - HB3 LYS 37 - HE2 LYS 84 lone 6 98 - 6 - HB2 LYS 37 - HE2 LYS 84 lone 6 98 - 6 - HB3 LYS 37 - HE3 LYS 26 lone 6 100 - 6 - HB2 LYS 37 - HE3 LYS 26 lone 6 100 - 6 - HB3 LYS 37 - HE3 LYS 84 lone 6 95 - 6 - HB2 LYS 37 - HE3 LYS 84 lone 6 96 - 6 - HB3 LYS 37 - HE2 LYS 26 lone 6 100 - 6 - HB2 LYS 37 - HE2 LYS 26 lone 6 100 - 6 - QB ALA 77 - HE2 LYS 84 lone 3 98 - 3 - QB ALA 77 - HE3 LYS 84 lone 3 96 - 3 - QB ALA 77 - HE3 LYS 26 lone 3 100 - 3 - QB ALA 77 - HE2 LYS 26 lone 3 100 - 3 - HG3 ARG 63 - HE3 LYS 26 lone 0 60 - 1 - HG3 ARG 63 - HE2 LYS 26 lone 0 59 - 1 - HG3 ARG 63 - HE2 LYS 84 lone 0 56 - 0 - HG3 ARG 63 - HE3 LYS 84 lone 0 53 - 0 - Peak 790 from cnoeabs.peaks (2.98, 2.98, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE3 LYS 26 + HE3 LYS 26 OK 100 100 - 100 HE2 LYS 26 + HE2 LYS 26 OK 100 100 - 100 HE2 LYS 84 + HE2 LYS 84 OK 97 97 - 100 HE3 LYS 84 + HE3 LYS 84 OK 93 93 - 100 Reference assignment not found: HE2 LYS 26 - HE3 LYS 26 Peak 791 from cnoeabs.peaks (2.98, 2.98, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 26 + HE3 LYS 26 OK 100 100 - 100 HE2 LYS 26 + HE2 LYS 26 OK 100 100 - 100 HE2 LYS 84 + HE2 LYS 84 OK 95 95 - 100 HE3 LYS 84 + HE3 LYS 84 OK 89 89 - 100 Peak 793 from cnoeabs.peaks (7.62, 4.33, 55.21 ppm; 4.05 A): 1 out of 8 assignments used, quality = 1.00: * H MET 27 + HA MET 27 OK 100 100 - 100 - 2.9=100 H MET 59 - HA MET 27 OK 44 95 - 47 - 801/3.0=10, 809/3.0=8...(11) H MET 27 - HA GLU 64 OK 25 62 - 41 - 6305=8, 4.0/802=5...(15) HD22 ASN 12 - HA MET 27 OK 15 97 - 16 - 6313/3.6=3, 809/3.0=3...(6) H MET 59 - HA GLU 64 poor 7 54 - 13 - 6773/3.0=5, 6779/4.1=1 HE22 GLN 83 - HA MET 27 lone 5 73 - 7 - 801/3.0=1 HE22 GLN 83 - HA GLU 64 lone 2 39 - 4 - HD22 ASN 12 - HA GLU 64 lone 2 57 - 3 - Peak 794 from cnoeabs.peaks (4.33, 4.33, 55.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA MET 27 + HA MET 27 OK 100 100 - 100 HA GLU 64 + HA GLU 64 OK 62 62 - 100 Peak 795 from cnoeabs.peaks (2.13, 4.33, 55.21 ppm; 3.95 A): 2 out of 18 assignments used, quality = 1.00: * HB2 MET 27 + HA MET 27 OK 100 100 - 100 - 3.0=100 HB3 MET 59 + HA MET 27 OK 51 93 - 55 - 6306/2.9=8, 811/3.0=6...(23) HB2 LEU 41 - HA MET 27 OK 33 92 - 37 - 811/3.0=5, 3.0/796=4...(19) HB2 MET 27 - HA GLU 64 OK 32 62 - 51 - 802=10, 1.8/810=8...(17) HB ILE 38 - HA MET 27 OK 22 83 - 27 - 811/3.0=3, 3.0/7576=3...(14) HB3 MET 82 - HA MET 27 OK 21 100 - 21 - ~807=3, 811/3.0=2...(11) HB3 GLU 75 - HA MET 27 OK 15 93 - 16 - 811/3.0=2, 2504/4.1=2...(5) HG2 ARG 16 - HA MET 27 lone 8 97 - 8 - 811/3.0=1 HB3 GLN 83 - HA MET 27 lone 6 85 - 7 - HB2 GLN 83 - HA MET 27 lone 6 83 - 7 - HB3 MET 59 - HA GLU 64 lone 4 53 - 8 - HB3 GLN 83 - HA GLU 64 lone 4 46 - 9 - 4.1/7211=2 HB2 GLN 83 - HA GLU 64 lone 4 45 - 9 - 4.1/7211=2 HB ILE 38 - HA GLU 64 lone 2 45 - 4 - HB2 LEU 41 - HA GLU 64 lone 1 52 - 3 - HB3 GLU 75 - HA GLU 64 lone 1 53 - 3 - HB3 MET 82 - HA GLU 64 lone 1 62 - 2 - HG2 ARG 16 - HA GLU 64 lone 1 57 - 1 - Peak 796 from cnoeabs.peaks (2.03, 4.33, 55.21 ppm; 3.65 A): 1 out of 18 assignments used, quality = 1.00: * HB3 MET 27 + HA MET 27 OK 100 100 - 100 - 3.0=100 HG LEU 41 - HA MET 27 OK 34 97 - 35 - 804/3.0=7, 3.0/799=3...(18) HB3 ARG 25 - HA MET 27 OK 28 100 - 28 - ~7531=7, ~7554=6...(9) HB3 MET 27 - HA GLU 64 OK 28 62 - 44 - 810=9, 1.8/802=7...(17) HB3 LYS 26 - HA MET 27 OK 26 83 - 32 - 6307/2.9=7, ~6297=6...(9) HB2 LYS 80 - HA MET 27 OK 15 87 - 17 - 6307/2.9=2, 695/4.8=2...(7) HB2 GLU 72 - HA GLU 64 OK 12 45 - 26 - 2412/3.0=5, ~2419=4...(12) HG3 GLU 56 - HA MET 27 lone 9 97 - 9 - 6307/2.9=1, 804/3.0=1 HG3 GLU 56 - HA GLU 64 poor 8 57 - 15 - ~6866=2, ~6873=2...(6) HB3 GLU 40 - HA MET 27 lone 7 98 - 7 - 804/3.0=1 HB2 GLU 72 - HA MET 27 lone 7 83 - 8 - 804/3.0=1 HB2 LYS 80 - HA GLU 64 lone 4 48 - 8 - ~8497=1, 6885/3.6=1, ~6867=1 HB3 LYS 26 - HA GLU 64 lone 4 45 - 8 - 4.3/6305=3 HB3 ARG 25 - HA GLU 64 lone 2 62 - 4 - HG LEU 41 - HA GLU 64 lone 2 57 - 4 - 2157/3.6=1 HB3 GLU 40 - HA GLU 64 lone 1 58 - 3 - HB3 GLU 14 - HA MET 27 lone 1 71 - 2 - HB3 GLU 14 - HA GLU 64 lone 1 37 - 2 - Peak 797 from cnoeabs.peaks (2.54, 4.33, 55.21 ppm; 3.41 A): 2 out of 10 assignments used, quality = 0.97: * HG2 MET 27 + HA MET 27 OK 83 100 - 83 - 4.1=58, 4.9/800=12...(19) HG3 MET 27 + HA MET 27 OK 83 100 - 83 - 4.1=58, 4.9/800=12...(19) HG3 GLU 64 - HA GLU 64 OK 41 49 - 83 - 4.1=59, 1.8/2126=19...(10) HG2 MET 59 - HA MET 27 OK 36 100 - 36 - 6308/2.9=5, 805/3.0=4...(17) HG3 GLU 64 - HA MET 27 OK 31 89 - 36 - 1.8/2126=8, 2133=7...(10) HG2 MET 27 - HA GLU 64 OK 27 62 - 43 - 2.8/810=5, 2.8/802=5...(17) HG3 MET 27 - HA GLU 64 OK 27 62 - 43 - 2.8/810=5, 2.8/802=5...(17) HG3 MET 76 - HA MET 27 OK 13 100 - 13 - 813/3.0=2, 805/3.0=2...(5) HG3 MET 76 - HA GLU 64 lone 6 62 - 9 - 6874/3.0=1, 2123/3.0=1 HG2 MET 59 - HA GLU 64 lone 5 61 - 9 - 6874/3.0=2, 6882/3.6=1 Peak 798 from cnoeabs.peaks (2.54, 4.33, 55.21 ppm; 3.41 A): 2 out of 12 assignments used, quality = 0.97: * HG3 MET 27 + HA MET 27 OK 83 100 - 83 - 4.1=58, 4.9/800=12...(19) HG2 MET 27 + HA MET 27 OK 83 100 - 83 - 4.1=58, 4.9/800=12...(19) HG3 GLU 64 - HA GLU 64 OK 38 46 - 82 - 4.1=59, 1.8/2126=19...(10) HG2 MET 59 - HA MET 27 OK 36 99 - 36 - 6308/2.9=5, 805/3.0=4...(17) HG3 GLU 64 - HA MET 27 OK 30 85 - 35 - 1.8/2126=8, 2133=7...(10) HG2 MET 27 - HA GLU 64 OK 26 62 - 43 - 2.8/810=5, 2.8/802=5...(17) HG3 MET 27 - HA GLU 64 OK 26 62 - 42 - 2.8/810=5, 2.8/802=5...(17) HG3 MET 76 - HA MET 27 OK 13 100 - 13 - 813/3.0=2, 805/3.0=2...(5) HG3 MET 76 - HA GLU 64 lone 6 61 - 9 - 6874/3.0=1, 2123/3.0=1 HG3 GLU 75 - HA MET 27 lone 5 57 - 9 - 3.0/799=1 HG2 MET 59 - HA GLU 64 lone 5 60 - 8 - 6874/3.0=1, 6882/3.6=1 HG3 GLU 75 - HA GLU 64 lone 0 29 - 1 - Peak 799 from cnoeabs.peaks (2.10, 4.33, 55.21 ppm; 4.01 A): 3 out of 18 assignments used, quality = 0.93: * QE MET 27 + HA MET 27 OK 82 100 - 82 - 5.4=40, 840/3.6=21...(14) HB2 LEU 41 + HA MET 27 OK 39 90 - 43 - 815/3.0=8, 807/3.0=6...(20) HB ILE 38 + HA MET 27 OK 34 97 - 35 - 815/3.0=6, 807/3.0=5...(16) HB2 MET 82 - HA MET 27 OK 25 99 - 25 - 807/3.0=5, 815/3.0=4...(11) QE MET 27 - HA GLU 64 OK 25 62 - 40 - 834=9, 7563/3.0=7...(12) HB3 GLU 75 - HA MET 27 OK 17 89 - 19 - 807/3.0=3, 815/3.0=3...(5) HB3 MET 82 - HA MET 27 OK 14 65 - 21 - ~807=3, 807/3.0=2...(11) HB3 GLU 13 - HA MET 27 lone 9 98 - 9 - 6310/2.9=2, 807/3.0=1...(4) HB3 PRO 43 - HA MET 27 lone 6 83 - 7 - 6310/2.9=1 HB3 GLU 13 - HA GLU 64 lone 5 58 - 9 - 119/3.6=3 HG3 GLU 13 - HA MET 27 lone 4 73 - 6 - HB ILE 38 - HA GLU 64 lone 3 57 - 6 - HG3 GLU 13 - HA GLU 64 lone 3 39 - 7 - 133/3.6=3 HB2 MET 82 - HA GLU 64 lone 2 61 - 4 - HB2 LEU 41 - HA GLU 64 lone 2 51 - 4 - HB3 PRO 43 - HA GLU 64 lone 2 45 - 4 - HB3 GLU 75 - HA GLU 64 lone 2 49 - 3 - HB3 MET 82 - HA GLU 64 lone 1 34 - 2 - Peak 800 from cnoeabs.peaks (8.93, 4.33, 55.21 ppm; 3.37 A): 2 out of 2 assignments used, quality = 0.94: * H ASN 28 + HA MET 27 OK 93 100 - 93 - 3.6=84, 6316/3.0=16...(11) H ASN 28 + HA GLU 64 OK 14 62 - 22 - 6314=7, 4.2/802=3...(9) Peak 801 from cnoeabs.peaks (7.62, 2.13, 35.33 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: * H MET 27 + HB2 MET 27 OK 100 100 - 100 - 4.0=100 H MET 59 + HB2 MET 27 OK 58 95 - 61 - 809/1.8=11, 6778=9...(17) HD22 ASN 12 - HB2 MET 27 OK 14 97 - 14 - 809/1.8=3, 6313/4.2=3...(4) HE22 GLN 83 - HB2 MET 27 lone 6 73 - 8 - 809/1.8=1 Peak 802 from cnoeabs.peaks (4.33, 2.13, 35.33 ppm; 4.09 A): 2 out of 6 assignments used, quality = 1.00: * HA MET 27 + HB2 MET 27 OK 100 100 - 100 - 3.0=100 HA GLU 64 + HB2 MET 27 OK 52 100 - 52 - 810/1.8=9, 3.0/7577=7...(18) HA VAL 69 - HB2 MET 27 OK 37 98 - 39 - 810/1.8=6, 834/4.3=5...(14) HB2 SER 24 - HB2 MET 27 OK 25 60 - 41 - 3.0/8976=11, ~8977=8...(13) HA ASP 18 - HB2 MET 27 lone 7 87 - 7 - 810/1.8=1, 6305/4.0=1 HA LYS 84 - HB2 MET 27 lone 5 63 - 8 - Peak 803 from cnoeabs.peaks (2.13, 2.13, 35.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 27 + HB2 MET 27 OK 100 100 - 100 Peak 804 from cnoeabs.peaks (2.03, 2.13, 35.33 ppm; 3.09 A): 1 out of 9 assignments used, quality = 1.00: * HB3 MET 27 + HB2 MET 27 OK 100 100 - 100 - 1.8=100 HG LEU 41 - HB2 MET 27 OK 39 97 - 40 - 1408=5, 3.0/807=4...(19) HB3 LYS 26 - HB2 MET 27 OK 12 83 - 15 - 4.3/6306=7, 796/3.0=2...(4) HB3 ARG 25 - HB2 MET 27 OK 11 100 - 11 - 6307/4.0=2, 796/3.0=2...(4) HB3 GLU 40 - HB2 MET 27 lone 8 98 - 8 - 4.6/6544=1 HG3 GLU 56 - HB2 MET 27 lone 8 97 - 8 - 3.9/1840=1 HB2 LYS 80 - HB2 MET 27 lone 7 87 - 8 - 6307/4.0=1, 796/3.0=1 HB2 GLU 72 - HB2 MET 27 lone 6 83 - 7 - HB3 GLU 14 - HB2 MET 27 lone 1 71 - 1 - Peak 805 from cnoeabs.peaks (2.54, 2.13, 35.33 ppm; 3.76 A): 3 out of 5 assignments used, quality = 1.00: * HG2 MET 27 + HB2 MET 27 OK 100 100 - 100 - 2.8=100 HG3 MET 27 + HB2 MET 27 OK 100 100 - 100 - 2.8=100 HG2 MET 59 + HB2 MET 27 OK 51 100 - 51 - 1.8/1935=6, 813/1.8=6...(20) HG3 GLU 64 - HB2 MET 27 OK 35 89 - 40 - 3.0/7577=6, 2133/3.0=5...(15) HG3 MET 76 - HB2 MET 27 OK 28 100 - 28 - 813/1.8=3, ~8797=3...(12) Peak 806 from cnoeabs.peaks (2.54, 2.13, 35.33 ppm; 3.76 A): 3 out of 6 assignments used, quality = 1.00: * HG3 MET 27 + HB2 MET 27 OK 100 100 - 100 - 2.8=100 HG2 MET 27 + HB2 MET 27 OK 100 100 - 100 - 2.8=100 HG2 MET 59 + HB2 MET 27 OK 50 99 - 51 - 1.8/1935=6, 813/1.8=6...(20) HG3 GLU 64 - HB2 MET 27 OK 33 85 - 40 - 3.0/7577=6, 2133/3.0=5...(15) HG3 MET 76 - HB2 MET 27 OK 28 100 - 28 - 813/1.8=3, ~8797=3...(12) HG3 GLU 75 - HB2 MET 27 OK 13 57 - 23 - 3.0/807=3, 1.8/2509=2...(11) Peak 807 from cnoeabs.peaks (2.10, 2.13, 35.33 ppm; 3.17 A): 6 out of 9 assignments used, quality = 0.92: * QE MET 27 + HB2 MET 27 OK 68 100 - 68 - 4.3=41, 836/1.8=18...(11) HB2 LEU 41 + HB2 MET 27 OK 35 90 - 39 - 815/1.8=7, 3.0/804=5...(17) HB ILE 38 + HB2 MET 27 OK 27 97 - 29 - 815/1.8=5, 3.0/7578=3...(13) HB2 MET 82 + HB2 MET 27 OK 25 99 - 25 - 2761=4, 815/1.8=3...(12) HB3 GLU 75 + HB2 MET 27 OK 16 89 - 18 - 815/1.8=3, 2504/2.8=2...(7) HB3 MET 82 + HB2 MET 27 OK 13 65 - 20 - 1.8/2761=3, ~815=2...(9) HB3 GLU 13 - HB2 MET 27 lone 7 98 - 7 - 815/1.8=1 HB3 PRO 43 - HB2 MET 27 lone 4 83 - 4 - HG3 GLU 13 - HB2 MET 27 lone 3 73 - 4 - Peak 808 from cnoeabs.peaks (8.93, 2.13, 35.33 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 28 + HB2 MET 27 OK 100 100 - 100 - 4.2=100 Peak 809 from cnoeabs.peaks (7.62, 2.03, 35.33 ppm; 4.21 A): 2 out of 4 assignments used, quality = 1.00: * H MET 27 + HB3 MET 27 OK 100 100 - 100 - 4.0=100 H MET 59 + HB3 MET 27 OK 52 95 - 55 - 801/1.8=13, 6779/2.8=9...(11) HD22 ASN 12 - HB3 MET 27 OK 15 97 - 15 - 801/1.8=3, 6313/4.2=3...(5) HE22 GLN 83 - HB3 MET 27 lone 6 73 - 7 - 801/1.8=1 Peak 810 from cnoeabs.peaks (4.33, 2.03, 35.33 ppm; 3.90 A): 2 out of 6 assignments used, quality = 1.00: * HA MET 27 + HB3 MET 27 OK 100 100 - 100 - 3.0=100 HA GLU 64 + HB3 MET 27 OK 47 100 - 48 - 802/1.8=8, 796=5...(17) HA VAL 69 - HB3 MET 27 OK 35 98 - 36 - 802/1.8=6, 834/4.3=5...(15) HB2 SER 24 - HB3 MET 27 OK 26 60 - 43 - 3.0/8977=10, ~8976=7...(14) HA ASP 18 - HB3 MET 27 lone 6 87 - 6 - 802/1.8=1 HA LYS 84 - HB3 MET 27 lone 5 63 - 7 - Peak 811 from cnoeabs.peaks (2.13, 2.03, 35.33 ppm; 3.00 A): 1 out of 9 assignments used, quality = 1.00: * HB2 MET 27 + HB3 MET 27 OK 100 100 - 100 - 1.8=100 HB3 MET 59 - HB3 MET 27 OK 35 93 - 38 - 3.8/809=4, 1920/2.8=4...(19) HB2 LEU 41 - HB3 MET 27 OK 31 92 - 34 - 1393=4, 1.8/1402=4...(18) HB ILE 38 - HB3 MET 27 OK 18 83 - 21 - 3.0/7579=3, 3.0/8988=3...(8) HB3 MET 82 - HB3 MET 27 OK 15 100 - 14 - ~807=2, ~2761=2...(4) HB3 GLU 75 - HB3 MET 27 OK 12 93 - 13 - 2504/2.8=1, 835/4.3=1 HG2 ARG 16 - HB3 MET 27 lone 6 97 - 6 - HB3 GLN 83 - HB3 MET 27 lone 3 85 - 4 - HB2 GLN 83 - HB3 MET 27 lone 3 83 - 4 - Peak 812 from cnoeabs.peaks (2.03, 2.03, 35.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 27 + HB3 MET 27 OK 100 100 - 100 Peak 813 from cnoeabs.peaks (2.54, 2.03, 35.33 ppm; 3.70 A): 3 out of 5 assignments used, quality = 1.00: * HG2 MET 27 + HB3 MET 27 OK 100 100 - 100 - 2.8=100 HG3 MET 27 + HB3 MET 27 OK 100 100 - 100 - 2.8=100 HG2 MET 59 + HB3 MET 27 OK 47 100 - 47 - 805/1.8=6, 3.0/811=5...(18) HG3 GLU 64 - HB3 MET 27 OK 33 89 - 37 - 2133/3.0=5, 4.1/810=4...(15) HG3 MET 76 - HB3 MET 27 OK 28 100 - 29 - 3.4/8797=5, 805/1.8=3...(11) Peak 814 from cnoeabs.peaks (2.54, 2.03, 35.33 ppm; 3.70 A): 3 out of 6 assignments used, quality = 1.00: * HG3 MET 27 + HB3 MET 27 OK 100 100 - 100 - 2.8=100 HG2 MET 27 + HB3 MET 27 OK 100 100 - 100 - 2.8=100 HG2 MET 59 + HB3 MET 27 OK 46 99 - 47 - 805/1.8=6, 3.0/811=5...(18) HG3 GLU 64 - HB3 MET 27 OK 31 85 - 37 - 2133/3.0=5, 4.1/810=4...(15) HG3 MET 76 - HB3 MET 27 OK 28 100 - 29 - 3.4/8797=5, 805/1.8=3...(11) HG3 GLU 75 - HB3 MET 27 poor 10 57 - 17 - 3.0/815=3, ~2509=2...(6) Peak 815 from cnoeabs.peaks (2.10, 2.03, 35.33 ppm; 3.05 A): 5 out of 9 assignments used, quality = 0.87: * QE MET 27 + HB3 MET 27 OK 63 100 - 63 - 4.3=36, 835/1.8=18...(8) HB2 LEU 41 + HB3 MET 27 OK 35 90 - 39 - 807/1.8=6, 1393=4...(19) HB ILE 38 + HB3 MET 27 OK 26 97 - 27 - 807/1.8=4, 3.0/7579=3...(11) HB2 MET 82 + HB3 MET 27 OK 17 99 - 17 - 807/1.8=4, 799/3.0=2...(5) HB3 GLU 75 + HB3 MET 27 OK 13 89 - 15 - 807/1.8=3, 2504/2.8=1, 799/3.0=1 HB3 MET 82 - HB3 MET 27 poor 10 65 - 15 - ~807=2, 807/1.8=2, ~2761=2 HB3 GLU 13 - HB3 MET 27 lone 5 98 - 5 - 807/1.8=1 HB3 PRO 43 - HB3 MET 27 lone 3 83 - 4 - HG3 GLU 13 - HB3 MET 27 lone 2 73 - 3 - Peak 816 from cnoeabs.peaks (8.93, 2.03, 35.33 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 28 + HB3 MET 27 OK 100 100 - 100 - 4.2=100 Peak 817 from cnoeabs.peaks (7.62, 2.54, 31.84 ppm; 3.61 A): 5 out of 16 assignments used, quality = 1.00: H MET 27 + HG3 MET 27 OK 79 100 - 79 - 4.9=40, 6306/2.8=15...(16) * H MET 27 + HG2 MET 27 OK 79 100 - 79 - 4.9=40, 6306/2.8=15...(16) H MET 59 + HG2 MET 59 OK 64 93 - 69 - 5.0=37, 6780/1.8=21...(9) H MET 59 + HG2 MET 27 OK 57 95 - 60 - 6779=12, 6779/1.8=9...(18) H MET 59 + HG3 MET 27 OK 57 94 - 60 - 6779=12, 6779/1.8=9...(18) H MET 27 - HG2 MET 59 OK 42 100 - 42 - 6308=8, 1932/1.8=8...(13) H MET 59 - HG3 MET 76 OK 19 81 - 23 - 6779=5, 3.0/1899=3...(9) H MET 27 - HG3 MET 76 OK 15 89 - 16 - 6308=3, 7555/3.9=2...(7) HE22 GLN 83 - HG2 MET 59 OK 14 72 - 19 - 1932/1.8=5, 1916/3.0=3...(8) HD22 ASN 12 - HG2 MET 27 OK 11 97 - 11 - 833/3.3=2, 809/2.8=2...(5) HD22 ASN 12 - HG3 MET 27 OK 11 96 - 11 - 833/3.3=2, 809/2.8=2...(5) HD22 ASN 12 - HG2 MET 59 lone 8 95 - 8 - 1932/1.8=2, 1916/3.0=1...(4) HE22 GLN 83 - HG2 MET 27 lone 5 73 - 6 - HE22 GLN 83 - HG3 MET 27 lone 5 73 - 6 - HD22 ASN 12 - HG3 MET 76 lone 1 83 - 2 - HE22 GLN 83 - HG3 MET 76 lone 1 60 - 2 - Peak 818 from cnoeabs.peaks (4.33, 2.54, 31.84 ppm; 3.47 A): 4 out of 24 assignments used, quality = 0.99: * HA MET 27 + HG2 MET 27 OK 86 100 - 86 - 4.1=61, 800/4.9=13...(19) HA MET 27 + HG3 MET 27 OK 86 100 - 86 - 4.1=61, 800/4.9=13...(19) HA GLU 64 + HG2 MET 27 OK 46 100 - 47 - 2107=6, 810/2.8=5...(17) HA GLU 64 + HG3 MET 27 OK 46 100 - 46 - 2107=5, 810/2.8=5...(17) HA MET 27 - HG2 MET 59 OK 38 100 - 38 - 797=5, 2.9/6308=5...(17) HA VAL 69 - HG2 MET 27 OK 36 98 - 37 - 834/3.3=5, ~7572=5...(14) HA VAL 69 - HG3 MET 27 OK 36 98 - 37 - 834/3.3=5, ~7572=5...(14) HB2 SER 24 - HG2 MET 27 OK 23 60 - 39 - 3.0/8979=6, ~8976=4...(14) HB2 SER 24 - HG3 MET 27 OK 23 60 - 39 - 3.0/8979=6, ~8976=4...(14) HA MET 27 - HG3 MET 76 OK 13 89 - 14 - 3.0/813=2, 3.0/805=2...(5) HA GLU 64 - HG2 MET 59 lone 10 100 - 10 - 3.0/6874=2, 3.6/6882=1...(5) HA GLU 64 - HG3 MET 76 poor 10 89 - 10 - 3.0/2123=1, 3.0/6874=1...(5) HA ASP 18 - HG3 MET 76 lone 5 72 - 7 - 309/4.9=3, 7362/3.0=1 HB2 SER 24 - HG3 MET 76 poor 5 48 - 10 - ~2565=1, ~2549=1...(5) HA ASP 18 - HG3 MET 27 lone 4 87 - 5 - HA ASP 18 - HG2 MET 27 lone 4 87 - 5 - HA VAL 69 - HG2 MET 59 lone 4 97 - 4 - HA LYS 84 - HG2 MET 27 lone 4 63 - 6 - HA LYS 84 - HG3 MET 27 lone 4 63 - 6 - HA VAL 69 - HG3 MET 76 lone 2 85 - 3 - HA LYS 84 - HG2 MET 59 lone 2 61 - 3 - HA ASP 18 - HG2 MET 59 lone 2 85 - 2 - HB2 SER 24 - HG2 MET 59 lone 2 59 - 3 - HA LYS 84 - HG3 MET 76 lone 2 50 - 3 - Peak 819 from cnoeabs.peaks (2.13, 2.54, 31.84 ppm; 3.28 A): 5 out of 36 assignments used, quality = 1.00: * HB2 MET 27 + HG2 MET 27 OK 100 100 - 100 - 2.8=100 HB2 MET 27 + HG3 MET 27 OK 100 100 - 100 - 2.8=100 HB3 MET 59 + HG2 MET 59 OK 92 92 - 100 - 3.0=100 HB3 MET 59 + HG2 MET 27 OK 53 93 - 57 - 3.0/1936=6, 1920=6...(26) HB3 MET 59 + HG3 MET 27 OK 53 93 - 57 - 3.0/1936=6, 1920=6...(26) HB2 MET 27 - HG2 MET 59 OK 41 100 - 41 - 805=5, 1.8/813=4...(18) HB2 LEU 41 - HG3 MET 27 OK 30 92 - 33 - 811/2.8=4, 835/3.3=3...(17) HB2 LEU 41 - HG2 MET 27 OK 30 92 - 33 - 811/2.8=4, 835/3.3=3...(18) HB3 GLN 83 - HG2 MET 59 OK 21 83 - 26 - ~1933=3, 1935/1.8=3...(13) HB2 GLN 83 - HG2 MET 59 OK 21 81 - 26 - ~1933=3, 1935/1.8=3...(13) HB2 MET 27 - HG3 MET 76 OK 21 89 - 23 - 805=3, 1.8/813=3...(10) HB ILE 38 - HG3 MET 27 OK 20 83 - 24 - 835/3.3=3, 811/2.8=2...(10) HB ILE 38 - HG2 MET 27 OK 20 83 - 24 - 835/3.3=3, 811/2.8=2...(10) HB3 GLU 75 - HG2 MET 27 OK 19 93 - 21 - 4.1/7066=3, 835/3.3=2...(7) HG2 ARG 16 - HG2 MET 59 OK 19 95 - 20 - ~8380=4, ~8378=2...(8) HB3 MET 59 - HG3 MET 76 OK 19 79 - 24 - 1920=3, 3.0/1899=2...(9) HB3 GLU 75 - HG3 MET 27 OK 18 93 - 20 - 4.1/7066=3, 835/3.3=2...(7) HB3 GLU 75 - HG2 MET 59 OK 17 92 - 18 - 2504/1.8=3, ~2496=2...(7) HB3 MET 82 - HG3 MET 27 OK 16 100 - 16 - 835/3.3=3, ~807=2...(6) HB3 MET 82 - HG2 MET 27 OK 16 100 - 16 - 835/3.3=3, ~807=2...(6) HB2 LEU 41 - HG2 MET 59 poor 10 90 - 11 - ~8381=1 HG2 ARG 16 - HG2 MET 27 lone 9 97 - 9 - 835/3.3=1 HG2 ARG 16 - HG3 MET 27 lone 9 96 - 9 - 835/3.3=1 HB3 MET 82 - HG2 MET 59 lone 9 99 - 9 - 2773/3.0=1 HB3 GLU 75 - HG3 MET 76 lone 7 79 - 9 - 4.1/7066=6 HB2 LEU 41 - HG3 MET 76 lone 6 77 - 8 - HB3 GLN 83 - HG2 MET 27 lone 5 85 - 6 - HB3 GLN 83 - HG3 MET 27 lone 5 85 - 6 - HB2 GLN 83 - HG2 MET 27 lone 5 83 - 6 - HB2 GLN 83 - HG3 MET 27 lone 5 83 - 6 - HB ILE 38 - HG3 MET 76 lone 4 68 - 6 - HG2 ARG 16 - HG3 MET 76 lone 4 83 - 5 - 215/4.9=1 HB3 GLN 83 - HG3 MET 76 lone 2 70 - 3 - 8930/3.9=1 HB ILE 38 - HG2 MET 59 lone 2 81 - 3 - HB2 GLN 83 - HG3 MET 76 lone 2 68 - 3 - 8930/3.9=1 HB3 MET 82 - HG3 MET 76 lone 2 89 - 2 - Peak 820 from cnoeabs.peaks (2.03, 2.54, 31.84 ppm; 3.43 A): 2 out of 36 assignments used, quality = 1.00: * HB3 MET 27 + HG2 MET 27 OK 100 100 - 100 - 2.8=100 HB3 MET 27 + HG3 MET 27 OK 100 100 - 100 - 2.8=100 HB3 MET 27 - HG2 MET 59 OK 43 100 - 43 - 813=6, 1.8/805=5...(18) HG LEU 41 - HG2 MET 27 OK 38 97 - 40 - 804/2.8=6, 836/3.3=4...(18) HG LEU 41 - HG3 MET 27 OK 38 96 - 40 - 804/2.8=6, 836/3.3=4...(18) HB3 MET 27 - HG3 MET 76 OK 23 89 - 26 - 8797/3.4=4, 813=4...(10) HB2 LYS 80 - HG3 MET 76 OK 22 72 - 31 - 8797/3.4=4, 2636/3.9=4...(11) HG3 GLU 56 - HG2 MET 59 OK 19 95 - 20 - 3.9/8991=6, ~1938=2...(8) HB3 ARG 25 - HG3 MET 27 OK 17 100 - 17 - 4.4/7550=3, 836/3.3=2...(6) HB3 ARG 25 - HG2 MET 27 OK 17 100 - 17 - 4.4/7550=3, 836/3.3=2...(6) HB3 LYS 26 - HG2 MET 27 OK 16 83 - 20 - 4.3/6308=6, 4.0/7550=4...(7) HB3 LYS 26 - HG3 MET 27 OK 16 83 - 20 - 4.3/6308=6, 4.0/7550=4...(7) HB3 GLU 40 - HG2 MET 59 OK 13 97 - 14 - ~8388=2, ~8992=2...(6) HG LEU 41 - HG2 MET 59 OK 11 95 - 11 - ~8381=2, ~8379=2...(4) HB3 ARG 25 - HG3 MET 76 OK 10 89 - 12 - 8797/3.4=4, 4.4/7550=1 HB3 ARG 25 - HG2 MET 59 lone 10 99 - 10 - 4.4/7550=1 HG3 GLU 56 - HG2 MET 27 lone 10 97 - 10 - 3.9/8991=2, 804/2.8=1 HG3 GLU 56 - HG3 MET 27 lone 10 96 - 10 - 3.9/8991=2, 804/2.8=1 HB2 LYS 80 - HG2 MET 27 poor 9 87 - 10 - 836/3.3=1, 804/2.8=1, 6307/4.9=1 HB2 LYS 80 - HG3 MET 27 poor 9 87 - 10 - 836/3.3=1, 804/2.8=1, 6307/4.9=1 HB3 GLU 40 - HG3 MET 27 lone 9 98 - 9 - 804/2.8=1, 836/3.3=1, 2.9/8991=1 HB3 GLU 40 - HG2 MET 27 lone 9 98 - 9 - 804/2.8=1, 836/3.3=1, 2.9/8991=1 HB2 GLU 72 - HG2 MET 27 poor 9 83 - 10 - 2.9/8715=1, ~8715=1 HB2 GLU 72 - HG3 MET 27 poor 9 83 - 10 - 2.9/8715=1 HG LEU 41 - HG3 MET 76 lone 7 83 - 9 - HB3 LYS 26 - HG2 MET 59 lone 6 81 - 7 - 4.3/6308=3, 4.0/7550=2 HB3 LYS 26 - HG3 MET 76 lone 6 68 - 8 - 8797/3.4=2, 4.0/7550=1 HB3 GLU 14 - HG3 MET 76 lone 5 57 - 8 - 3.0/2560=1, 3.0/2560=1 HB2 LYS 80 - HG2 MET 59 lone 4 85 - 5 - HG3 GLU 56 - HG3 MET 76 lone 4 83 - 5 - 8797/3.4=2 HB3 GLU 14 - HG2 MET 59 lone 4 69 - 5 - HB3 GLU 40 - HG3 MET 76 lone 3 85 - 3 - HB2 GLU 72 - HG2 MET 59 lone 2 81 - 3 - HB3 GLU 14 - HG2 MET 27 lone 2 71 - 2 - HB3 GLU 14 - HG3 MET 27 lone 2 71 - 2 - HB2 GLU 72 - HG3 MET 76 lone 1 68 - 2 - Peak 821 from cnoeabs.peaks (2.54, 2.54, 31.84 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 MET 27 + HG2 MET 27 OK 100 100 - 100 HG3 MET 27 + HG3 MET 27 OK 100 100 - 100 HG2 MET 59 + HG2 MET 59 OK 99 99 - 100 HG3 MET 76 + HG3 MET 76 OK 89 89 - 100 Peak 822 from cnoeabs.peaks (2.54, 2.54, 31.84 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 MET 27 + HG3 MET 27 OK 100 100 - 100 HG2 MET 27 + HG2 MET 27 OK 100 100 - 100 HG2 MET 59 + HG2 MET 59 OK 98 98 - 100 HG3 MET 76 + HG3 MET 76 OK 88 88 - 100 Reference assignment not found: HG3 MET 27 - HG2 MET 27 Peak 823 from cnoeabs.peaks (2.10, 2.54, 31.84 ppm; 3.38 A): 2 out of 36 assignments used, quality = 1.00: * QE MET 27 + HG2 MET 27 OK 100 100 - 100 - 3.3=100 QE MET 27 + HG3 MET 27 OK 100 100 - 100 - 3.3=100 HB2 LEU 41 - HG3 MET 27 OK 34 90 - 38 - 815/2.8=6, 807/2.8=5...(20) HB2 LEU 41 - HG2 MET 27 OK 34 90 - 38 - 815/2.8=6, 807/2.8=5...(20) QE MET 27 - HG2 MET 59 OK 32 100 - 32 - 837=6, 835/3.0=5...(12) HB3 PRO 43 - HG2 MET 59 OK 29 81 - 36 - ~1912=4, ~1934=3...(18) HB ILE 38 - HG3 MET 27 OK 29 96 - 30 - 815/2.8=4, 807/2.8=4...(12) HB ILE 38 - HG2 MET 27 OK 28 97 - 30 - 815/2.8=4, 807/2.8=4...(12) HB2 MET 82 - HG3 MET 27 OK 20 99 - 20 - 807/2.8=4, 815/2.8=3...(8) HB2 MET 82 - HG2 MET 27 OK 20 99 - 20 - 807/2.8=4, 815/2.8=3...(8) HB3 GLU 75 - HG2 MET 27 OK 20 89 - 23 - 4.1/7066=3, 807/2.8=2...(7) HB3 GLU 75 - HG3 MET 27 OK 19 88 - 22 - 4.1/7066=3, 807/2.8=2...(7) QE MET 27 - HG3 MET 76 OK 18 89 - 20 - 837=3, 7557/3.9=2...(9) HB3 GLU 75 - HG2 MET 59 OK 15 87 - 18 - 2504/1.8=3, ~2496=2...(7) HB3 MET 82 - HG3 MET 27 OK 10 65 - 16 - ~807=2, 807/2.8=2...(6) HB3 MET 82 - HG2 MET 27 OK 10 65 - 15 - ~807=2, 807/2.8=2...(6) HB2 MET 82 - HG2 MET 59 lone 9 99 - 9 - 2761/3.0=1 HB2 LEU 41 - HG2 MET 59 lone 8 89 - 9 - ~8381=1, 3.1/7976=1 HB2 LEU 41 - HG3 MET 76 lone 7 76 - 9 - HB3 GLU 75 - HG3 MET 76 lone 7 74 - 9 - 4.1/7066=6 HB3 GLU 13 - HG3 MET 27 lone 6 98 - 6 - 807/2.8=1 HB3 GLU 13 - HG2 MET 27 lone 6 98 - 6 - 807/2.8=1 HB ILE 38 - HG3 MET 76 lone 6 83 - 7 - HB3 PRO 43 - HG2 MET 27 lone 5 83 - 6 - HB3 PRO 43 - HG3 MET 27 lone 5 83 - 6 - HB3 MET 82 - HG2 MET 59 lone 4 64 - 6 - HB ILE 38 - HG2 MET 59 lone 3 95 - 3 - HG3 GLU 13 - HG2 MET 27 lone 3 73 - 4 - HG3 GLU 13 - HG3 MET 27 lone 3 73 - 4 - HB3 PRO 43 - HG3 MET 76 lone 2 68 - 4 - HB3 GLU 13 - HG2 MET 59 lone 2 97 - 2 - HB2 MET 82 - HG3 MET 76 lone 1 88 - 2 - HB3 GLU 13 - HG3 MET 76 lone 1 85 - 1 - HG3 GLU 13 - HG2 MET 59 lone 1 72 - 1 - HB3 MET 82 - HG3 MET 76 lone 1 53 - 2 - HG3 GLU 13 - HG3 MET 76 lone 0 60 - 1 - Peak 824 from cnoeabs.peaks (8.93, 2.54, 31.84 ppm; 4.93 A): 2 out of 4 assignments used, quality = 1.00: * H ASN 28 + HG2 MET 27 OK 100 100 - 100 - 4.9=100 H ASN 28 + HG3 MET 27 OK 100 100 - 100 - 4.9=100 H ASN 28 - HG2 MET 59 OK 36 100 - 36 - 6313/5.0=6, 6317=6...(8) H ASN 28 - HG3 MET 76 OK 14 89 - 16 - 4.2/813=3, 4.2/805=3...(6) Peak 825 from cnoeabs.peaks (7.62, 2.54, 31.84 ppm; 3.61 A): 5 out of 16 assignments used, quality = 1.00: * H MET 27 + HG3 MET 27 OK 79 100 - 79 - 4.9=40, 6306/2.8=15...(16) H MET 27 + HG2 MET 27 OK 79 100 - 79 - 4.9=40, 6306/2.8=15...(16) H MET 59 + HG2 MET 59 OK 63 92 - 69 - 5.0=37, 6780/1.8=21...(10) H MET 59 + HG3 MET 27 OK 57 95 - 60 - 6779=12, 6779/1.8=9...(18) H MET 59 + HG2 MET 27 OK 57 94 - 60 - 6779=12, 6779/1.8=9...(18) H MET 27 - HG2 MET 59 OK 42 99 - 42 - 6308=8, 1932/1.8=8...(13) H MET 59 - HG3 MET 76 OK 19 80 - 23 - 6779=5, 3.0/1899=3...(9) H MET 27 - HG3 MET 76 OK 15 89 - 16 - 6308=3, 7555/3.9=2...(7) HE22 GLN 83 - HG2 MET 59 OK 14 71 - 19 - 1932/1.8=5, 1916/3.0=3...(8) HD22 ASN 12 - HG3 MET 27 OK 11 97 - 11 - 833/3.3=2, 809/2.8=2...(5) HD22 ASN 12 - HG2 MET 27 OK 11 96 - 11 - 833/3.3=2, 809/2.8=2...(5) HD22 ASN 12 - HG2 MET 59 lone 8 94 - 8 - 1932/1.8=2, 1916/3.0=1...(4) HE22 GLN 83 - HG3 MET 27 lone 5 73 - 6 - HE22 GLN 83 - HG2 MET 27 lone 5 73 - 6 - HD22 ASN 12 - HG3 MET 76 lone 1 82 - 2 - HE22 GLN 83 - HG3 MET 76 lone 1 59 - 2 - Peak 826 from cnoeabs.peaks (4.33, 2.54, 31.84 ppm; 3.47 A): 4 out of 24 assignments used, quality = 0.99: * HA MET 27 + HG3 MET 27 OK 86 100 - 86 - 4.1=61, 800/4.9=13...(19) HA MET 27 + HG2 MET 27 OK 86 100 - 86 - 4.1=61, 800/4.9=13...(19) HA GLU 64 + HG2 MET 27 OK 46 100 - 46 - 2107=5, 810/2.8=5...(17) HA GLU 64 + HG3 MET 27 OK 46 100 - 46 - 810/2.8=5, 802/2.8=5...(17) HA MET 27 - HG2 MET 59 OK 38 99 - 38 - 797=5, 2.9/6308=5...(17) HA VAL 69 - HG3 MET 27 OK 36 98 - 37 - 834/3.3=5, ~7572=5...(14) HA VAL 69 - HG2 MET 27 OK 36 98 - 37 - 834/3.3=5, ~7572=5...(14) HB2 SER 24 - HG3 MET 27 OK 23 60 - 39 - 3.0/8979=6, ~8976=4...(14) HB2 SER 24 - HG2 MET 27 OK 23 60 - 39 - 3.0/8979=6, ~8976=4...(14) HA MET 27 - HG3 MET 76 OK 13 89 - 14 - 3.0/813=2, 3.0/805=2...(5) HA GLU 64 - HG2 MET 59 lone 9 99 - 9 - 3.0/6874=2, 3.6/6882=1...(5) HA GLU 64 - HG3 MET 76 poor 9 89 - 10 - 3.0/2123=1, 3.0/6874=1...(4) HA ASP 18 - HG3 MET 76 lone 5 71 - 7 - 309/4.9=3, 7362/3.0=1 HB2 SER 24 - HG3 MET 76 poor 5 47 - 10 - ~2565=1, ~2549=1...(5) HA ASP 18 - HG3 MET 27 lone 4 87 - 5 - HA ASP 18 - HG2 MET 27 lone 4 87 - 5 - HA VAL 69 - HG2 MET 59 lone 4 96 - 4 - HA LYS 84 - HG2 MET 27 lone 4 63 - 6 - HA LYS 84 - HG3 MET 27 lone 4 63 - 6 - HA VAL 69 - HG3 MET 76 lone 2 84 - 3 - HA LYS 84 - HG2 MET 59 lone 2 60 - 3 - HA ASP 18 - HG2 MET 59 lone 2 84 - 2 - HB2 SER 24 - HG2 MET 59 lone 2 58 - 3 - HA LYS 84 - HG3 MET 76 lone 2 50 - 3 - Peak 827 from cnoeabs.peaks (2.13, 2.54, 31.84 ppm; 3.28 A): 5 out of 36 assignments used, quality = 1.00: * HB2 MET 27 + HG3 MET 27 OK 100 100 - 100 - 2.8=100 HB2 MET 27 + HG2 MET 27 OK 100 100 - 100 - 2.8=100 HB3 MET 59 + HG2 MET 59 OK 91 91 - 100 - 3.0=100 HB3 MET 59 + HG3 MET 27 OK 53 93 - 57 - 3.0/1936=6, 1920=6...(26) HB3 MET 59 + HG2 MET 27 OK 53 93 - 57 - 3.0/1936=6, 1920=6...(26) HB2 MET 27 - HG2 MET 59 OK 40 99 - 41 - 805=5, 1.8/813=4...(18) HB2 LEU 41 - HG3 MET 27 OK 31 92 - 34 - 811/2.8=4, 3.1/7976=3...(17) HB2 LEU 41 - HG2 MET 27 OK 30 92 - 33 - 811/2.8=4, 835/3.3=3...(17) HB3 GLN 83 - HG2 MET 59 OK 21 82 - 26 - ~1933=3, 1935/1.8=3...(13) HB2 GLN 83 - HG2 MET 59 OK 20 80 - 26 - ~1933=3, 1935/1.8=3...(13) HB2 MET 27 - HG3 MET 76 OK 20 89 - 23 - 805=3, 1.8/813=3...(10) HB ILE 38 - HG3 MET 27 OK 20 83 - 24 - 835/3.3=3, 811/2.8=2...(10) HB ILE 38 - HG2 MET 27 OK 20 83 - 24 - 835/3.3=3, 811/2.8=2...(10) HB3 GLU 75 - HG2 MET 27 OK 19 93 - 21 - 4.1/7066=3, 835/3.3=2...(7) HG2 ARG 16 - HG2 MET 59 OK 19 94 - 20 - ~8380=4, ~8378=2...(8) HB3 GLU 75 - HG3 MET 27 OK 19 93 - 20 - 4.1/7066=3, 835/3.3=2...(7) HB3 MET 59 - HG3 MET 76 OK 19 78 - 24 - 1920=3, 3.0/1899=2...(9) HB3 GLU 75 - HG2 MET 59 OK 17 91 - 18 - 2504/1.8=3, ~2496=2...(7) HB3 MET 82 - HG3 MET 27 OK 16 100 - 16 - 835/3.3=3, ~807=2...(6) HB3 MET 82 - HG2 MET 27 OK 16 100 - 16 - 835/3.3=3, ~807=2...(6) HB2 LEU 41 - HG2 MET 59 poor 10 89 - 11 - ~8381=1, 3.1/7976=1 HG2 ARG 16 - HG3 MET 27 lone 9 97 - 9 - 835/3.3=1 HG2 ARG 16 - HG2 MET 27 lone 9 96 - 9 - 835/3.3=1 HB3 MET 82 - HG2 MET 59 lone 9 98 - 9 - 2773/3.0=1 HB3 GLU 75 - HG3 MET 76 lone 7 78 - 9 - 4.1/7066=6 HB2 LEU 41 - HG3 MET 76 lone 6 77 - 8 - HB3 GLN 83 - HG3 MET 27 lone 5 85 - 6 - HB3 GLN 83 - HG2 MET 27 lone 5 85 - 6 - HB2 GLN 83 - HG3 MET 27 lone 5 83 - 6 - HB2 GLN 83 - HG2 MET 27 lone 5 83 - 6 - HB ILE 38 - HG3 MET 76 lone 4 67 - 6 - HG2 ARG 16 - HG3 MET 76 lone 4 82 - 5 - 215/4.9=1 HB3 GLN 83 - HG3 MET 76 lone 2 69 - 3 - 8930/3.9=1 HB ILE 38 - HG2 MET 59 lone 2 80 - 3 - HB2 GLN 83 - HG3 MET 76 lone 2 67 - 3 - 8930/3.9=1 HB3 MET 82 - HG3 MET 76 lone 1 88 - 2 - Peak 828 from cnoeabs.peaks (2.03, 2.54, 31.84 ppm; 3.43 A): 2 out of 36 assignments used, quality = 1.00: * HB3 MET 27 + HG3 MET 27 OK 100 100 - 100 - 2.8=100 HB3 MET 27 + HG2 MET 27 OK 100 100 - 100 - 2.8=100 HB3 MET 27 - HG2 MET 59 OK 43 99 - 43 - 813=6, 1.8/805=5...(18) HG LEU 41 - HG3 MET 27 OK 38 97 - 40 - 804/2.8=6, 836/3.3=4...(18) HG LEU 41 - HG2 MET 27 OK 38 96 - 40 - 804/2.8=6, 836/3.3=4...(18) HB3 MET 27 - HG3 MET 76 OK 23 89 - 26 - 8797/3.4=4, 813=4...(10) HB2 LYS 80 - HG3 MET 76 OK 22 71 - 31 - 8797/3.4=4, 2636/3.9=4...(11) HG3 GLU 56 - HG2 MET 59 OK 18 94 - 20 - 3.9/8991=6, ~1938=2...(8) HB3 ARG 25 - HG3 MET 27 OK 17 100 - 17 - 4.4/7550=3, 836/3.3=2...(6) HB3 ARG 25 - HG2 MET 27 OK 17 100 - 17 - 4.4/7550=3, 836/3.3=2...(6) HB3 LYS 26 - HG3 MET 27 OK 16 83 - 20 - 4.3/6308=6, 4.0/7550=4...(7) HB3 LYS 26 - HG2 MET 27 OK 16 83 - 20 - 4.3/6308=6, 4.0/7550=4...(7) HB3 GLU 40 - HG2 MET 59 OK 13 96 - 14 - ~8388=2, ~8992=2...(6) HG LEU 41 - HG2 MET 59 OK 11 94 - 11 - ~8381=2, ~8379=2...(4) HB3 ARG 25 - HG3 MET 76 OK 10 88 - 12 - 8797/3.4=4, 4.4/7550=1 HB3 ARG 25 - HG2 MET 59 lone 10 98 - 10 - 4.4/7550=2 HG3 GLU 56 - HG2 MET 27 lone 10 96 - 10 - 3.9/8991=2, 804/2.8=1 HG3 GLU 56 - HG3 MET 27 lone 10 97 - 10 - 3.9/8991=2, 804/2.8=1 HB2 LYS 80 - HG3 MET 27 poor 9 87 - 10 - 836/3.3=1, 804/2.8=1, 6307/4.9=1 HB2 LYS 80 - HG2 MET 27 poor 9 87 - 10 - 836/3.3=1, 804/2.8=1, 6307/4.9=1 HB3 GLU 40 - HG3 MET 27 lone 9 98 - 9 - 804/2.8=1, 836/3.3=1, 2.9/8991=1 HB3 GLU 40 - HG2 MET 27 lone 9 98 - 9 - 804/2.8=1, 836/3.3=1, 2.9/8991=1 HB2 GLU 72 - HG3 MET 27 poor 9 83 - 10 - 2.9/8715=1 HB2 GLU 72 - HG2 MET 27 poor 9 83 - 10 - 2.9/8715=1, ~8715=1 HG LEU 41 - HG3 MET 76 lone 7 82 - 9 - HB3 LYS 26 - HG2 MET 59 lone 6 80 - 7 - 4.3/6308=3, 4.0/7550=2 HB3 LYS 26 - HG3 MET 76 lone 6 67 - 8 - 8797/3.4=2, 4.0/7550=1 HB3 GLU 14 - HG3 MET 76 lone 5 57 - 8 - 3.0/2560=1, 3.0/2560=1 HB2 LYS 80 - HG2 MET 59 lone 4 84 - 5 - HG3 GLU 56 - HG3 MET 76 lone 4 82 - 5 - 8797/3.4=2 HB3 GLU 14 - HG2 MET 59 lone 4 68 - 5 - HB3 GLU 40 - HG3 MET 76 lone 2 84 - 3 - HB2 GLU 72 - HG2 MET 59 lone 2 80 - 3 - HB3 GLU 14 - HG2 MET 27 lone 2 71 - 2 - HB3 GLU 14 - HG3 MET 27 lone 2 71 - 2 - HB2 GLU 72 - HG3 MET 76 lone 1 67 - 2 - Peak 829 from cnoeabs.peaks (2.54, 2.54, 31.84 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 MET 27 + HG3 MET 27 OK 100 100 - 100 HG2 MET 27 + HG2 MET 27 OK 100 100 - 100 HG2 MET 59 + HG2 MET 59 OK 98 98 - 100 HG3 MET 76 + HG3 MET 76 OK 88 88 - 100 Reference assignment not found: HG2 MET 27 - HG3 MET 27 Peak 830 from cnoeabs.peaks (2.54, 2.54, 31.84 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 MET 27 + HG3 MET 27 OK 100 100 - 100 HG2 MET 27 + HG2 MET 27 OK 100 100 - 100 HG2 MET 59 + HG2 MET 59 OK 97 97 - 100 HG3 MET 76 + HG3 MET 76 OK 87 87 - 100 Peak 831 from cnoeabs.peaks (2.10, 2.54, 31.84 ppm; 3.38 A): 2 out of 36 assignments used, quality = 1.00: * QE MET 27 + HG3 MET 27 OK 100 100 - 100 - 3.3=100 QE MET 27 + HG2 MET 27 OK 100 100 - 100 - 3.3=100 HB2 LEU 41 - HG3 MET 27 OK 34 90 - 38 - 815/2.8=6, 807/2.8=5...(20) HB2 LEU 41 - HG2 MET 27 OK 34 90 - 38 - 815/2.8=6, 807/2.8=5...(20) QE MET 27 - HG2 MET 59 OK 32 99 - 32 - 837=6, 835/3.0=5...(12) HB ILE 38 - HG3 MET 27 OK 29 97 - 30 - 815/2.8=4, 807/2.8=4...(12) HB3 PRO 43 - HG2 MET 59 OK 29 80 - 36 - ~1912=4, ~1934=3...(18) HB ILE 38 - HG2 MET 27 OK 29 96 - 30 - 815/2.8=4, 807/2.8=4...(12) HB2 MET 82 - HG3 MET 27 OK 20 99 - 20 - 807/2.8=4, 815/2.8=3...(8) HB2 MET 82 - HG2 MET 27 OK 20 99 - 20 - 807/2.8=4, 815/2.8=3...(8) HB3 GLU 75 - HG2 MET 27 OK 20 88 - 23 - 4.1/7066=3, 807/2.8=2...(7) HB3 GLU 75 - HG3 MET 27 OK 20 89 - 22 - 4.1/7066=3, 807/2.8=2...(7) QE MET 27 - HG3 MET 76 OK 18 89 - 20 - 837=3, 7557/3.9=2...(9) HB3 GLU 75 - HG2 MET 59 OK 15 86 - 18 - 2504/1.8=3, ~2496=2...(7) HB3 MET 82 - HG3 MET 27 OK 10 65 - 16 - ~807=2, 807/2.8=2...(6) HB3 MET 82 - HG2 MET 27 OK 10 65 - 16 - ~807=2, 807/2.8=2...(6) HB2 MET 82 - HG2 MET 59 lone 9 98 - 9 - 2761/3.0=1 HB2 LEU 41 - HG2 MET 59 lone 8 88 - 9 - ~8381=1, 3.1/7976=1 HB2 LEU 41 - HG3 MET 76 lone 7 75 - 9 - HB3 GLU 75 - HG3 MET 76 lone 7 73 - 9 - 4.1/7066=6 HB3 GLU 13 - HG3 MET 27 lone 6 98 - 6 - 807/2.8=1 HB3 GLU 13 - HG2 MET 27 lone 6 98 - 6 - 807/2.8=1 HB ILE 38 - HG3 MET 76 lone 6 82 - 7 - HB3 PRO 43 - HG3 MET 27 lone 5 83 - 6 - HB3 PRO 43 - HG2 MET 27 lone 5 83 - 6 - HB3 MET 82 - HG2 MET 59 lone 4 63 - 6 - HB ILE 38 - HG2 MET 59 lone 3 94 - 3 - HG3 GLU 13 - HG3 MET 27 lone 3 73 - 4 - HG3 GLU 13 - HG2 MET 27 lone 3 73 - 4 - HB3 PRO 43 - HG3 MET 76 lone 2 67 - 4 - HB3 GLU 13 - HG2 MET 59 lone 2 96 - 2 - HB2 MET 82 - HG3 MET 76 lone 1 87 - 2 - HB3 GLU 13 - HG3 MET 76 lone 1 84 - 1 - HG3 GLU 13 - HG2 MET 59 lone 1 71 - 1 - HB3 MET 82 - HG3 MET 76 lone 1 52 - 2 - HG3 GLU 13 - HG3 MET 76 lone 0 59 - 1 - Peak 832 from cnoeabs.peaks (8.93, 2.54, 31.84 ppm; 4.93 A): 2 out of 4 assignments used, quality = 1.00: * H ASN 28 + HG3 MET 27 OK 100 100 - 100 - 4.9=100 H ASN 28 + HG2 MET 27 OK 100 100 - 100 - 4.9=100 H ASN 28 - HG2 MET 59 OK 36 99 - 36 - 6313/5.0=6, 6317=6...(8) H ASN 28 - HG3 MET 76 OK 14 89 - 16 - 4.2/813=3, 4.2/805=3...(6) Peak 833 from cnoeabs.peaks (7.62, 2.10, 17.36 ppm; 4.31 A): 2 out of 4 assignments used, quality = 0.96: * H MET 27 + QE MET 27 OK 87 100 - 87 - 5.5=47, 4.7/840=19...(20) H MET 59 + QE MET 27 OK 72 95 - 76 - 3.6/7558=22, 3.6/7559=22...(16) HD22 ASN 12 - QE MET 27 OK 20 97 - 20 - 3.5/7560=4, 5.7/7572=2...(7) HE22 GLN 83 - QE MET 27 poor 8 73 - 10 - 6.4/7173=1 Peak 834 from cnoeabs.peaks (4.33, 2.10, 17.36 ppm; 3.98 A): 3 out of 6 assignments used, quality = 0.94: * HA MET 27 + QE MET 27 OK 82 100 - 82 - 5.4=40, 3.6/840=20...(14) HA VAL 69 + QE MET 27 OK 47 98 - 48 - 3.2/7581=14, 3.0/7572=13...(11) HA GLU 64 + QE MET 27 OK 38 100 - 38 - 3.0/7563=7, 802/4.3=5...(12) HB2 SER 24 - QE MET 27 OK 28 60 - 47 - 3.0/8978=15, 1.8/7557=9...(13) HA ASP 18 - QE MET 27 lone 5 87 - 6 - HA LYS 84 - QE MET 27 lone 4 63 - 6 - 3.0/7567=1 Peak 835 from cnoeabs.peaks (2.13, 2.10, 17.36 ppm; 2.40 A): 2 out of 9 assignments used, quality = 0.48: * HB2 MET 27 + QE MET 27 OK 39 100 - 39 - 4.3=18, 1.8/836=10...(5) HB3 MET 59 + QE MET 27 OK 14 93 - 15 - 3.8/833=3, 1920/3.3=2...(5) HB2 LEU 41 - QE MET 27 poor 10 92 - 11 - 3.0/836=2, 1.8/1400=1, 811/4.3=1 HB3 MET 82 - QE MET 27 lone 8 100 - 8 - 2769=2 HB ILE 38 - QE MET 27 lone 8 83 - 10 - 3.0/7581=2, 2.1/1304=1 HB3 GLU 75 - QE MET 27 lone 7 93 - 7 - 3.0/7559=1 HG2 ARG 16 - QE MET 27 lone 4 97 - 4 - 3.9/7564=1 HB3 GLN 83 - QE MET 27 lone 2 85 - 2 - HB2 GLN 83 - QE MET 27 lone 2 83 - 2 - Peak 836 from cnoeabs.peaks (2.03, 2.10, 17.36 ppm; 3.07 A): 3 out of 9 assignments used, quality = 0.75: * HB3 MET 27 + QE MET 27 OK 64 100 - 64 - 4.3=37, 1.8/835=18...(9) HG LEU 41 + QE MET 27 OK 21 97 - 22 - 3.0/835=3, 804/4.3=3...(9) HB3 ARG 25 + QE MET 27 OK 11 100 - 11 - 4.0/7565=5, 6307/5.5=1 HB3 LYS 26 - QE MET 27 poor 9 83 - 11 - 4.3/6310=6 HB2 LYS 80 - QE MET 27 lone 6 87 - 7 - 4.7/7568=1 HB3 GLU 40 - QE MET 27 lone 6 98 - 6 - HG3 GLU 56 - QE MET 27 lone 5 97 - 5 - HB2 GLU 72 - QE MET 27 lone 5 83 - 5 - 2.9/7556=2 HB3 GLU 14 - QE MET 27 lone 1 71 - 1 - Peak 837 from cnoeabs.peaks (2.54, 2.10, 17.36 ppm; 3.34 A): 2 out of 5 assignments used, quality = 1.00: * HG2 MET 27 + QE MET 27 OK 100 100 - 100 - 3.3=100 HG3 MET 27 + QE MET 27 OK 100 100 - 100 - 3.3=100 HG2 MET 59 - QE MET 27 OK 30 100 - 31 - 3.0/835=5, 5.0/833=4...(12) HG3 MET 76 - QE MET 27 OK 18 100 - 18 - 3.9/7557=2, ~2553=2...(9) HG3 GLU 64 - QE MET 27 OK 15 89 - 17 - 4.1/834=3, 4.9/7563=3...(9) Peak 838 from cnoeabs.peaks (2.54, 2.10, 17.36 ppm; 3.34 A): 2 out of 6 assignments used, quality = 1.00: * HG3 MET 27 + QE MET 27 OK 100 100 - 100 - 3.3=100 HG2 MET 27 + QE MET 27 OK 100 100 - 100 - 3.3=100 HG2 MET 59 - QE MET 27 OK 30 99 - 31 - 3.0/835=5, 5.0/833=4...(12) HG3 MET 76 - QE MET 27 OK 18 100 - 18 - 3.9/7557=2, ~2553=2...(9) HG3 GLU 64 - QE MET 27 OK 15 85 - 17 - 4.1/834=3, 4.9/7563=3...(9) HG3 GLU 75 - QE MET 27 poor 9 57 - 15 - 3.0/835=2, 4.1/7559=2...(4) Peak 839 from cnoeabs.peaks (2.10, 2.10, 17.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 27 + QE MET 27 OK 100 100 - 100 Peak 840 from cnoeabs.peaks (8.93, 2.10, 17.36 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.82: * H ASN 28 + QE MET 27 OK 82 100 - 83 - 800/5.4=23, 6319=22...(14) Peak 841 from cnoeabs.peaks (8.93, 4.89, 51.74 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 28 + HA ASN 28 OK 100 100 - 100 - 2.9=100 Peak 842 from cnoeabs.peaks (4.89, 4.89, 51.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 28 + HA ASN 28 OK 100 100 - 100 Peak 843 from cnoeabs.peaks (3.02, 4.89, 51.74 ppm; 3.19 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 28 + HA ASN 28 OK 100 100 - 100 - 3.0=100 HB3 ASN 12 - HA ASN 28 OK 33 97 - 34 - 849=9, 857/3.0=6...(10) HB2 TYR 60 - HA ASN 28 OK 24 97 - 24 - 849=4, 857/3.0=4...(10) Peak 844 from cnoeabs.peaks (2.75, 4.89, 51.74 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 28 + HA ASN 28 OK 100 100 - 100 - 3.0=100 HB2 PHE 74 - HA ASN 28 OK 24 97 - 25 - 6322/2.9=5, 6336/4.3=4...(9) HE3 LYS 21 - HA ASN 28 OK 11 97 - 11 - 6322/2.9=2, 6342/3.6=2...(5) Peak 846 from cnoeabs.peaks (7.26, 4.89, 51.74 ppm; 4.82 A): 1 out of 5 assignments used, quality = 1.00: * HD22 ASN 28 + HA ASN 28 OK 100 100 - 100 - 4.3=100 QE PHE 74 - HA ASN 28 OK 32 89 - 37 - 860/3.0=7, 6324/2.9=7...(10) H ILE 33 - HA ASN 28 OK 17 100 - 17 - 6324/2.9=3, 7616/7618=3...(7) HE ARG 63 - HA ASN 28 lone 6 95 - 7 - 860/3.0=1, 6324/2.9=1, 853/3.0=1 HE ARG 16 - HA ASN 28 lone 3 60 - 4 - 6324/2.9=1 Peak 847 from cnoeabs.peaks (8.34, 4.89, 51.74 ppm; 2.98 A): 1 out of 3 assignments used, quality = 0.73: * H LEU 29 + HA ASN 28 OK 73 100 - 73 - 3.6=58, 6325/2.9=8...(7) H ALA 57 - HA ASN 28 poor 10 92 - 11 - 6325/2.9=2, 861/3.0=2...(4) H MET 82 - HA ASN 28 lone 8 99 - 8 - 6325/2.9=2, 861/3.0=1 Peak 848 from cnoeabs.peaks (8.93, 3.02, 37.41 ppm; 3.69 A): 2 out of 3 assignments used, quality = 0.95: * H ASN 28 + HB2 ASN 28 OK 93 100 - 93 - 3.9=82, 855/1.8=39...(8) H ASN 28 + HB3 ASN 12 OK 31 92 - 34 - 6321=11, 2.9/849=7...(9) H ASN 28 - HB2 TYR 60 OK 12 56 - 22 - 6321=7, 2.9/843=5...(6) Peak 849 from cnoeabs.peaks (4.89, 3.02, 37.41 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 28 + HB2 ASN 28 OK 100 100 - 100 - 3.0=100 HA ASN 28 - HB3 ASN 12 OK 37 92 - 40 - 843=10, 3.0/857=7...(10) HA ASN 28 - HB2 TYR 60 OK 17 56 - 31 - 843=8, 3.0/857=5...(11) Peak 850 from cnoeabs.peaks (3.02, 3.02, 37.41 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASN 28 + HB2 ASN 28 OK 100 100 - 100 HB3 ASN 12 + HB3 ASN 12 OK 86 86 - 100 HB2 TYR 60 + HB2 TYR 60 OK 51 51 - 100 Peak 851 from cnoeabs.peaks (2.75, 3.02, 37.41 ppm; 2.49 A): 1 out of 9 assignments used, quality = 1.00: * HB3 ASN 28 + HB2 ASN 28 OK 100 100 - 100 - 1.8=100 HB3 ASN 28 - HB3 ASN 12 OK 28 92 - 30 - 857=10, ~85=3, ~91=3...(13) HB2 PHE 74 - HB2 ASN 28 OK 14 97 - 14 - 844/3.0=2, 6336/3.5=2...(6) HB3 ASN 28 - HB2 TYR 60 OK 12 56 - 21 - 857=6, ~1969=2...(9) HE3 LYS 21 - HB2 ASN 28 lone 6 97 - 6 - 844/3.0=1 HB2 PHE 74 - HB2 TYR 60 lone 2 51 - 4 - HB2 PHE 74 - HB3 ASN 12 lone 2 87 - 2 - HE3 LYS 21 - HB3 ASN 12 lone 1 87 - 1 - HE3 LYS 21 - HB2 TYR 60 lone 1 51 - 1 - Peak 852 from cnoeabs.peaks (6.83, 3.02, 37.41 ppm; 4.00 A): 2 out of 12 assignments used, quality = 1.00: * HD21 ASN 28 + HB2 ASN 28 OK 100 100 - 100 - 3.5=100 HD21 ASN 12 + HB3 ASN 12 OK 50 50 - 100 - 3.5=100 HD21 ASN 28 - HB3 ASN 12 OK 44 92 - 48 - 6329=12, 1.7/6335=10...(13) HD21 ASN 12 - HB2 ASN 28 OK 22 60 - 36 - 3.5/85=9, 1.7/6035=9...(8) HD21 ASN 28 - HB2 TYR 60 OK 20 56 - 37 - 6329=9, 1.7/6335=7...(13) HD2 HIS 68 - HB2 ASN 28 OK 17 73 - 23 - 4.7/7597=13, 859/1.8=5...(5) HE21 GLN 83 - HB2 ASN 28 lone 6 65 - 9 - 859/1.8=2, 6329=1, 1.7/94=1 HD2 HIS 68 - HB3 ASN 12 lone 5 62 - 8 - 4.7/7597=5 HE21 GLN 83 - HB3 ASN 12 lone 5 55 - 8 - ~87=2, 1.7/94=1, 6329=1 HD21 ASN 12 - HB2 TYR 60 poor 3 27 - 11 - 1.7/6035=4, 3.5/85=2...(5) HD2 HIS 68 - HB2 TYR 60 lone 2 34 - 6 - 4.7/8598=3 HE21 GLN 83 - HB2 TYR 60 lone 1 30 - 2 - Peak 853 from cnoeabs.peaks (7.26, 3.02, 37.41 ppm; 3.94 A): 1 out of 15 assignments used, quality = 1.00: * HD22 ASN 28 + HB2 ASN 28 OK 100 100 - 100 - 3.5=100 HD22 ASN 28 - HB3 ASN 12 OK 44 92 - 48 - 6335=12, 1.7/6329=9...(14) QE PHE 74 - HB2 ASN 28 OK 25 89 - 28 - 860/1.8=7, 846/3.0=4...(9) HD22 ASN 28 - HB2 TYR 60 OK 20 56 - 36 - 6335=8, 1.7/6329=6...(13) HE ARG 63 - HB2 TYR 60 OK 16 48 - 33 - ~8488=7, 7685/1.8=7...(8) H ILE 33 - HB2 ASN 28 OK 12 100 - 12 - 860/1.8=3, 846/3.0=2...(5) HE ARG 63 - HB2 ASN 28 lone 6 95 - 6 - 860/1.8=1 QE PHE 74 - HB2 TYR 60 lone 4 44 - 9 - ~1971=2, 5564/2.5=1, ~1952=1 QE PHE 74 - HB3 ASN 12 lone 3 77 - 4 - H ILE 33 - HB3 ASN 12 lone 2 91 - 3 - HE ARG 16 - HB2 ASN 28 lone 2 60 - 3 - HE ARG 63 - HB3 ASN 12 lone 2 83 - 2 - H ILE 33 - HB2 TYR 60 lone 2 54 - 3 - HE ARG 16 - HB3 ASN 12 lone 1 50 - 1 - HE ARG 16 - HB2 TYR 60 lone 0 27 - 1 - Peak 854 from cnoeabs.peaks (8.34, 3.02, 37.41 ppm; 4.58 A): 1 out of 9 assignments used, quality = 1.00: * H LEU 29 + HB2 ASN 28 OK 100 100 - 100 - 4.3=100 H ALA 57 - HB2 TYR 60 OK 30 46 - 66 - 3.0/1876=22, ~1877=19...(10) H LEU 29 - HB3 ASN 12 OK 26 92 - 29 - 3.6/849=9, 6341=8...(4) H ALA 57 - HB2 ASN 28 OK 24 92 - 26 - 3.0/1876=7, 861/1.8=6...(5) H MET 82 - HB2 ASN 28 OK 19 99 - 19 - 861/1.8=5, 6325/3.9=4...(5) H MET 82 - HB3 ASN 12 OK 13 89 - 15 - 7163/3.0=5, ~83=3, 3.0/90=3 H LEU 29 - HB2 TYR 60 OK 12 56 - 21 - 3.6/843=6, 6341=6...(4) H ALA 57 - HB3 ASN 12 lone 7 80 - 9 - 6755/3.5=2, 3.0/1876=2 H MET 82 - HB2 TYR 60 lone 3 53 - 5 - 1871/1876=1 Peak 855 from cnoeabs.peaks (8.93, 2.75, 37.41 ppm; 3.52 A): 1 out of 1 assignment used, quality = 0.86: * H ASN 28 + HB3 ASN 28 OK 86 100 - 86 - 3.9=71, 6321/1.8=25...(7) Peak 856 from cnoeabs.peaks (4.89, 2.75, 37.41 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 28 + HB3 ASN 28 OK 100 100 - 100 - 3.0=100 Peak 857 from cnoeabs.peaks (3.02, 2.75, 37.41 ppm; 2.47 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 28 + HB3 ASN 28 OK 100 100 - 100 - 1.8=100 HB3 ASN 12 - HB3 ASN 28 OK 28 97 - 29 - 851=8, ~85=3, ~91=3...(13) HB2 TYR 60 - HB3 ASN 28 OK 18 97 - 19 - 851=4, ~1969=2...(9) Peak 858 from cnoeabs.peaks (2.75, 2.75, 37.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 28 + HB3 ASN 28 OK 100 100 - 100 Peak 859 from cnoeabs.peaks (6.83, 2.75, 37.41 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: * HD21 ASN 28 + HB3 ASN 28 OK 100 100 - 100 - 3.5=100 HD2 HIS 68 - HB3 ASN 28 OK 21 73 - 29 - 4.7/7598=22, 852/1.8=3...(5) HD21 ASN 12 - HB3 ASN 28 OK 19 60 - 32 - 3.5/857=8, ~6035=7...(7) HE21 GLN 83 - HB3 ASN 28 lone 7 65 - 9 - 6330=2, 6329/1.8=1...(4) Peak 860 from cnoeabs.peaks (7.26, 2.75, 37.41 ppm; 3.78 A): 1 out of 5 assignments used, quality = 1.00: * HD22 ASN 28 + HB3 ASN 28 OK 100 100 - 100 - 3.5=100 QE PHE 74 - HB3 ASN 28 OK 25 89 - 28 - 2.2/5557=5, 846/3.0=4...(11) H ILE 33 - HB3 ASN 28 OK 11 100 - 11 - 846/3.0=2, 6324/3.9=2...(4) HE ARG 63 - HB3 ASN 28 lone 5 95 - 5 - HE ARG 16 - HB3 ASN 28 lone 2 60 - 3 - Peak 861 from cnoeabs.peaks (8.34, 2.75, 37.41 ppm; 4.70 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 29 + HB3 ASN 28 OK 100 100 - 100 - 4.3=100 H ALA 57 - HB3 ASN 28 OK 23 92 - 25 - ~1876=5, 847/3.0=5...(6) H MET 82 - HB3 ASN 28 OK 17 99 - 17 - 6325/3.9=5, 847/3.0=4...(5) Peak 862 from cnoeabs.peaks (8.34, 4.75, 54.23 ppm; 6.30 A): 3 out of 3 assignments used, quality = 1.00: * H LEU 29 + HA LEU 29 OK 100 100 - 100 - 3.0=100 H ALA 57 + HA LEU 29 OK 53 92 - 57 - 870/3.0=11, 6353/3.6=11...(12) H MET 82 + HA LEU 29 OK 51 99 - 52 - 902/3.9=10, 878/3.0=9...(8) Peak 863 from cnoeabs.peaks (4.75, 4.75, 54.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 29 + HA LEU 29 OK 100 100 - 100 Peak 864 from cnoeabs.peaks (1.85, 4.75, 54.23 ppm; 5.42 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 29 + HA LEU 29 OK 100 100 - 100 - 3.0=100 HG LEU 29 + HA LEU 29 OK 100 100 - 100 - 4.3=100 HB3 GLU 56 - HA LEU 29 OK 34 97 - 35 - 4.4/862=6, 6355/3.6=4...(15) HB3 GLU 64 - HA LEU 29 OK 22 99 - 22 - ~2113=3, 904/3.9=2...(11) HB2 ARG 36 - HA LEU 29 OK 15 89 - 17 - ~1117=2, 906/3.9=2...(8) HB3 ARG 66 - HA LEU 29 lone 8 85 - 10 - 6355/3.6=2, 4.0/869=1 HB3 LYS 84 - HA LEU 29 poor 8 71 - 10 - 4.0/869=2, 6355/3.6=2 HB2 HIS 4 - HA LEU 29 lone 5 78 - 6 - HB3 GLU 72 - HA LEU 29 lone 4 63 - 6 - 4.0/9014=1 Peak 865 from cnoeabs.peaks (1.59, 4.75, 54.23 ppm; 6.42 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 29 + HA LEU 29 OK 100 100 - 100 - 3.0=100 HB3 LEU 35 + HA LEU 29 OK 78 96 - 82 - ~884=16, ~876=15...(16) HG12 ILE 38 - HA LEU 29 OK 37 71 - 52 - ~883=9, ~875=9, ~6349=8...(13) HD2 LYS 37 - HA LEU 29 OK 36 99 - 36 - 6356/3.6=5, 905/3.9=4...(12) HD3 LYS 37 - HA LEU 29 OK 31 89 - 34 - 7851/3.6=5, 889/4.3=3...(12) HG3 LYS 21 - HA LEU 29 OK 25 100 - 24 - 905/3.9=3, 6347/3.0=3...(9) HG LEU 20 - HA LEU 29 OK 19 65 - 28 - ~8970=4, ~9047=3...(10) HG3 ARG 31 - HA LEU 29 lone 5 68 - 8 - 6356/3.6=2 Peak 866 from cnoeabs.peaks (1.85, 4.75, 54.23 ppm; 5.42 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 29 + HA LEU 29 OK 100 100 - 100 - 4.3=100 HB2 LEU 29 + HA LEU 29 OK 100 100 - 100 - 3.0=100 HB3 GLU 56 - HA LEU 29 OK 35 99 - 35 - 4.4/862=6, 6355/3.6=4...(15) HB3 GLU 64 - HA LEU 29 OK 22 97 - 22 - ~2113=3, 904/3.9=2...(11) HB2 ARG 36 - HA LEU 29 OK 16 92 - 17 - ~1117=2, 906/3.9=2...(8) HB3 ARG 66 - HA LEU 29 lone 8 81 - 10 - 6355/3.6=2, 4.0/869=1 HB3 LYS 84 - HA LEU 29 poor 7 65 - 10 - 4.0/869=2, 6355/3.6=2 HB2 HIS 4 - HA LEU 29 lone 5 73 - 6 - HG2 ARG 63 - HA LEU 29 lone 4 63 - 6 - 6357/3.6=3 HB3 GLU 72 - HA LEU 29 lone 4 57 - 6 - 4.0/9014=1 Peak 869 from cnoeabs.peaks (8.18, 4.75, 54.23 ppm; 5.40 A): 2 out of 7 assignments used, quality = 1.00: * H THR 30 + HA LEU 29 OK 100 100 - 100 - 3.6=100 H SER 24 + HA LEU 29 OK 67 93 - 72 - 6249=12, 909/3.9=11...(15) HE22 GLN 71 - HA LEU 29 OK 37 100 - 37 - 8690/3.0=10, 877/3.0=6...(7) H VAL 53 - HA LEU 29 OK 21 96 - 22 - 6351/3.0=3, 877/3.0=3...(6) H LYS 84 - HA LEU 29 OK 18 90 - 20 - 877/3.0=3, 6351/3.0=3...(6) H GLY 52 - HA LEU 29 OK 13 90 - 14 - 901/3.9=2, 6351/3.0=2...(5) H ARG 66 - HA LEU 29 poor 9 71 - 12 - 877/3.0=2, 885/3.0=1...(5) Peak 870 from cnoeabs.peaks (8.34, 1.85, 42.32 ppm; 3.69 A): 2 out of 3 assignments used, quality = 0.95: * H LEU 29 + HB2 LEU 29 OK 92 100 - 92 - 4.1=75, 6347/1.8=21...(9) H ALA 57 + HB2 LEU 29 OK 33 92 - 36 - 886/3.0=6, 878/1.8=6...(9) H MET 82 - HB2 LEU 29 OK 26 99 - 26 - 878/1.8=6, 902/3.1=5...(6) Peak 871 from cnoeabs.peaks (4.75, 1.85, 42.32 ppm; 3.99 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 29 + HB2 LEU 29 OK 100 100 - 100 - 3.0=100 HA SER 24 + HB2 LEU 29 OK 68 97 - 71 - 879/1.8=14, 903/3.1=13...(21) HB THR 70 - HB2 LEU 29 OK 20 87 - 23 - 879/1.8=4, 6354/4.6=4...(8) HA HIS 4 - HB2 LEU 29 lone 5 65 - 7 - Peak 872 from cnoeabs.peaks (1.85, 1.85, 42.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 29 + HB2 LEU 29 OK 100 100 - 100 Peak 873 from cnoeabs.peaks (1.59, 1.85, 42.32 ppm; 2.86 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 29 + HB2 LEU 29 OK 100 100 - 100 - 1.8=100 HB3 LEU 35 + HB2 LEU 29 OK 50 96 - 53 - 1.8/876=7, 1085/3.1=5...(27) HG12 ILE 38 - HB2 LEU 29 OK 20 71 - 28 - 1.8/875=5, ~883=3...(12) HD2 LYS 37 - HB2 LEU 29 OK 13 99 - 13 - 905/3.1=1, 897/3.1=1, 889/3.0=1 HD3 LYS 37 - HB2 LEU 29 OK 11 89 - 13 - 905/3.1=1, 897/3.1=1, 889/3.0=1 HG3 LYS 21 - HB2 LEU 29 lone 9 100 - 9 - 905/3.1=1, 897/3.1=1, ~7644=1 HG LEU 20 - HB2 LEU 29 poor 8 65 - 12 - ~8970=1, 897/3.1=1 HG3 ARG 31 - HB2 LEU 29 lone 1 68 - 2 - Peak 874 from cnoeabs.peaks (1.85, 1.85, 42.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 29 + HB2 LEU 29 OK 100 100 - 100 Reference assignment not found: HG LEU 29 - HB2 LEU 29 Peak 875 from cnoeabs.peaks (1.00, 1.85, 42.32 ppm; 3.30 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 29 + HB2 LEU 29 OK 100 100 - 100 - 3.1=100 HG13 ILE 38 - HB2 LEU 29 OK 39 99 - 40 - 883/1.8=7, 907/3.1=5...(17) QG2 ILE 19 - HB2 LEU 29 OK 28 100 - 28 - 883/1.8=5, 3.2/7633=4...(11) QG2 VAL 69 - HB2 LEU 29 OK 21 76 - 27 - 9002/3.0=3, ~7645=3...(11) QG1 VAL 50 - HB2 LEU 29 OK 16 100 - 16 - 883/1.8=3, 907/3.1=2...(6) HG13 ILE 22 - HB2 LEU 29 lone 9 97 - 9 - 883/1.8=2, 891/3.0=1, 907/3.1=1 Peak 876 from cnoeabs.peaks (1.04, 1.85, 42.32 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 29 + HB2 LEU 29 OK 100 100 - 100 - 3.1=100 HB2 LEU 35 + HB2 LEU 29 OK 57 76 - 76 - 884/1.8=13, 1.8/873=11...(26) QG2 VAL 50 - HB2 LEU 29 OK 11 60 - 17 - 884/1.8=3, ~883=2...(8) Peak 877 from cnoeabs.peaks (8.18, 1.85, 42.32 ppm; 4.52 A): 2 out of 7 assignments used, quality = 0.99: * H THR 30 + HB2 LEU 29 OK 99 100 - 99 - 4.6=93, 6354/3.0=28...(14) H SER 24 + HB2 LEU 29 OK 56 93 - 60 - 3.0/871=13, 6249/3.0=10...(11) HE22 GLN 71 - HB2 LEU 29 OK 35 100 - 36 - 8690/1.8=10, 909/3.1=5...(9) H LYS 84 - HB2 LEU 29 OK 18 90 - 20 - 885/1.8=3, 909/3.1=2...(9) H VAL 53 - HB2 LEU 29 OK 18 96 - 19 - 3.0/1774=3, 885/1.8=3...(8) H GLY 52 - HB2 LEU 29 OK 10 90 - 11 - 885/1.8=2, 901/3.1=2...(5) H ARG 66 - HB2 LEU 29 poor 10 71 - 14 - 885/1.8=1, 4.7/6880=1...(4) Peak 878 from cnoeabs.peaks (8.34, 1.59, 42.32 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 29 + HB3 LEU 29 OK 100 100 - 100 - 4.1=100 H ALA 57 - HB3 LEU 29 OK 33 92 - 36 - 870/1.8=9, 886/3.0=8...(7) H MET 82 - HB3 LEU 29 OK 31 99 - 31 - 870/1.8=7, 902/3.1=6...(7) Peak 879 from cnoeabs.peaks (4.75, 1.59, 42.32 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 29 + HB3 LEU 29 OK 100 100 - 100 - 3.0=100 HA SER 24 + HB3 LEU 29 OK 64 97 - 67 - 871/1.8=12, 903/3.1=12...(21) HB THR 70 - HB3 LEU 29 OK 19 87 - 22 - 871/1.8=4, 6354/4.6=4...(8) HA HIS 4 - HB3 LEU 29 lone 4 65 - 6 - Peak 880 from cnoeabs.peaks (1.85, 1.59, 42.32 ppm; 2.78 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 29 + HB3 LEU 29 OK 100 100 - 100 - 1.8=100 HG LEU 29 + HB3 LEU 29 OK 89 100 - 89 - 3.0=83, 886/4.1=7...(9) HB3 GLU 56 - HB3 LEU 29 OK 11 97 - 11 - 4.4/878=2, 906/3.1=1...(4) HB3 GLU 64 - HB3 LEU 29 lone 9 99 - 9 - ~2113=1 HB2 ARG 36 - HB3 LEU 29 lone 8 89 - 9 - 3.9/6445=2 HB3 LYS 84 - HB3 LEU 29 lone 3 71 - 4 - HB3 ARG 66 - HB3 LEU 29 lone 3 85 - 3 - HB2 HIS 4 - HB3 LEU 29 lone 2 78 - 2 - HB3 GLU 72 - HB3 LEU 29 lone 1 63 - 1 - Peak 881 from cnoeabs.peaks (1.59, 1.59, 42.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 29 + HB3 LEU 29 OK 100 100 - 100 Peak 882 from cnoeabs.peaks (1.85, 1.59, 42.32 ppm; 2.78 A): 2 out of 10 assignments used, quality = 1.00: HB2 LEU 29 + HB3 LEU 29 OK 100 100 - 100 - 1.8=100 * HG LEU 29 + HB3 LEU 29 OK 89 100 - 89 - 3.0=83, 886/4.1=7...(9) HB3 GLU 56 - HB3 LEU 29 OK 11 99 - 11 - 4.4/878=2, 906/3.1=1...(4) HB3 GLU 64 - HB3 LEU 29 lone 9 97 - 9 - ~2113=1 HB2 ARG 36 - HB3 LEU 29 lone 8 92 - 9 - 3.9/6445=2 HB3 ARG 66 - HB3 LEU 29 lone 3 81 - 3 - HB3 LYS 84 - HB3 LEU 29 lone 3 65 - 4 - HG2 ARG 63 - HB3 LEU 29 lone 2 63 - 3 - HB2 HIS 4 - HB3 LEU 29 lone 1 73 - 2 - HB3 GLU 72 - HB3 LEU 29 lone 1 57 - 1 - Peak 883 from cnoeabs.peaks (1.00, 1.59, 42.32 ppm; 3.35 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 29 + HB3 LEU 29 OK 100 100 - 100 - 3.1=100 HG13 ILE 38 - HB3 LEU 29 OK 44 99 - 45 - 875/1.8=7, 907/3.1=5...(19) QG2 ILE 19 - HB3 LEU 29 OK 31 100 - 31 - 3.2/7635=5, 875/1.8=5...(10) QG2 VAL 69 - HB3 LEU 29 OK 21 76 - 28 - 9002/3.0=4, ~7645=3...(11) QG1 VAL 50 - HB3 LEU 29 OK 19 100 - 19 - 875/1.8=3, 907/3.1=2...(7) HG13 ILE 22 - HB3 LEU 29 OK 11 97 - 11 - 875/1.8=1, 891/3.0=1...(4) Peak 884 from cnoeabs.peaks (1.04, 1.59, 42.32 ppm; 3.68 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 29 + HB3 LEU 29 OK 100 100 - 100 - 3.1=100 HB2 LEU 35 + HB3 LEU 29 OK 60 76 - 79 - 876/1.8=12, 892/3.0=10...(28) QG2 VAL 50 - HB3 LEU 29 OK 11 60 - 18 - 876/1.8=2, ~875=2...(8) Peak 885 from cnoeabs.peaks (8.18, 1.59, 42.32 ppm; 4.17 A): 2 out of 7 assignments used, quality = 0.97: * H THR 30 + HB3 LEU 29 OK 93 100 - 93 - 4.6=73, 6354/3.0=26...(16) H SER 24 + HB3 LEU 29 OK 51 93 - 55 - 3.0/879=12, 6249/3.0=9...(11) HE22 GLN 71 - HB3 LEU 29 OK 38 100 - 38 - 8690=11, 877/1.8=5...(10) H VAL 53 - HB3 LEU 29 OK 15 96 - 16 - 877/1.8=2, 909/3.1=2...(7) H LYS 84 - HB3 LEU 29 OK 14 90 - 16 - 877/1.8=3, 909/3.1=2...(7) H GLY 52 - HB3 LEU 29 poor 10 90 - 11 - 901/3.1=2, 877/1.8=1...(4) H ARG 66 - HB3 LEU 29 lone 7 71 - 9 - 877/1.8=1 Peak 886 from cnoeabs.peaks (8.34, 1.85, 27.00 ppm; 3.62 A): 3 out of 3 assignments used, quality = 0.90: * H LEU 29 + HG LEU 29 OK 81 100 - 81 - 4.9=40, 6350/2.1=24...(8) H ALA 57 + HG LEU 29 OK 30 92 - 32 - 902/2.1=6, 870/3.0=6...(8) H MET 82 + HG LEU 29 OK 23 99 - 23 - 902/2.1=6, 894/2.1=5...(5) Peak 887 from cnoeabs.peaks (4.75, 1.85, 27.00 ppm; 4.56 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 29 + HG LEU 29 OK 100 100 - 100 - 4.3=100 HA SER 24 + HG LEU 29 OK 75 97 - 78 - 903/2.1=17, 895/2.1=15...(17) HB THR 70 - HG LEU 29 OK 22 87 - 25 - ~7644=6, 903/2.1=5...(7) HA HIS 4 - HG LEU 29 lone 5 65 - 8 - Peak 888 from cnoeabs.peaks (1.85, 1.85, 27.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HG LEU 29 + HG LEU 29 OK 100 100 - 100 Reference assignment not found: HB2 LEU 29 - HG LEU 29 Peak 889 from cnoeabs.peaks (1.59, 1.85, 27.00 ppm; 3.89 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 29 + HG LEU 29 OK 100 100 - 100 - 3.0=100 HB3 LEU 35 + HG LEU 29 OK 77 96 - 81 - ~7643=15, 1.8/892=14...(25) HG12 ILE 38 - HG LEU 29 OK 36 71 - 51 - 1.8/891=8, ~7642=6...(17) HD2 LYS 37 - HG LEU 29 OK 23 99 - 23 - 905/2.1=3, ~7644=3...(10) HD3 LYS 37 - HG LEU 29 OK 20 89 - 22 - ~7644=3, 905/2.1=3...(8) HG3 LYS 21 - HG LEU 29 OK 16 100 - 15 - ~7644=3, 905/2.1=3...(5) HG LEU 20 - HG LEU 29 OK 15 65 - 23 - ~7441=3, 897/2.1=2...(12) HG3 ARG 31 - HG LEU 29 lone 2 68 - 3 - Peak 890 from cnoeabs.peaks (1.85, 1.85, 27.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 29 + HG LEU 29 OK 100 100 - 100 Peak 891 from cnoeabs.peaks (1.00, 1.85, 27.00 ppm; 3.81 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 29 + HG LEU 29 OK 100 100 - 100 - 2.1=100 HG13 ILE 38 + HG LEU 29 OK 49 99 - 50 - 907/2.1=7, 883/3.0=6...(16) QG2 ILE 19 - HG LEU 29 OK 30 100 - 30 - 883/3.0=4, 875/3.0=4...(10) QG2 VAL 69 - HG LEU 29 OK 23 76 - 31 - ~7645=7, 907/2.1=4...(11) QG1 VAL 50 - HG LEU 29 OK 20 100 - 19 - 907/2.1=3, 883/3.0=3...(9) HG13 ILE 22 - HG LEU 29 OK 11 97 - 11 - 883/3.0=2, 907/2.1=2...(4) Peak 892 from cnoeabs.peaks (1.04, 1.85, 27.00 ppm; 3.57 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 29 + HG LEU 29 OK 100 100 - 100 - 2.1=100 HB2 LEU 35 + HG LEU 29 OK 56 76 - 74 - ~7643=12, 900/2.1=11...(24) QG2 VAL 50 - HG LEU 29 poor 10 60 - 16 - 900/2.1=2, 884/3.0=2...(8) Peak 894 from cnoeabs.peaks (8.34, 1.00, 25.41 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.98: * H LEU 29 + QD1 LEU 29 OK 98 100 - 98 - 4.4=89, 6350/2.1=31...(11) H ALA 57 - QD1 LEU 29 OK 36 92 - 40 - 886/2.1=9, 902/2.1=9...(9) H MET 82 - QD1 LEU 29 OK 32 99 - 32 - 902/2.1=8, 886/2.1=7...(5) Peak 895 from cnoeabs.peaks (4.75, 1.00, 25.41 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 29 + QD1 LEU 29 OK 100 100 - 100 - 3.9=100 HA SER 24 + QD1 LEU 29 OK 80 97 - 82 - 4.1/7621=19, 903/2.1=17...(22) HB THR 70 - QD1 LEU 29 OK 22 87 - 25 - ~7644=5, 903/2.1=4...(9) HA HIS 4 - QD1 LEU 29 lone 5 65 - 6 - Peak 896 from cnoeabs.peaks (1.85, 1.00, 25.41 ppm; 2.96 A): 2 out of 9 assignments used, quality = 1.00: HG LEU 29 + QD1 LEU 29 OK 100 100 - 100 - 2.1=100 * HB2 LEU 29 + QD1 LEU 29 OK 93 100 - 93 - 3.1=87, 904/2.1=12...(11) HB3 GLU 56 - QD1 LEU 29 OK 13 97 - 13 - ~7645=2, 4.4/894=2...(4) HB3 GLU 64 - QD1 LEU 29 OK 11 99 - 11 - 904/2.1=2, 3.0/7623=1, ~2113=1 HB2 ARG 36 - QD1 LEU 29 lone 7 89 - 8 - ~7645=2, 906/2.1=1 HB3 LYS 84 - QD1 LEU 29 lone 4 71 - 5 - 3.0/7623=1 HB3 ARG 66 - QD1 LEU 29 lone 2 85 - 3 - HB2 HIS 4 - QD1 LEU 29 lone 2 78 - 2 - HB3 GLU 72 - QD1 LEU 29 lone 1 63 - 1 - Peak 897 from cnoeabs.peaks (1.59, 1.00, 25.41 ppm; 3.25 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 29 + QD1 LEU 29 OK 100 100 - 100 - 3.1=100 HB3 LEU 35 + QD1 LEU 29 OK 68 96 - 71 - 3.1/7639=13, 1.8/900=11...(25) HG12 ILE 38 - QD1 LEU 29 OK 31 71 - 44 - 2.1/7639=8, ~7642=4...(16) HD2 LYS 37 - QD1 LEU 29 OK 18 99 - 18 - 905/2.1=2, ~7644=2...(6) HG3 LYS 21 - QD1 LEU 29 OK 15 100 - 15 - ~7644=2, 905/2.1=2...(5) HG LEU 20 - QD1 LEU 29 OK 15 65 - 23 - 2.1/7441=4, 3.7/7429=2...(12) HD3 LYS 37 - QD1 LEU 29 OK 15 89 - 17 - ~7644=2, 905/2.1=2...(6) HG3 ARG 31 - QD1 LEU 29 lone 1 68 - 2 - Peak 898 from cnoeabs.peaks (1.85, 1.00, 25.41 ppm; 2.96 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 29 + QD1 LEU 29 OK 100 100 - 100 - 2.1=100 HB2 LEU 29 + QD1 LEU 29 OK 93 100 - 93 - 3.1=87, 904/2.1=12...(11) HB3 GLU 56 - QD1 LEU 29 OK 13 99 - 13 - ~7645=2, 4.4/894=2...(4) HB3 GLU 64 - QD1 LEU 29 OK 10 97 - 11 - 904/2.1=2, 3.0/7623=1, ~2113=1 HB2 ARG 36 - QD1 LEU 29 lone 7 92 - 8 - ~7645=2, 906/2.1=1 HB3 LYS 84 - QD1 LEU 29 lone 3 65 - 5 - 3.0/7623=1 HB3 ARG 66 - QD1 LEU 29 lone 2 81 - 3 - HB2 HIS 4 - QD1 LEU 29 lone 2 73 - 2 - HG2 ARG 63 - QD1 LEU 29 lone 1 63 - 2 - HB3 GLU 72 - QD1 LEU 29 lone 1 57 - 1 - Peak 899 from cnoeabs.peaks (1.00, 1.00, 25.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 29 + QD1 LEU 29 OK 100 100 - 100 Peak 900 from cnoeabs.peaks (1.04, 1.00, 25.41 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 29 + QD1 LEU 29 OK 100 100 - 100 - 2.1=100 HB2 LEU 35 - QD1 LEU 29 OK 33 76 - 43 - 3.1/7639=6, 892/2.1=5...(19) QG2 VAL 50 - QD1 LEU 29 poor 7 60 - 11 - 1642=2, 2.1/1636=1 Peak 901 from cnoeabs.peaks (8.18, 1.00, 25.41 ppm; 4.83 A): 3 out of 7 assignments used, quality = 0.99: * H THR 30 + QD1 LEU 29 OK 87 100 - 87 - 6359/2.1=31, 6354/3.9=26...(17) H SER 24 + QD1 LEU 29 OK 79 93 - 85 - 5.0/7621=21, 3.0/895=15...(22) HE22 GLN 71 + QD1 LEU 29 OK 46 100 - 46 - 8690/3.1=9, 909/2.1=7...(11) H VAL 53 - QD1 LEU 29 OK 23 96 - 24 - 909/2.1=3, 877/3.1=3...(8) H LYS 84 - QD1 LEU 29 OK 21 90 - 23 - 909/2.1=3, 3.0/7623=3...(8) H GLY 52 - QD1 LEU 29 OK 18 90 - 19 - 909/2.1=2, 4.5/6648=2...(9) H ARG 66 - QD1 LEU 29 poor 8 71 - 11 - 877/3.1=1, 909/2.1=1, 885/3.1=1 Peak 902 from cnoeabs.peaks (8.34, 1.04, 23.90 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.95: * H LEU 29 + QD2 LEU 29 OK 95 100 - 95 - 4.4=73, 886/2.1=23...(10) H ALA 57 - QD2 LEU 29 OK 35 92 - 39 - 886/2.1=9, 894/2.1=7...(11) H MET 82 - QD2 LEU 29 OK 33 99 - 33 - 886/2.1=7, 894/2.1=6...(10) Peak 903 from cnoeabs.peaks (4.75, 1.04, 23.90 ppm; 3.04 A): 3 out of 4 assignments used, quality = 0.91: * HA LEU 29 + QD2 LEU 29 OK 79 100 - 79 - 3.9=48, 3.0/6350=14...(15) HA SER 24 + QD2 LEU 29 OK 51 97 - 53 - 895/2.1=7, 879/3.1=6...(19) HB THR 70 + QD2 LEU 29 OK 13 87 - 15 - 2.1/7644=4, 895/2.1=2...(5) HA HIS 4 - QD2 LEU 29 lone 2 65 - 3 - Peak 904 from cnoeabs.peaks (1.85, 1.04, 23.90 ppm; 2.97 A): 2 out of 9 assignments used, quality = 1.00: HG LEU 29 + QD2 LEU 29 OK 100 100 - 100 - 2.1=100 * HB2 LEU 29 + QD2 LEU 29 OK 94 100 - 94 - 3.1=88, 896/2.1=12...(11) HB3 GLU 56 - QD2 LEU 29 OK 15 97 - 16 - 1.8/7645=4, 4.4/902=2...(4) HB3 GLU 64 - QD2 LEU 29 OK 12 99 - 12 - 3.0/7625=2, 896/2.1=1...(4) HB2 ARG 36 - QD2 LEU 29 OK 10 89 - 11 - 1.8/7645=4, 3.9/6444=2 HB3 LYS 84 - QD2 LEU 29 lone 4 71 - 5 - 3.0/7625=1 HB3 ARG 66 - QD2 LEU 29 lone 3 85 - 3 - HB2 HIS 4 - QD2 LEU 29 lone 2 78 - 2 - HB3 GLU 72 - QD2 LEU 29 lone 1 63 - 1 - Peak 905 from cnoeabs.peaks (1.59, 1.04, 23.90 ppm; 3.38 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 29 + QD2 LEU 29 OK 100 100 - 100 - 3.1=100 HB3 LEU 35 + QD2 LEU 29 OK 73 96 - 77 - 3.1/7643=19, 1085=10...(27) HG12 ILE 38 - QD2 LEU 29 OK 33 71 - 46 - 1.8/907=7, 2.1/7642=7...(16) HD2 LYS 37 - QD2 LEU 29 OK 21 99 - 21 - 3.0/7644=4, 897/2.1=2...(6) HD3 LYS 37 - QD2 LEU 29 OK 17 89 - 19 - 3.0/7644=4, 897/2.1=2...(6) HG3 LYS 21 - QD2 LEU 29 OK 17 100 - 17 - 1.8/7644=3, 897/2.1=2...(5) HG LEU 20 - QD2 LEU 29 OK 13 65 - 20 - ~7441=2, 897/2.1=2...(10) HG3 ARG 31 - QD2 LEU 29 lone 2 68 - 2 - Peak 906 from cnoeabs.peaks (1.85, 1.04, 23.90 ppm; 2.97 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 29 + QD2 LEU 29 OK 100 100 - 100 - 2.1=100 HB2 LEU 29 + QD2 LEU 29 OK 94 100 - 94 - 3.1=88, 3.0/903=12...(11) HB3 GLU 56 - QD2 LEU 29 OK 16 99 - 16 - 1.8/7645=4, 4.4/902=2...(4) HB3 GLU 64 - QD2 LEU 29 OK 12 97 - 12 - 3.0/7625=2, 896/2.1=1...(4) HB2 ARG 36 - QD2 LEU 29 OK 11 92 - 11 - 1.8/7645=4, 3.9/6444=2 HB3 LYS 84 - QD2 LEU 29 lone 3 65 - 5 - 3.0/7625=1 HB3 ARG 66 - QD2 LEU 29 lone 3 81 - 3 - HB2 HIS 4 - QD2 LEU 29 lone 2 73 - 2 - HG2 ARG 63 - QD2 LEU 29 lone 1 63 - 2 - HB3 GLU 72 - QD2 LEU 29 lone 1 57 - 1 - Peak 907 from cnoeabs.peaks (1.00, 1.04, 23.90 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 29 + QD2 LEU 29 OK 100 100 - 100 - 2.1=100 HG13 ILE 38 - QD2 LEU 29 OK 26 99 - 27 - 3.0/7627=3, 891/2.1=3...(11) QG2 VAL 69 - QD2 LEU 29 OK 15 76 - 20 - 2.1/7645=5, 4.0/7607=3...(8) QG2 ILE 19 - QD2 LEU 29 OK 14 100 - 14 - 883/3.1=2, 875/3.1=2, 891/2.1=2 QG1 VAL 50 - QD2 LEU 29 OK 11 100 - 11 - 891/2.1=1, 883/3.1=1 HG13 ILE 22 - QD2 LEU 29 lone 5 97 - 5 - Peak 908 from cnoeabs.peaks (1.04, 1.04, 23.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 29 + QD2 LEU 29 OK 100 100 - 100 Peak 909 from cnoeabs.peaks (8.18, 1.04, 23.90 ppm; 3.89 A): 3 out of 7 assignments used, quality = 0.94: * H THR 30 + QD2 LEU 29 OK 81 100 - 81 - 6359=33, 6354/3.9=18...(16) H SER 24 + QD2 LEU 29 OK 57 93 - 62 - 3.0/903=13, 4.6/7613=7...(17) HE22 GLN 71 + QD2 LEU 29 OK 30 100 - 30 - 8690/3.1=6, 901/2.1=4...(10) H VAL 53 - QD2 LEU 29 OK 14 96 - 15 - 901/2.1=2, 885/3.1=2...(7) H LYS 84 - QD2 LEU 29 OK 14 90 - 15 - 3.0/7625=2, 901/2.1=2...(8) H GLY 52 - QD2 LEU 29 lone 9 90 - 10 - 901/2.1=2, 885/3.1=1 H ARG 66 - QD2 LEU 29 lone 6 71 - 8 - Peak 910 from cnoeabs.peaks (8.18, 4.03, 62.73 ppm; 3.66 A): 1 out of 14 assignments used, quality = 1.00: * H THR 30 + HA THR 30 OK 100 100 - 100 - 3.0=100 HE22 GLN 71 - HA THR 30 OK 24 100 - 24 - 915/3.0=4, 920/3.2=3...(10) H THR 30 - HA PHE 74 OK 23 98 - 24 - 6360=4, 3.9/916=2...(9) H GLY 52 - HA THR 30 OK 17 90 - 18 - 6661=4, 4.4/1676=3...(7) H SER 24 - HA THR 30 OK 16 93 - 17 - ~6354=2, 6251=2, ~610=2...(5) HE22 GLN 71 - HA PHE 74 OK 15 97 - 15 - 8709/7650=3, 5.4/8673=2...(5) H VAL 53 - HA THR 30 OK 15 96 - 15 - 4.0/7647=3, 4.6/6661=2...(6) H ARG 66 - HA THR 30 OK 12 71 - 17 - 6365/3.6=2, 8542=2...(7) H LYS 84 - HA THR 30 OK 10 90 - 11 - 7220/3.6=2, 915/3.0=1, 920/3.2=1 H GLY 52 - HA PHE 74 poor 10 86 - 12 - 6661=3, 4.4/1676=2...(4) H VAL 53 - HA PHE 74 poor 10 91 - 11 - 4.0/7647=5, 4.6/6661=1 H SER 24 - HA PHE 74 lone 8 89 - 9 - 6252/3.7=3, 4.6/2457=1 H LYS 84 - HA PHE 74 lone 4 86 - 5 - H ARG 66 - HA PHE 74 lone 4 66 - 6 - Peak 911 from cnoeabs.peaks (4.03, 4.03, 62.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA THR 30 + HA THR 30 OK 100 100 - 100 HA PHE 74 + HA PHE 74 OK 97 97 - 100 Peak 912 from cnoeabs.peaks (4.12, 4.03, 62.73 ppm; 3.13 A): 2 out of 10 assignments used, quality = 1.00: * HB THR 30 + HA THR 30 OK 100 100 - 100 - 3.0=100 HA ASP 73 + HA PHE 74 OK 51 98 - 52 - 2437/3.0=7, 3.0/2456=5...(22) HA ARG 31 - HA THR 30 OK 39 99 - 39 - 3.0/914=13, ~6368=4...(11) HA ASP 73 - HA THR 30 OK 24 100 - 24 - 3.6/2453=3, 6361/3.0=3...(11) HB THR 30 - HA PHE 74 OK 21 98 - 22 - 916=4, 2.1/913=2...(9) HA LEU 62 - HA THR 30 OK 16 90 - 17 - 3.6/914=4, 6367/3.6=3...(5) HA LEU 62 - HA PHE 74 OK 10 86 - 12 - 7021/3.0=2, 2437/3.0=1...(4) HA TYR 60 - HA THR 30 OK 10 87 - 12 - 1955/3.6=3, 3.0/2461=1 HA TYR 60 - HA PHE 74 poor 9 82 - 11 - 3.0/2461=2, 7021/3.0=1...(4) HA ARG 31 - HA PHE 74 lone 7 96 - 8 - 3.0/914=2, 7021/3.0=1 Peak 913 from cnoeabs.peaks (1.28, 4.03, 62.73 ppm; 3.25 A): 1 out of 12 assignments used, quality = 1.00: * QG2 THR 30 + HA THR 30 OK 100 100 - 100 - 3.2=100 QG2 VAL 78 - HA THR 30 OK 33 100 - 33 - 6362/3.0=4, 918/3.0=4...(11) QG2 VAL 78 - HA PHE 74 OK 29 98 - 29 - 2605/3.6=8, 8844/3.0=4...(10) QG2 THR 70 - HA THR 30 OK 26 85 - 31 - ~9019=5, 918/3.0=5...(11) QG2 THR 30 - HA PHE 74 OK 22 98 - 22 - 921=3, 2.1/916=3...(9) HG2 LYS 37 - HA THR 30 OK 16 100 - 16 - 6362/3.0=3, 918/3.0=2...(5) HD3 LYS 51 - HA THR 30 OK 10 81 - 13 - 3.9/1676=2, 6362/3.0=1...(5) HD2 LYS 51 - HA THR 30 poor 10 78 - 13 - 3.9/1676=2, 3.9/1664=1...(5) HG2 LYS 37 - HA PHE 74 lone 8 97 - 9 - 3.0/2462=2, 3.0/2462=2 HD3 LYS 51 - HA PHE 74 lone 7 76 - 10 - 3.9/1676=2, 3.0/7649=1 HD2 LYS 51 - HA PHE 74 lone 7 73 - 9 - 3.9/1676=2, 3.0/7649=1 QG2 THR 70 - HA PHE 74 lone 6 80 - 7 - 4.0/8670=2 Peak 914 from cnoeabs.peaks (8.43, 4.03, 62.73 ppm; 3.10 A): 3 out of 8 assignments used, quality = 0.85: * H ARG 31 + HA THR 30 OK 77 100 - 77 - 3.6=66, 6368/3.2=13...(9) H ARG 63 + HA THR 30 OK 27 100 - 28 - 6849=6, 919/3.0=5...(9) H ARG 31 + HA PHE 74 OK 10 98 - 11 - 6366=3, 4.3/913=1...(4) H GLU 56 - HA THR 30 lone 10 100 - 10 - 6363/3.0=2, 919/3.0=2...(4) H ARG 63 - HA PHE 74 lone 9 97 - 9 - 6849=2 H GLU 56 - HA PHE 74 lone 7 97 - 7 - 8324/8749=3, 4.6/8343=2 H ASP 85 - HA THR 30 lone 4 76 - 5 - H ASP 85 - HA PHE 74 lone 2 71 - 2 - Peak 915 from cnoeabs.peaks (8.18, 4.12, 69.70 ppm; 3.44 A): 2 out of 7 assignments used, quality = 0.81: * H THR 30 + HB THR 30 OK 77 100 - 77 - 3.9=66, 6362/2.1=15...(7) HE22 GLN 71 + HB THR 30 OK 19 100 - 19 - 6.7/7677=6, 920/2.1=3...(5) H ARG 66 - HB THR 30 poor 9 71 - 12 - 8543=2, 920/2.1=2...(6) H GLY 52 - HB THR 30 lone 8 90 - 9 - 6661/3.0=3, 920/2.1=2 H SER 24 - HB THR 30 lone 7 93 - 7 - 6251/3.0=2, 920/2.1=1 H VAL 53 - HB THR 30 lone 7 96 - 7 - 920/2.1=2, 910/3.0=1 H LYS 84 - HB THR 30 lone 7 90 - 7 - 7220/4.7=1, 920/2.1=1 Peak 916 from cnoeabs.peaks (4.03, 4.12, 69.70 ppm; 3.22 A): 2 out of 11 assignments used, quality = 1.00: * HA THR 30 + HB THR 30 OK 100 100 - 100 - 3.0=100 HA ILE 33 + HB THR 30 OK 52 100 - 52 - 3.0/7713=9, 4.2/7656=9...(16) HA ARG 63 - HB THR 30 OK 28 99 - 28 - 2.9/919=6, 2037/4.7=3...(13) HA PHE 74 - HB THR 30 OK 23 100 - 23 - 912=4, 913/2.1=3...(11) HA2 GLY 32 - HB THR 30 OK 16 97 - 16 - 3.5/7713=8, 3.0/6379=3 HD3 PRO 11 - HB THR 30 OK 13 100 - 13 - 921/2.1=1, 3.0/7658=1 HA ALA 79 - HB THR 30 lone 9 100 - 9 - ~7109=1 HA ALA 61 - HB THR 30 poor 9 83 - 11 - 8431/4.7=2, 3.6/6829=1 HA ALA 48 - HB THR 30 lone 5 99 - 5 - HB3 SER 24 - HB THR 30 lone 4 60 - 6 - 622/3.9=2 HA3 GLY 44 - HB THR 30 lone 2 76 - 3 - Peak 917 from cnoeabs.peaks (4.12, 4.12, 69.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 30 + HB THR 30 OK 100 100 - 100 Peak 918 from cnoeabs.peaks (1.28, 4.12, 69.70 ppm; 2.95 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 30 + HB THR 30 OK 100 100 - 100 - 2.1=100 QG2 THR 70 - HB THR 30 OK 31 85 - 37 - 3.2/9019=12, 4.0/7677=8...(11) QG2 VAL 78 - HB THR 30 OK 23 100 - 23 - 2.1/7653=4, 6362/3.9=3...(6) HG2 LYS 37 - HB THR 30 OK 11 100 - 11 - 6362/3.9=2, 913/3.0=1 HD3 LYS 51 - HB THR 30 lone 4 81 - 5 - HD2 LYS 51 - HB THR 30 lone 4 78 - 5 - Peak 919 from cnoeabs.peaks (8.43, 4.12, 69.70 ppm; 3.79 A): 3 out of 4 assignments used, quality = 0.89: * H ARG 31 + HB THR 30 OK 80 100 - 80 - 4.7=54, 6368/2.1=24...(11) H ARG 63 + HB THR 30 OK 39 100 - 39 - 6843=7, 914/3.0=6...(13) H GLU 56 + HB THR 30 OK 12 100 - 12 - 6363/3.9=3, 924/2.1=3, 914/3.0=2 H ASP 85 - HB THR 30 lone 5 76 - 6 - 924/2.1=1, 4.6/915=1 Peak 920 from cnoeabs.peaks (8.18, 1.28, 21.66 ppm; 3.52 A): 7 out of 14 assignments used, quality = 0.94: * H THR 30 + QG2 THR 30 OK 80 100 - 81 - 4.0=68, 915/2.1=20...(5) H THR 30 + QG2 THR 70 OK 32 85 - 38 - 9013/3.2=13, 6362=9...(8) HE22 GLN 71 + QG2 THR 30 OK 22 100 - 22 - 915/2.1=5, 8706=2...(7) H VAL 53 + QG2 THR 30 OK 15 96 - 15 - 4.0/8218=3, 4.0/8230=2...(5) H ARG 66 + QG2 THR 30 OK 11 71 - 16 - 8543/2.1=3, 5.9/8655=2...(7) H GLY 52 + QG2 THR 30 OK 11 90 - 13 - 6661/3.2=3, 915/2.1=2, 6672=2 H SER 24 + QG2 THR 30 OK 10 93 - 11 - 6251/3.2=2, 915/2.1=2 HE22 GLN 71 - QG2 THR 70 poor 9 84 - 11 - 6.7/2348=4, 4.6/7663=1 H LYS 84 - QG2 THR 30 lone 9 90 - 9 - 915/2.1=2, 7220/4.3=2 H ARG 66 - QG2 THR 70 lone 5 53 - 9 - 5.9/8655=2, 7.3/8649=2 H VAL 53 - QG2 THR 70 lone 5 77 - 6 - H SER 24 - QG2 THR 70 lone 4 74 - 6 - H GLY 52 - QG2 THR 70 lone 3 71 - 4 - H LYS 84 - QG2 THR 70 lone 2 71 - 3 - Peak 921 from cnoeabs.peaks (4.03, 1.28, 21.66 ppm; 3.23 A): 2 out of 22 assignments used, quality = 1.00: * HA THR 30 + QG2 THR 30 OK 100 100 - 100 - 3.2=100 HA ILE 33 + QG2 THR 30 OK 50 100 - 50 - 4.2/7665=7, 916/2.1=6...(16) HA THR 30 - QG2 THR 70 OK 27 85 - 31 - ~9019=5, 3.0/918=5...(11) HA ARG 63 - QG2 THR 30 OK 26 99 - 26 - 2037/4.3=4, 2.9/924=4...(10) HA PHE 74 - QG2 THR 30 OK 23 100 - 23 - 913=4, 916/2.1=3...(10) HA2 GLY 32 - QG2 THR 30 OK 15 97 - 16 - 3.5/7670=6, 4.9/7734=2...(4) HD3 PRO 11 - QG2 THR 30 OK 14 100 - 14 - 916/2.1=2, 3.0/7663=2 HA ILE 33 - QG2 THR 70 OK 14 85 - 16 - 4.2/7665=3, 3.0/7670=2...(7) HA ALA 79 - QG2 THR 30 OK 10 100 - 10 - 3.0/7109=3, 916/2.1=1 HA ALA 61 - QG2 THR 30 lone 8 83 - 10 - 8431/4.3=2, 916/2.1=1 HA PHE 74 - QG2 THR 70 lone 6 84 - 7 - 8670/4.0=2, 913=1 HA ALA 48 - QG2 THR 30 lone 5 99 - 5 - 3.6/8947=1 HB3 SER 24 - QG2 THR 30 lone 4 60 - 7 - 622/4.0=2 HD3 PRO 11 - QG2 THR 70 lone 4 84 - 5 - 8670/4.0=1 HA2 GLY 32 - QG2 THR 70 lone 4 80 - 5 - 3.5/7670=2 HA ALA 48 - QG2 THR 70 lone 3 82 - 4 - 3.6/8648=2 HA ALA 79 - QG2 THR 70 lone 3 85 - 3 - HA3 GLY 44 - QG2 THR 30 lone 2 76 - 3 - HA ARG 63 - QG2 THR 70 lone 2 83 - 3 - HA ALA 61 - QG2 THR 70 lone 2 64 - 3 - HB3 SER 24 - QG2 THR 70 lone 2 45 - 4 - 1.8/8652=1 HA3 GLY 44 - QG2 THR 70 lone 1 58 - 1 - Peak 922 from cnoeabs.peaks (4.12, 1.28, 21.66 ppm; 3.06 A): 1 out of 10 assignments used, quality = 1.00: * HB THR 30 + QG2 THR 30 OK 100 100 - 100 - 2.1=100 HA ARG 31 - QG2 THR 30 OK 39 99 - 39 - 3.0/6368=13, ~919=6...(10) HB THR 30 - QG2 THR 70 OK 34 85 - 41 - 9019/3.2=13, 918=9...(11) HA ASP 73 - QG2 THR 30 OK 19 100 - 19 - 2.9/8947=2, 3.0/7666=2...(7) HA LEU 62 - QG2 THR 30 OK 12 90 - 14 - 3.6/924=3, 6367/4.3=2...(4) HA ASP 73 - QG2 THR 70 OK 11 85 - 13 - 8653/4.0=3, 2.9/8947=3...(5) HA TYR 60 - QG2 THR 30 lone 6 87 - 7 - 1955/4.3=2 HA ARG 31 - QG2 THR 70 lone 5 83 - 6 - 3.0/6368=2 HA LEU 62 - QG2 THR 70 lone 3 71 - 4 - 8653/4.0=1 HA TYR 60 - QG2 THR 70 lone 1 68 - 2 - Peak 923 from cnoeabs.peaks (1.28, 1.28, 21.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 THR 30 + QG2 THR 30 OK 100 100 - 100 QG2 THR 70 + QG2 THR 70 OK 66 66 - 100 Peak 924 from cnoeabs.peaks (8.43, 1.28, 21.66 ppm; 3.91 A): 4 out of 8 assignments used, quality = 0.95: * H ARG 31 + QG2 THR 30 OK 89 100 - 89 - 4.3=77, 919/2.1=21...(10) H ARG 63 + QG2 THR 30 OK 30 100 - 31 - 919/2.1=10, 914/3.2=6...(8) H ARG 31 + QG2 THR 70 OK 17 85 - 20 - 6368=6, 4.7/918=4...(4) H GLU 56 + QG2 THR 30 OK 13 100 - 13 - 6363/4.0=3, 919/2.1=3, 914/3.2=2 H ASP 85 - QG2 THR 30 lone 6 76 - 8 - 919/2.1=1 H ARG 63 - QG2 THR 70 lone 4 84 - 5 - H GLU 56 - QG2 THR 70 lone 3 84 - 4 - H ASP 85 - QG2 THR 70 lone 2 58 - 3 - Peak 925 from cnoeabs.peaks (8.43, 4.12, 57.52 ppm; 3.66 A): 1 out of 8 assignments used, quality = 1.00: * H ARG 31 + HA ARG 31 OK 100 100 - 100 - 3.0=100 H ARG 63 - HA ARG 31 OK 42 100 - 43 - 952/3.9=6, 6843=5...(19) H ARG 63 - HA LEU 62 OK 40 40 - 100 - 3.6=100 H ARG 31 - HA LEU 62 OK 17 40 - 43 - 6367=7, 6835/3.0=7...(19) H GLU 56 - HA ARG 31 lone 9 100 - 9 - 952/3.9=1 H GLU 56 - HA LEU 62 poor 8 40 - 20 - 6835/3.0=5, 8431/4.8=2...(8) H ASP 85 - HA ARG 31 lone 4 76 - 5 - H ASP 85 - HA LEU 62 lone 1 25 - 5 - 8431/4.8=1 Peak 926 from cnoeabs.peaks (4.12, 4.12, 57.52 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HA ARG 31 + HA ARG 31 OK 100 100 - 100 HA LEU 62 - HA LEU 62 OK 26 26 - 100 Peak 927 from cnoeabs.peaks (1.79, 4.12, 57.52 ppm; 2.92 A): 2 out of 20 assignments used, quality = 1.00: * HB2 ARG 31 + HA ARG 31 OK 96 100 - 96 - 3.0=93, 2.9/929=8...(22) HB3 ARG 31 + HA ARG 31 OK 96 100 - 96 - 3.0=93, 2.9/929=8...(22) HB2 ARG 66 - HA ARG 31 OK 17 100 - 17 - 6370/3.0=2, 3.0/930=2...(9) HB3 LYS 21 - HA ARG 31 OK 14 99 - 14 - 455/3.6=3, 4.0/933=2...(5) QE MET 76 - HA ARG 31 OK 10 100 - 10 - 4.2/2530=2, 4.2/2539=2 HB3 GLU 49 - HA ARG 31 lone 8 99 - 8 - ~1597=1 HB2 ARG 31 - HA LEU 62 poor 7 40 - 17 - 4.0/6367=2, 2.9/953=2...(7) HB3 ARG 31 - HA LEU 62 poor 7 40 - 17 - 4.0/6367=2, 2.9/953=2...(7) HG2 PRO 11 - HA ARG 31 lone 6 100 - 6 - 6380/3.6=1 HB2 LYS 84 - HA ARG 31 lone 6 95 - 6 - HB2 ARG 66 - HA LEU 62 poor 4 40 - 10 - 4.0/8543=3, 8999/4.9=2 QE MET 76 - HA LEU 62 lone 3 40 - 7 - 4.2/2530=2, 4.2/2539=2 HG3 ARG 25 - HA ARG 31 lone 2 97 - 2 - HG2 ARG 25 - HA ARG 31 lone 2 93 - 2 - HB3 LYS 21 - HA LEU 62 lone 1 38 - 4 - HG2 PRO 11 - HA LEU 62 lone 1 40 - 4 - 8443/4.8=1 HB2 LYS 84 - HA LEU 62 lone 1 35 - 4 - 8443/4.8=1 HB3 GLU 49 - HA LEU 62 lone 1 39 - 2 - HG3 ARG 25 - HA LEU 62 lone 1 36 - 1 - HG2 ARG 25 - HA LEU 62 lone 0 34 - 1 - Peak 928 from cnoeabs.peaks (1.79, 4.12, 57.52 ppm; 2.92 A): 2 out of 20 assignments used, quality = 1.00: HB2 ARG 31 + HA ARG 31 OK 96 100 - 96 - 3.0=93, 2.9/929=8...(22) * HB3 ARG 31 + HA ARG 31 OK 96 100 - 96 - 3.0=93, 2.9/929=8...(22) HB2 ARG 66 - HA ARG 31 OK 17 100 - 17 - 6370/3.0=2, 3.0/930=2...(9) HB3 LYS 21 - HA ARG 31 OK 14 99 - 14 - 455/3.6=3, 4.0/933=2...(5) QE MET 76 - HA ARG 31 OK 10 100 - 10 - 4.2/2530=2, 4.2/2539=2 HB3 GLU 49 - HA ARG 31 lone 8 99 - 8 - ~1597=1 HB2 ARG 31 - HA LEU 62 poor 7 40 - 17 - 4.0/6367=2, 2.9/953=2...(7) HB3 ARG 31 - HA LEU 62 poor 7 40 - 17 - 4.0/6367=2, 2.9/953=2...(7) HG2 PRO 11 - HA ARG 31 lone 6 100 - 6 - 6380/3.6=1 HB2 LYS 84 - HA ARG 31 lone 6 95 - 6 - HB2 ARG 66 - HA LEU 62 poor 4 40 - 10 - 4.0/8543=3, 8999/4.9=2 QE MET 76 - HA LEU 62 lone 3 40 - 7 - 4.2/2530=2, 4.2/2539=2 HG3 ARG 25 - HA ARG 31 lone 2 97 - 2 - HG2 ARG 25 - HA ARG 31 lone 2 93 - 2 - HB3 LYS 21 - HA LEU 62 lone 1 38 - 4 - HG2 PRO 11 - HA LEU 62 lone 1 40 - 4 - 8443/4.8=1 HB2 LYS 84 - HA LEU 62 lone 1 35 - 4 - 8443/4.8=1 HB3 GLU 49 - HA LEU 62 lone 1 39 - 2 - HG3 ARG 25 - HA LEU 62 lone 1 36 - 1 - HG2 ARG 25 - HA LEU 62 lone 0 34 - 1 - Peak 929 from cnoeabs.peaks (1.71, 4.12, 57.52 ppm; 3.28 A): 3 out of 14 assignments used, quality = 0.94: * HG2 ARG 31 + HA ARG 31 OK 86 100 - 86 - 3.9=60, 954/3.0=11...(19) HG3 ARG 63 + HA ARG 31 OK 39 97 - 41 - 6372/3.0=6, 3.0/8493=4...(18) HB2 MET 76 + HA ARG 31 OK 32 98 - 33 - 2530=4, 1.8/2539=4...(12) HD3 LYS 80 - HA ARG 31 lone 9 99 - 9 - 6372/3.0=1 HG2 ARG 31 - HA LEU 62 poor 9 40 - 23 - 952/3.6=5, 953=3...(9) HB2 MET 76 - HA LEU 62 poor 8 38 - 22 - 2530=3, 1.8/2539=3...(9) HG3 ARG 63 - HA LEU 62 poor 8 36 - 23 - 6853/3.6=9, 3.0/8493=2...(8) HD3 LYS 80 - HA LEU 62 poor 6 38 - 17 - ~2680=2, 2691/3.0=2...(9) HB2 MET 42 - HA ARG 31 lone 4 99 - 4 - HB2 LYS 26 - HA ARG 31 lone 2 87 - 3 - HB2 MET 42 - HA LEU 62 lone 2 39 - 6 - HB ILE 22 - HA LEU 62 lone 2 25 - 9 - ~554=2, ~570=1, ~534=1 HB ILE 22 - HA ARG 31 lone 2 76 - 2 - HB2 LYS 26 - HA LEU 62 lone 1 30 - 4 - 6853/3.6=1 Peak 930 from cnoeabs.peaks (1.62, 4.12, 57.52 ppm; 3.50 A): 2 out of 26 assignments used, quality = 0.96: * HG3 ARG 31 + HA ARG 31 OK 93 100 - 93 - 3.9=74, 1.8/929=16...(28) HB3 MET 76 + HA ARG 31 OK 37 99 - 38 - 1.8/929=6, 2539=4...(15) HG LEU 62 - HA LEU 62 OK 32 36 - 88 - 4.3=55, 2013/3.0=14...(22) HG2 ARG 66 - HA ARG 31 OK 32 99 - 32 - 957/3.9=3, 3.0/932=2...(17) HG3 ARG 66 - HA ARG 31 OK 31 98 - 32 - 957/3.9=3, 3.0/932=2...(17) HG LEU 62 - HA ARG 31 OK 25 97 - 26 - 2020/3.0=3, 4.9/925=3...(15) HD3 LYS 21 - HA ARG 31 OK 20 99 - 20 - 488/3.6=2, 502/3.0=2...(11) HD2 LYS 21 - HA ARG 31 OK 20 99 - 20 - 488/3.6=2, 502/3.0=2...(11) HB3 MET 76 - HA LEU 62 OK 11 38 - 30 - 1.8/2530=4, 2539=4...(13) HG3 LYS 21 - HA ARG 31 OK 11 63 - 18 - ~469=2, 4.7/933=2...(8) HG3 ARG 31 - HA LEU 62 OK 10 40 - 26 - 2013/3.0=4, 1.8/953=4...(12) HG2 ARG 66 - HA LEU 62 poor 6 39 - 17 - 4.9/8543=4, 8444/4.8=2...(7) HG3 ARG 66 - HA LEU 62 poor 6 38 - 17 - 4.9/8543=4, 8444/4.8=2...(7) HB2 LYS 51 - HA ARG 31 lone 5 92 - 5 - HD3 LYS 37 - HA LEU 62 poor 5 38 - 13 - ~7845=3, ~7839=3, 6832/3.0=2 HG LEU 20 - HA ARG 31 lone 4 100 - 4 - 411/3.6=2 HB3 LEU 29 - HA ARG 31 lone 4 68 - 6 - 4.6/6361=2 HD2 LYS 21 - HA LEU 62 lone 4 39 - 9 - 7467/3.9=1, 6832/3.0=1 HD3 LYS 21 - HA LEU 62 lone 4 39 - 9 - 7467/3.9=1, 6832/3.0=1 HG LEU 20 - HA LEU 62 lone 4 40 - 9 - 6832/3.0=1 HD3 LYS 37 - HA ARG 31 lone 4 98 - 4 - HG12 ILE 38 - HA LEU 62 lone 4 40 - 9 - ~8485=1, 6832/3.0=1 HG12 ILE 38 - HA ARG 31 lone 3 100 - 3 - HB2 LYS 51 - HA LEU 62 lone 2 33 - 5 - HB3 LEU 29 - HA LEU 62 lone 1 22 - 6 - 4.6/6361=2 HG3 LYS 21 - HA LEU 62 lone 1 20 - 4 - Peak 931 from cnoeabs.peaks (3.19, 4.12, 57.52 ppm; 4.00 A): 3 out of 14 assignments used, quality = 0.99: * HD2 ARG 31 + HA ARG 31 OK 86 100 - 86 - 5.4=40, 3.0/929=15...(28) HD3 ARG 31 + HA ARG 31 OK 85 99 - 86 - 5.4=40, 3.0/929=15...(28) HD3 ARG 63 + HA ARG 31 OK 48 100 - 48 - 1.8/8493=8, 3.0/929=7...(18) HD2 ARG 66 - HA ARG 31 OK 31 100 - 32 - 958/3.9=4, ~2258=3...(15) HD2 ARG 31 - HA LEU 62 OK 10 40 - 25 - 3.0/953=4, 6855/3.6=3...(11) HD3 ARG 63 - HA LEU 62 poor 10 40 - 24 - 5.5/6843=5, 1.8/8493=4...(8) HD3 ARG 31 - HA LEU 62 poor 10 38 - 25 - 3.0/953=4, 6855/3.6=3...(11) HD3 ARG 65 - HA ARG 31 lone 9 100 - 9 - 5.2/8532=1, 958/3.9=1 HD3 ARG 65 - HA LEU 62 poor 6 40 - 15 - 5.2/8532=4, 6.2/8530=4...(4) HD2 ARG 66 - HA LEU 62 poor 5 40 - 13 - 5.9/8543=4, 9027/4.8=3...(4) HD3 ARG 36 - HA LEU 62 poor 4 30 - 15 - 7825/3.9=3, ~6836=3...(4) HD3 ARG 36 - HA ARG 31 lone 4 87 - 5 - HB2 HIS 3 - HA ARG 31 lone 3 92 - 3 - HB2 HIS 3 - HA LEU 62 lone 1 33 - 3 - 6855/3.6=1 Peak 932 from cnoeabs.peaks (3.18, 4.12, 57.52 ppm; 4.00 A): 3 out of 14 assignments used, quality = 0.99: * HD3 ARG 31 + HA ARG 31 OK 86 100 - 86 - 5.4=40, 3.0/929=15...(28) HD2 ARG 31 + HA ARG 31 OK 85 99 - 86 - 5.4=40, 3.0/929=15...(28) HD3 ARG 63 + HA ARG 31 OK 48 100 - 48 - 1.8/8493=8, 3.0/929=7...(18) HD2 ARG 66 - HA ARG 31 OK 31 100 - 32 - 959/3.9=4, ~2258=3...(15) HD3 ARG 31 - HA LEU 62 OK 10 40 - 25 - 3.0/953=4, 6855/3.6=3...(11) HD3 ARG 63 - HA LEU 62 poor 10 40 - 24 - 5.5/6843=5, 1.8/8493=4...(8) HD2 ARG 31 - HA LEU 62 poor 10 38 - 25 - 3.0/953=4, 6855/3.6=3...(11) HD3 ARG 65 - HA ARG 31 lone 9 100 - 9 - 5.2/8532=1, 959/3.9=1 HD3 ARG 65 - HA LEU 62 poor 6 40 - 16 - 5.2/8532=4, 6.2/8530=4...(5) HD2 ARG 66 - HA LEU 62 poor 5 40 - 14 - 5.9/8543=4, 9027/4.8=3...(4) HB2 HIS 3 - HA ARG 31 lone 3 99 - 3 - HD3 ARG 36 - HA ARG 31 lone 3 68 - 4 - HD3 ARG 36 - HA LEU 62 poor 3 22 - 14 - ~6836=3, 7825/3.9=3...(4) HB2 HIS 3 - HA LEU 62 lone 1 39 - 3 - 6855/3.6=1 Peak 933 from cnoeabs.peaks (8.70, 4.12, 57.52 ppm; 3.73 A): 1 out of 6 assignments used, quality = 1.00: * H GLY 32 + HA ARG 31 OK 100 100 - 100 - 3.6=100 H MET 76 - HA ARG 31 OK 30 98 - 31 - 7053=9, 4.0/2530=5...(10) H LYS 21 - HA ARG 31 OK 22 99 - 22 - 7053=5, 960/3.9=3...(8) H MET 76 - HA LEU 62 poor 9 38 - 23 - 7053=7, 4.6/7071=3...(6) H GLY 32 - HA LEU 62 poor 7 40 - 16 - 6379=4, 6378/3.6=3, 4.7/6367=3 H LYS 21 - HA LEU 62 lone 4 39 - 9 - 7053=3 Peak 934 from cnoeabs.peaks (8.43, 1.79, 29.70 ppm; 3.53 A): 2 out of 12 assignments used, quality = 0.98: H ARG 31 + HB3 ARG 31 OK 87 100 - 87 - 4.0=67, 6371/1.8=15...(16) * H ARG 31 + HB2 ARG 31 OK 87 100 - 87 - 4.0=67, 6371/1.8=15...(16) H ARG 63 - HB2 ARG 31 OK 27 100 - 27 - 952/2.9=7, 925/3.0=5...(9) H ARG 63 - HB3 ARG 31 OK 27 100 - 27 - 952/2.9=7, 925/3.0=5...(9) H GLU 56 - HB3 ARG 31 lone 7 100 - 7 - 952/2.9=1, 925/3.0=1 H GLU 56 - HB2 ARG 31 lone 7 100 - 7 - 952/2.9=1, 925/3.0=1 H ASP 85 - HB3 ARG 31 lone 5 76 - 6 - H ASP 85 - HB2 ARG 31 lone 5 76 - 6 - H GLU 56 - HB3 GLU 49 lone 4 62 - 7 - 6729/3.0=2, 6737/3.0=1 H ARG 31 - HB3 GLU 49 lone 3 62 - 5 - H ASP 85 - HB3 GLU 49 lone 2 40 - 5 - H ARG 63 - HB3 GLU 49 lone 1 62 - 2 - Peak 935 from cnoeabs.peaks (4.12, 1.79, 29.70 ppm; 3.37 A): 2 out of 21 assignments used, quality = 1.00: * HA ARG 31 + HB2 ARG 31 OK 100 100 - 100 - 3.0=100 HA ARG 31 + HB3 ARG 31 OK 100 100 - 100 - 3.0=100 HB THR 30 - HB2 ARG 31 OK 30 99 - 30 - 919/4.0=10, 953/2.9=3...(10) HB THR 30 - HB3 ARG 31 OK 30 99 - 30 - 919/4.0=10, 953/2.9=3...(10) HA LEU 62 - HB3 ARG 31 OK 19 78 - 24 - 6367/4.0=3, 953/2.9=3...(10) HA LEU 62 - HB2 ARG 31 OK 19 78 - 24 - 6367/4.0=3, 953/2.9=3...(10) HA ASP 73 - HB3 GLU 49 OK 16 61 - 26 - ~1594=4, 2435/3.7=4...(10) HA ASP 73 - HB3 ARG 31 OK 10 99 - 10 - 2440/4.7=2, 6367/4.0=1 HA ASP 73 - HB2 ARG 31 OK 10 99 - 10 - 2440/4.7=2, 6367/4.0=1 HA TYR 60 - HB3 ARG 31 poor 8 73 - 11 - 1955/4.0=2, 8412/2.9=1 HA TYR 60 - HB2 ARG 31 poor 8 73 - 11 - 1955/4.0=2, 8412/2.9=1 HA ARG 31 - HB3 GLU 49 poor 7 62 - 12 - ~1597=2, 927=1, ~1603=1 HA3 GLY 47 - HB3 GLU 49 poor 5 34 - 15 - 8103/3.7=4, 1573/4.2=3...(5) HA LYS 80 - HB3 ARG 31 lone 5 65 - 7 - HA LYS 80 - HB2 ARG 31 lone 5 65 - 7 - HA3 GLY 47 - HB2 ARG 31 lone 4 65 - 7 - HA3 GLY 47 - HB3 ARG 31 lone 4 65 - 7 - HB THR 30 - HB3 GLU 49 lone 2 61 - 3 - HA LYS 80 - HB3 GLU 49 lone 2 34 - 4 - 4.5/8869=1, 6623/4.2=1 HA LEU 62 - HB3 GLU 49 lone 1 42 - 3 - HA TYR 60 - HB3 GLU 49 lone 0 38 - 1 - Peak 936 from cnoeabs.peaks (1.79, 1.79, 29.70 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 ARG 31 + HB3 ARG 31 OK 100 100 - 100 * HB2 ARG 31 + HB2 ARG 31 OK 100 100 - 100 HB3 GLU 49 + HB3 GLU 49 OK 61 61 - 100 Peak 937 from cnoeabs.peaks (1.79, 1.79, 29.70 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 ARG 31 + HB3 ARG 31 OK 100 100 - 100 HB2 ARG 31 + HB2 ARG 31 OK 100 100 - 100 HB3 GLU 49 + HB3 GLU 49 OK 61 61 - 100 Reference assignment not found: HB3 ARG 31 - HB2 ARG 31 Peak 938 from cnoeabs.peaks (1.71, 1.79, 29.70 ppm; 2.86 A): 2 out of 21 assignments used, quality = 1.00: * HG2 ARG 31 + HB2 ARG 31 OK 99 100 - 99 - 2.9=97, 955/1.8=12...(23) HG2 ARG 31 + HB3 ARG 31 OK 99 100 - 99 - 2.9=97, 955/1.8=12...(23) HB2 MET 76 - HB2 ARG 31 OK 34 98 - 35 - 2537=4, 2537/1.8=3...(15) HB2 MET 76 - HB3 ARG 31 OK 34 98 - 35 - 2537=4, 2537/1.8=3...(15) HG3 ARG 63 - HB2 ARG 31 OK 30 97 - 32 - 929/3.0=4, 6372/4.0=3...(10) HG3 ARG 63 - HB3 ARG 31 OK 30 97 - 32 - 929/3.0=4, 6372/4.0=3...(10) HD3 LYS 80 - HB3 ARG 31 lone 8 99 - 8 - HD3 LYS 80 - HB2 ARG 31 lone 8 99 - 8 - HB2 MET 42 - HB3 GLU 49 lone 5 61 - 9 - ~1599=2, 8071/8070=1, ~1591=1 HG2 ARG 31 - HB3 GLU 49 lone 5 62 - 8 - 954=1, ~1597=1 HB2 MET 42 - HB3 ARG 31 lone 4 99 - 4 - HB2 MET 42 - HB2 ARG 31 lone 4 99 - 4 - HD3 LYS 80 - HB3 GLU 49 lone 3 59 - 5 - HB ILE 22 - HB3 ARG 31 lone 2 76 - 3 - HB ILE 22 - HB2 ARG 31 lone 2 76 - 3 - HB2 LYS 26 - HB2 ARG 31 lone 2 87 - 2 - HB2 LYS 26 - HB3 ARG 31 lone 2 87 - 2 - HB2 LYS 26 - HB3 GLU 49 lone 2 48 - 4 - HB2 MET 76 - HB3 GLU 49 lone 2 58 - 3 - HB ILE 22 - HB3 GLU 49 lone 0 40 - 1 - HG3 ARG 63 - HB3 GLU 49 lone 0 57 - 1 - Peak 939 from cnoeabs.peaks (1.62, 1.79, 29.70 ppm; 2.95 A): 2 out of 39 assignments used, quality = 1.00: * HG3 ARG 31 + HB2 ARG 31 OK 100 100 - 100 - 2.9=100 HG3 ARG 31 + HB3 ARG 31 OK 100 100 - 100 - 2.9=100 HG2 ARG 66 - HB3 ARG 31 OK 41 99 - 42 - 2231=3, 957/2.9=3...(18) HG2 ARG 66 - HB2 ARG 31 OK 41 99 - 42 - 2231=3, 957/2.9=3...(18) HG3 ARG 66 - HB3 ARG 31 OK 41 98 - 42 - 2231=3, 957/2.9=3...(18) HG3 ARG 66 - HB2 ARG 31 OK 41 98 - 42 - 2231=3, 957/2.9=3...(18) HB3 MET 76 - HB2 ARG 31 OK 38 99 - 38 - 2546=4, 1.8/2537=4...(19) HB3 MET 76 - HB3 ARG 31 OK 38 99 - 38 - 2546=4, 1.8/2537=4...(19) HD3 LYS 21 - HB3 ARG 31 OK 28 99 - 29 - 491=3, 3.0/469=2...(13) HD2 LYS 21 - HB2 ARG 31 OK 28 99 - 29 - 491=3, 3.0/469=2...(13) HD2 LYS 21 - HB3 ARG 31 OK 28 99 - 29 - 491=3, 3.0/469=2...(13) HD3 LYS 21 - HB2 ARG 31 OK 28 99 - 29 - 491=3, 3.0/469=2...(13) HG3 LYS 21 - HB2 ARG 31 OK 17 63 - 27 - 1.8/469=3, 2.9/446=3...(11) HG3 LYS 21 - HB3 ARG 31 OK 17 63 - 27 - 1.8/469=3, 2.9/446=3...(11) HG LEU 62 - HB3 ARG 31 OK 16 97 - 16 - 963=2, 2020/4.0=2...(5) HG LEU 62 - HB2 ARG 31 OK 16 97 - 16 - 963=2, 2020/4.0=2...(5) HG3 ARG 31 - HB3 GLU 49 lone 5 62 - 9 - ~1597=1, 964=1 HG LEU 20 - HB3 GLU 49 lone 4 62 - 6 - ~8122=1 HG LEU 20 - HB3 ARG 31 lone 4 100 - 4 - HG LEU 20 - HB2 ARG 31 lone 4 100 - 4 - HB2 LYS 51 - HB3 ARG 31 lone 4 92 - 4 - HB2 LYS 51 - HB2 ARG 31 lone 4 92 - 4 - HG12 ILE 38 - HB3 ARG 31 lone 3 100 - 3 - HG12 ILE 38 - HB2 ARG 31 lone 3 100 - 3 - HD3 LYS 37 - HB3 GLU 49 lone 3 58 - 4 - HD3 LYS 37 - HB3 ARG 31 lone 2 98 - 2 - HD3 LYS 37 - HB2 ARG 31 lone 2 98 - 2 - HG2 ARG 66 - HB3 GLU 49 lone 2 60 - 4 - HG3 ARG 66 - HB3 GLU 49 lone 2 58 - 4 - HD2 LYS 21 - HB3 GLU 49 lone 2 60 - 3 - HD3 LYS 21 - HB3 GLU 49 lone 2 60 - 3 - HB3 MET 76 - HB3 GLU 49 lone 2 59 - 3 - HB3 LEU 29 - HB2 ARG 31 lone 1 68 - 2 - HB3 LEU 29 - HB3 ARG 31 lone 1 68 - 2 - HG3 LYS 21 - HB3 GLU 49 lone 1 32 - 3 - HG12 ILE 38 - HB3 GLU 49 lone 1 62 - 2 - HB2 LYS 51 - HB3 GLU 49 lone 1 52 - 2 - HG LEU 62 - HB3 GLU 49 lone 1 57 - 1 - HB3 LEU 29 - HB3 GLU 49 lone 0 35 - 1 - Peak 940 from cnoeabs.peaks (3.19, 1.79, 29.70 ppm; 3.61 A): 4 out of 21 assignments used, quality = 1.00: * HD2 ARG 31 + HB2 ARG 31 OK 100 100 - 100 - 3.5=100 HD2 ARG 31 + HB3 ARG 31 OK 100 100 - 100 - 3.5=100 HD3 ARG 31 + HB2 ARG 31 OK 99 99 - 100 - 3.5=100 HD3 ARG 31 + HB3 ARG 31 OK 99 99 - 100 - 3.5=100 HD2 ARG 66 - HB3 ARG 31 OK 42 100 - 43 - 1.8/2258=5, 958/2.9=4...(23) HD2 ARG 66 - HB2 ARG 31 OK 42 100 - 43 - 1.8/2258=5, 958/2.9=4...(23) HD3 ARG 63 - HB2 ARG 31 OK 35 100 - 36 - ~2089=4, 958/2.9=4...(17) HD3 ARG 63 - HB3 ARG 31 OK 35 100 - 36 - ~2089=4, 958/2.9=4...(17) HD3 ARG 65 - HB3 ARG 31 lone 7 100 - 7 - 958/2.9=1, 967/2.9=1 HD3 ARG 65 - HB2 ARG 31 lone 7 100 - 7 - 958/2.9=1, 967/2.9=1 HD3 ARG 36 - HB3 ARG 31 lone 3 87 - 3 - HD3 ARG 36 - HB2 ARG 31 lone 3 87 - 3 - HD2 ARG 66 - HB3 GLU 49 lone 3 62 - 4 - HD2 ARG 31 - HB3 GLU 49 lone 2 62 - 4 - HD3 ARG 31 - HB3 GLU 49 lone 2 59 - 4 - HB2 HIS 3 - HB3 ARG 31 lone 2 92 - 2 - HB2 HIS 3 - HB2 ARG 31 lone 2 92 - 2 - HD3 ARG 63 - HB3 GLU 49 lone 1 62 - 1 - HD3 ARG 65 - HB3 GLU 49 lone 1 61 - 1 - HD3 ARG 36 - HB3 GLU 49 lone 0 48 - 1 - HB2 HIS 3 - HB3 GLU 49 lone 0 52 - 1 - Peak 941 from cnoeabs.peaks (3.18, 1.79, 29.70 ppm; 3.61 A): 4 out of 21 assignments used, quality = 1.00: * HD3 ARG 31 + HB2 ARG 31 OK 100 100 - 100 - 3.5=100 HD3 ARG 31 + HB3 ARG 31 OK 100 100 - 100 - 3.5=100 HD2 ARG 31 + HB3 ARG 31 OK 99 99 - 100 - 3.5=100 HD2 ARG 31 + HB2 ARG 31 OK 99 99 - 100 - 3.5=100 HD2 ARG 66 - HB3 ARG 31 OK 42 100 - 43 - 1.8/2258=5, 959/2.9=4...(23) HD2 ARG 66 - HB2 ARG 31 OK 42 100 - 43 - 1.8/2258=5, 959/2.9=4...(23) HD3 ARG 63 - HB2 ARG 31 OK 35 100 - 36 - ~2089=4, 959/2.9=4...(17) HD3 ARG 63 - HB3 ARG 31 OK 35 100 - 36 - ~2089=4, 959/2.9=4...(17) HD3 ARG 65 - HB2 ARG 31 lone 7 100 - 7 - 959/2.9=1, 968/2.9=1 HD3 ARG 65 - HB3 ARG 31 lone 7 100 - 7 - 959/2.9=1, 968/2.9=1 HD2 ARG 66 - HB3 GLU 49 lone 3 62 - 4 - HD3 ARG 31 - HB3 GLU 49 lone 2 62 - 4 - HD2 ARG 31 - HB3 GLU 49 lone 2 59 - 4 - HB2 HIS 3 - HB3 ARG 31 lone 2 99 - 2 - HB2 HIS 3 - HB2 ARG 31 lone 2 99 - 2 - HD3 ARG 36 - HB3 ARG 31 lone 2 68 - 3 - HD3 ARG 36 - HB2 ARG 31 lone 2 68 - 3 - HD3 ARG 63 - HB3 GLU 49 lone 1 61 - 1 - HD3 ARG 65 - HB3 GLU 49 lone 1 62 - 1 - HB2 HIS 3 - HB3 GLU 49 lone 0 60 - 1 - HD3 ARG 36 - HB3 GLU 49 lone 0 35 - 1 - Peak 943 from cnoeabs.peaks (8.43, 1.79, 29.70 ppm; 3.53 A): 2 out of 12 assignments used, quality = 0.98: * H ARG 31 + HB3 ARG 31 OK 87 100 - 87 - 4.0=67, 6371/1.8=15...(16) H ARG 31 + HB2 ARG 31 OK 87 100 - 87 - 4.0=67, 6371/1.8=15...(16) H ARG 63 - HB2 ARG 31 OK 27 100 - 27 - 952/2.9=7, 925/3.0=5...(9) H ARG 63 - HB3 ARG 31 OK 27 100 - 27 - 952/2.9=7, 925/3.0=5...(9) H GLU 56 - HB3 ARG 31 lone 7 100 - 7 - 952/2.9=1, 925/3.0=1 H GLU 56 - HB2 ARG 31 lone 7 100 - 7 - 952/2.9=1, 925/3.0=1 H ASP 85 - HB3 ARG 31 lone 5 76 - 6 - H ASP 85 - HB2 ARG 31 lone 5 76 - 6 - H GLU 56 - HB3 GLU 49 lone 4 62 - 7 - 6729/3.0=2, 6737/3.0=1 H ARG 31 - HB3 GLU 49 lone 3 62 - 5 - H ASP 85 - HB3 GLU 49 lone 2 40 - 5 - H ARG 63 - HB3 GLU 49 lone 1 62 - 2 - Peak 944 from cnoeabs.peaks (4.12, 1.79, 29.70 ppm; 3.37 A): 2 out of 21 assignments used, quality = 1.00: HA ARG 31 + HB2 ARG 31 OK 100 100 - 100 - 3.0=100 * HA ARG 31 + HB3 ARG 31 OK 100 100 - 100 - 3.0=100 HB THR 30 - HB2 ARG 31 OK 30 99 - 30 - 919/4.0=10, 953/2.9=3...(10) HB THR 30 - HB3 ARG 31 OK 30 99 - 30 - 919/4.0=10, 953/2.9=3...(10) HA LEU 62 - HB3 ARG 31 OK 19 78 - 24 - 6367/4.0=3, 953/2.9=3...(10) HA LEU 62 - HB2 ARG 31 OK 19 78 - 24 - 6367/4.0=3, 953/2.9=3...(10) HA ASP 73 - HB3 GLU 49 OK 16 61 - 26 - ~1594=4, 2435/3.7=4...(10) HA ASP 73 - HB3 ARG 31 OK 10 99 - 10 - 2440/4.7=2, 6367/4.0=1 HA ASP 73 - HB2 ARG 31 OK 10 99 - 10 - 2440/4.7=2, 6367/4.0=1 HA TYR 60 - HB3 ARG 31 poor 8 73 - 11 - 1955/4.0=2, 8412/2.9=1 HA TYR 60 - HB2 ARG 31 poor 8 73 - 11 - 1955/4.0=2, 8412/2.9=1 HA ARG 31 - HB3 GLU 49 poor 7 62 - 12 - ~1597=2, 927=1, ~1603=1 HA3 GLY 47 - HB3 GLU 49 poor 5 34 - 15 - 8103/3.7=4, 1573/4.2=3...(5) HA LYS 80 - HB3 ARG 31 lone 5 65 - 7 - HA LYS 80 - HB2 ARG 31 lone 5 65 - 7 - HA3 GLY 47 - HB2 ARG 31 lone 4 65 - 7 - HA3 GLY 47 - HB3 ARG 31 lone 4 65 - 7 - HB THR 30 - HB3 GLU 49 lone 2 61 - 3 - HA LYS 80 - HB3 GLU 49 lone 2 34 - 4 - 4.5/8869=1, 6623/4.2=1 HA LEU 62 - HB3 GLU 49 lone 1 42 - 3 - HA TYR 60 - HB3 GLU 49 lone 0 38 - 1 - Peak 945 from cnoeabs.peaks (1.79, 1.79, 29.70 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 ARG 31 + HB3 ARG 31 OK 100 100 - 100 HB2 ARG 31 + HB2 ARG 31 OK 100 100 - 100 HB3 GLU 49 + HB3 GLU 49 OK 61 61 - 100 Reference assignment not found: HB2 ARG 31 - HB3 ARG 31 Peak 946 from cnoeabs.peaks (1.79, 1.79, 29.70 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 31 + HB3 ARG 31 OK 100 100 - 100 HB2 ARG 31 + HB2 ARG 31 OK 100 100 - 100 HB3 GLU 49 + HB3 GLU 49 OK 61 61 - 100 Peak 947 from cnoeabs.peaks (1.71, 1.79, 29.70 ppm; 2.86 A): 2 out of 21 assignments used, quality = 1.00: HG2 ARG 31 + HB2 ARG 31 OK 99 100 - 99 - 2.9=97, 955/1.8=12...(23) * HG2 ARG 31 + HB3 ARG 31 OK 99 100 - 99 - 2.9=97, 955/1.8=12...(23) HB2 MET 76 - HB2 ARG 31 OK 34 98 - 35 - 2537=4, 2537/1.8=3...(15) HB2 MET 76 - HB3 ARG 31 OK 34 98 - 35 - 2537=4, 2537/1.8=3...(15) HG3 ARG 63 - HB2 ARG 31 OK 30 97 - 32 - 929/3.0=4, 6372/4.0=3...(10) HG3 ARG 63 - HB3 ARG 31 OK 30 97 - 32 - 929/3.0=4, 6372/4.0=3...(10) HD3 LYS 80 - HB3 ARG 31 lone 8 99 - 8 - HD3 LYS 80 - HB2 ARG 31 lone 8 99 - 8 - HB2 MET 42 - HB3 GLU 49 lone 5 61 - 9 - ~1599=2, 8071/8070=1, ~1591=1 HG2 ARG 31 - HB3 GLU 49 lone 5 62 - 8 - 954=1, ~1597=1 HB2 MET 42 - HB3 ARG 31 lone 4 99 - 4 - HB2 MET 42 - HB2 ARG 31 lone 4 99 - 4 - HD3 LYS 80 - HB3 GLU 49 lone 3 59 - 5 - HB ILE 22 - HB3 ARG 31 lone 2 76 - 3 - HB ILE 22 - HB2 ARG 31 lone 2 76 - 3 - HB2 LYS 26 - HB2 ARG 31 lone 2 87 - 2 - HB2 LYS 26 - HB3 ARG 31 lone 2 87 - 2 - HB2 LYS 26 - HB3 GLU 49 lone 2 48 - 4 - HB2 MET 76 - HB3 GLU 49 lone 2 58 - 3 - HB ILE 22 - HB3 GLU 49 lone 0 40 - 1 - HG3 ARG 63 - HB3 GLU 49 lone 0 57 - 1 - Peak 948 from cnoeabs.peaks (1.62, 1.79, 29.70 ppm; 2.95 A): 2 out of 39 assignments used, quality = 1.00: HG3 ARG 31 + HB2 ARG 31 OK 100 100 - 100 - 2.9=100 * HG3 ARG 31 + HB3 ARG 31 OK 100 100 - 100 - 2.9=100 HG2 ARG 66 - HB3 ARG 31 OK 41 99 - 42 - 2231=3, 957/2.9=3...(18) HG2 ARG 66 - HB2 ARG 31 OK 41 99 - 42 - 2231=3, 957/2.9=3...(18) HG3 ARG 66 - HB3 ARG 31 OK 41 98 - 42 - 2231=3, 957/2.9=3...(18) HG3 ARG 66 - HB2 ARG 31 OK 41 98 - 42 - 2231=3, 957/2.9=3...(18) HB3 MET 76 - HB2 ARG 31 OK 38 99 - 38 - 2546=4, 1.8/2537=4...(19) HB3 MET 76 - HB3 ARG 31 OK 38 99 - 38 - 2546=4, 1.8/2537=4...(19) HD3 LYS 21 - HB3 ARG 31 OK 28 99 - 29 - 491=3, 3.0/469=2...(13) HD2 LYS 21 - HB2 ARG 31 OK 28 99 - 29 - 491=3, 3.0/469=2...(13) HD2 LYS 21 - HB3 ARG 31 OK 28 99 - 29 - 491=3, 3.0/469=2...(13) HD3 LYS 21 - HB2 ARG 31 OK 28 99 - 29 - 491=3, 3.0/469=2...(13) HG3 LYS 21 - HB2 ARG 31 OK 17 63 - 27 - 1.8/469=3, 2.9/446=3...(11) HG3 LYS 21 - HB3 ARG 31 OK 17 63 - 27 - 1.8/469=3, 2.9/446=3...(11) HG LEU 62 - HB3 ARG 31 OK 16 97 - 16 - 963=2, 2020/4.0=2...(5) HG LEU 62 - HB2 ARG 31 OK 16 97 - 16 - 963=2, 2020/4.0=2...(5) HG3 ARG 31 - HB3 GLU 49 lone 5 62 - 9 - ~1597=1, 964=1 HG LEU 20 - HB3 GLU 49 lone 4 62 - 6 - ~8122=1 HG LEU 20 - HB3 ARG 31 lone 4 100 - 4 - HG LEU 20 - HB2 ARG 31 lone 4 100 - 4 - HB2 LYS 51 - HB3 ARG 31 lone 4 92 - 4 - HB2 LYS 51 - HB2 ARG 31 lone 4 92 - 4 - HG12 ILE 38 - HB3 ARG 31 lone 3 100 - 3 - HG12 ILE 38 - HB2 ARG 31 lone 3 100 - 3 - HD3 LYS 37 - HB3 GLU 49 lone 3 58 - 4 - HD3 LYS 37 - HB3 ARG 31 lone 2 98 - 2 - HD3 LYS 37 - HB2 ARG 31 lone 2 98 - 2 - HG2 ARG 66 - HB3 GLU 49 lone 2 60 - 4 - HG3 ARG 66 - HB3 GLU 49 lone 2 58 - 4 - HD2 LYS 21 - HB3 GLU 49 lone 2 60 - 3 - HD3 LYS 21 - HB3 GLU 49 lone 2 60 - 3 - HB3 MET 76 - HB3 GLU 49 lone 2 59 - 3 - HB3 LEU 29 - HB2 ARG 31 lone 1 68 - 2 - HB3 LEU 29 - HB3 ARG 31 lone 1 68 - 2 - HG3 LYS 21 - HB3 GLU 49 lone 1 32 - 3 - HG12 ILE 38 - HB3 GLU 49 lone 1 62 - 2 - HB2 LYS 51 - HB3 GLU 49 lone 1 52 - 2 - HG LEU 62 - HB3 GLU 49 lone 1 57 - 1 - HB3 LEU 29 - HB3 GLU 49 lone 0 35 - 1 - Peak 949 from cnoeabs.peaks (3.19, 1.79, 29.70 ppm; 3.61 A): 4 out of 21 assignments used, quality = 1.00: HD2 ARG 31 + HB2 ARG 31 OK 100 100 - 100 - 3.5=100 * HD2 ARG 31 + HB3 ARG 31 OK 100 100 - 100 - 3.5=100 HD3 ARG 31 + HB2 ARG 31 OK 99 99 - 100 - 3.5=100 HD3 ARG 31 + HB3 ARG 31 OK 99 99 - 100 - 3.5=100 HD2 ARG 66 - HB3 ARG 31 OK 42 100 - 43 - 1.8/2258=5, 958/2.9=4...(23) HD2 ARG 66 - HB2 ARG 31 OK 42 100 - 43 - 1.8/2258=5, 958/2.9=4...(23) HD3 ARG 63 - HB2 ARG 31 OK 35 100 - 36 - ~2089=4, 958/2.9=4...(17) HD3 ARG 63 - HB3 ARG 31 OK 35 100 - 36 - ~2089=4, 958/2.9=4...(17) HD3 ARG 65 - HB3 ARG 31 lone 7 100 - 7 - 958/2.9=1, 967/2.9=1 HD3 ARG 65 - HB2 ARG 31 lone 7 100 - 7 - 958/2.9=1, 967/2.9=1 HD3 ARG 36 - HB3 ARG 31 lone 3 87 - 3 - HD3 ARG 36 - HB2 ARG 31 lone 3 87 - 3 - HD2 ARG 66 - HB3 GLU 49 lone 3 62 - 4 - HD2 ARG 31 - HB3 GLU 49 lone 2 62 - 4 - HD3 ARG 31 - HB3 GLU 49 lone 2 59 - 4 - HB2 HIS 3 - HB3 ARG 31 lone 2 92 - 2 - HB2 HIS 3 - HB2 ARG 31 lone 2 92 - 2 - HD3 ARG 63 - HB3 GLU 49 lone 1 62 - 1 - HD3 ARG 65 - HB3 GLU 49 lone 1 61 - 1 - HD3 ARG 36 - HB3 GLU 49 lone 0 48 - 1 - HB2 HIS 3 - HB3 GLU 49 lone 0 52 - 1 - Peak 950 from cnoeabs.peaks (3.18, 1.79, 29.70 ppm; 3.61 A): 4 out of 21 assignments used, quality = 1.00: HD3 ARG 31 + HB2 ARG 31 OK 100 100 - 100 - 3.5=100 * HD3 ARG 31 + HB3 ARG 31 OK 100 100 - 100 - 3.5=100 HD2 ARG 31 + HB3 ARG 31 OK 99 99 - 100 - 3.5=100 HD2 ARG 31 + HB2 ARG 31 OK 99 99 - 100 - 3.5=100 HD2 ARG 66 - HB3 ARG 31 OK 42 100 - 43 - 1.8/2258=5, 959/2.9=4...(23) HD2 ARG 66 - HB2 ARG 31 OK 42 100 - 43 - 1.8/2258=5, 959/2.9=4...(23) HD3 ARG 63 - HB2 ARG 31 OK 35 100 - 36 - ~2089=4, 959/2.9=4...(17) HD3 ARG 63 - HB3 ARG 31 OK 35 100 - 36 - ~2089=4, 959/2.9=4...(17) HD3 ARG 65 - HB2 ARG 31 lone 7 100 - 7 - 959/2.9=1, 968/2.9=1 HD3 ARG 65 - HB3 ARG 31 lone 7 100 - 7 - 959/2.9=1, 968/2.9=1 HD2 ARG 66 - HB3 GLU 49 lone 3 62 - 4 - HD3 ARG 31 - HB3 GLU 49 lone 2 62 - 4 - HD2 ARG 31 - HB3 GLU 49 lone 2 59 - 4 - HB2 HIS 3 - HB3 ARG 31 lone 2 99 - 2 - HB2 HIS 3 - HB2 ARG 31 lone 2 99 - 2 - HD3 ARG 36 - HB3 ARG 31 lone 2 68 - 3 - HD3 ARG 36 - HB2 ARG 31 lone 2 68 - 3 - HD3 ARG 63 - HB3 GLU 49 lone 1 61 - 1 - HD3 ARG 65 - HB3 GLU 49 lone 1 62 - 1 - HB2 HIS 3 - HB3 GLU 49 lone 0 60 - 1 - HD3 ARG 36 - HB3 GLU 49 lone 0 35 - 1 - Peak 952 from cnoeabs.peaks (8.43, 1.71, 27.05 ppm; 4.51 A): 2 out of 4 assignments used, quality = 0.99: * H ARG 31 + HG2 ARG 31 OK 98 100 - 98 - 4.6=92, 3.0/929=17...(19) H ARG 63 + HG2 ARG 31 OK 59 100 - 60 - 6853=10, 2.9/2042=8...(18) H GLU 56 - HG2 ARG 31 OK 12 100 - 11 - 961/1.8=1, 925/3.9=1...(4) H ASP 85 - HG2 ARG 31 lone 5 76 - 7 - Peak 953 from cnoeabs.peaks (4.12, 1.71, 27.05 ppm; 4.21 A): 1 out of 7 assignments used, quality = 1.00: * HA ARG 31 + HG2 ARG 31 OK 100 100 - 100 - 3.9=100 HB THR 30 - HG2 ARG 31 OK 36 99 - 36 - 919/4.6=14, 962/1.8=4...(12) HA LEU 62 - HG2 ARG 31 OK 28 78 - 35 - 3.6/952=8, ~2013=4...(15) HA TYR 60 - HG2 ARG 31 OK 14 73 - 19 - 8412=3, 1955/4.6=3...(7) HA ASP 73 - HG2 ARG 31 OK 11 99 - 11 - 6367/4.6=2, 962/1.8=1...(5) HA LYS 80 - HG2 ARG 31 poor 10 65 - 14 - 3.0/2642=2, 2.9/7128=2...(4) HA3 GLY 47 - HG2 ARG 31 lone 4 65 - 6 - ~8089=1 Peak 954 from cnoeabs.peaks (1.79, 1.71, 27.05 ppm; 2.79 A): 2 out of 10 assignments used, quality = 1.00: * HB2 ARG 31 + HG2 ARG 31 OK 95 100 - 95 - 2.9=90, 963/1.8=10...(23) HB3 ARG 31 + HG2 ARG 31 OK 95 100 - 95 - 2.9=90, 964/1.8=10...(23) HB2 ARG 66 - HG2 ARG 31 OK 24 100 - 24 - 963/1.8=3, 3.0/957=3...(9) HB3 LYS 21 - HG2 ARG 31 OK 18 99 - 19 - 963/1.8=2, 4.0/960=1, ~446=1 QE MET 76 - HG2 ARG 31 lone 10 100 - 10 - 4.2/957=1, 3.4/2550=1...(4) HB3 GLU 49 - HG2 ARG 31 lone 7 99 - 7 - ~1597=1 HB2 LYS 84 - HG2 ARG 31 lone 5 95 - 5 - HG2 PRO 11 - HG2 ARG 31 lone 4 100 - 4 - HG3 ARG 25 - HG2 ARG 31 lone 2 97 - 2 - HG2 ARG 25 - HG2 ARG 31 lone 2 93 - 2 - Peak 955 from cnoeabs.peaks (1.79, 1.71, 27.05 ppm; 2.79 A): 2 out of 10 assignments used, quality = 1.00: HB2 ARG 31 + HG2 ARG 31 OK 95 100 - 95 - 2.9=90, 963/1.8=10...(23) * HB3 ARG 31 + HG2 ARG 31 OK 95 100 - 95 - 2.9=90, 964/1.8=10...(23) HB2 ARG 66 - HG2 ARG 31 OK 24 100 - 24 - 963/1.8=3, 3.0/957=3...(9) HB3 LYS 21 - HG2 ARG 31 OK 18 99 - 19 - 963/1.8=2, 4.0/960=1, ~446=1 QE MET 76 - HG2 ARG 31 lone 10 100 - 10 - 4.2/957=1, 3.4/2550=1...(4) HB3 GLU 49 - HG2 ARG 31 lone 7 99 - 7 - ~1597=1 HB2 LYS 84 - HG2 ARG 31 lone 5 95 - 5 - HG2 PRO 11 - HG2 ARG 31 lone 4 100 - 4 - HG3 ARG 25 - HG2 ARG 31 lone 2 97 - 2 - HG2 ARG 25 - HG2 ARG 31 lone 2 93 - 2 - Peak 956 from cnoeabs.peaks (1.71, 1.71, 27.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 31 + HG2 ARG 31 OK 100 100 - 100 Peak 957 from cnoeabs.peaks (1.62, 1.71, 27.05 ppm; 2.43 A): 1 out of 13 assignments used, quality = 1.00: * HG3 ARG 31 + HG2 ARG 31 OK 100 100 - 100 - 1.8=100 HG2 ARG 66 - HG2 ARG 31 OK 22 99 - 23 - 3.0/959=2, 3.0/955=1...(6) HG3 ARG 66 - HG2 ARG 31 OK 22 98 - 23 - 3.0/959=2, 3.0/955=1...(6) HB3 MET 76 - HG2 ARG 31 OK 22 99 - 22 - 2542=4, 2546/2.9=2...(7) HG LEU 62 - HG2 ARG 31 OK 11 97 - 12 - 965=3, 4.9/952=2 HD2 LYS 21 - HG2 ARG 31 OK 11 99 - 11 - HD3 LYS 21 - HG2 ARG 31 OK 11 99 - 11 - HG3 LYS 21 - HG2 ARG 31 poor 8 63 - 13 - 2.9/954=1 HB2 LYS 51 - HG2 ARG 31 lone 2 92 - 2 - HG LEU 20 - HG2 ARG 31 lone 2 100 - 2 - HG12 ILE 38 - HG2 ARG 31 lone 1 100 - 1 - HD3 LYS 37 - HG2 ARG 31 lone 1 98 - 1 - HB3 LEU 29 - HG2 ARG 31 lone 1 68 - 1 - Peak 958 from cnoeabs.peaks (3.19, 1.71, 27.05 ppm; 3.42 A): 2 out of 7 assignments used, quality = 1.00: * HD2 ARG 31 + HG2 ARG 31 OK 100 100 - 100 - 3.0=100 HD3 ARG 31 + HG2 ARG 31 OK 99 99 - 100 - 3.0=100 HD3 ARG 63 - HG2 ARG 31 OK 45 100 - 45 - 1.8/2089=8, 3.0/2071=6...(20) HD2 ARG 66 - HG2 ARG 31 OK 40 100 - 40 - 967/1.8=4, 3.0/957=4...(20) HD3 ARG 65 - HG2 ARG 31 OK 12 100 - 12 - 967/1.8=1 HD3 ARG 36 - HG2 ARG 31 lone 4 87 - 5 - HB2 HIS 3 - HG2 ARG 31 lone 3 92 - 3 - Peak 959 from cnoeabs.peaks (3.18, 1.71, 27.05 ppm; 3.42 A): 2 out of 7 assignments used, quality = 1.00: * HD3 ARG 31 + HG2 ARG 31 OK 100 100 - 100 - 3.0=100 HD2 ARG 31 + HG2 ARG 31 OK 99 99 - 100 - 3.0=100 HD3 ARG 63 - HG2 ARG 31 OK 45 100 - 45 - 1.8/2089=8, 3.0/2071=6...(20) HD2 ARG 66 - HG2 ARG 31 OK 40 100 - 41 - 968/1.8=4, 3.0/957=4...(20) HD3 ARG 65 - HG2 ARG 31 OK 12 100 - 12 - 968/1.8=1 HB2 HIS 3 - HG2 ARG 31 lone 3 99 - 3 - HD3 ARG 36 - HG2 ARG 31 lone 3 68 - 4 - Peak 960 from cnoeabs.peaks (8.70, 1.71, 27.05 ppm; 5.99 A): 3 out of 3 assignments used, quality = 0.92: * H GLY 32 + HG2 ARG 31 OK 72 100 - 72 - 4.7/952=21, 3.6/929=20...(9) H MET 76 + HG2 ARG 31 OK 49 98 - 50 - 7053/3.9=8, 969/1.8=8...(14) H LYS 21 + HG2 ARG 31 OK 44 99 - 44 - 969/1.8=7, 6376/4.6=6...(15) Peak 961 from cnoeabs.peaks (8.43, 1.62, 27.05 ppm; 4.49 A): 3 out of 8 assignments used, quality = 1.00: * H ARG 31 + HG3 ARG 31 OK 98 100 - 98 - 4.6=90, 952/1.8=22...(17) H ARG 63 + HG LEU 62 OK 78 84 - 93 - 4.9=78, 6842/5.2=20...(9) H ARG 63 + HG3 ARG 31 OK 53 100 - 54 - 952/1.8=13, 6846=9...(16) H ARG 31 - HG LEU 62 OK 40 84 - 47 - 2028/2.1=7, 6373=6...(18) H GLU 56 - HG LEU 62 OK 17 84 - 21 - 6835/5.2=4, 2028/2.1=4...(7) H GLU 56 - HG3 ARG 31 OK 11 100 - 11 - 952/1.8=3, 925/3.9=1...(4) H ASP 85 - HG3 ARG 31 lone 6 76 - 7 - 952/1.8=1 H ASP 85 - HG LEU 62 lone 3 57 - 5 - Peak 962 from cnoeabs.peaks (4.12, 1.62, 27.05 ppm; 4.05 A): 2 out of 14 assignments used, quality = 1.00: * HA ARG 31 + HG3 ARG 31 OK 100 100 - 100 - 3.9=100 HA LEU 62 + HG LEU 62 OK 57 59 - 97 - 4.3=85, 3.0/2013=13...(22) HB THR 30 - HG3 ARG 31 OK 35 99 - 36 - 919/4.6=12, 953/1.8=6...(11) HA ARG 31 - HG LEU 62 OK 27 84 - 32 - 925/4.9=4, 3.0/6373=4...(16) HA LEU 62 - HG3 ARG 31 OK 25 78 - 32 - 953/1.8=5, 3.6/6846=4...(14) HB THR 30 - HG LEU 62 OK 16 82 - 19 - 919/4.9=6, 7653/2.1=4...(6) HA TYR 60 - HG LEU 62 OK 15 55 - 27 - 4.9/8386=8, 1955/4.9=7...(8) HA TYR 60 - HG3 ARG 31 OK 11 73 - 15 - 1955/4.6=3, 8412/1.8=3...(7) HA ASP 73 - HG3 ARG 31 OK 11 99 - 11 - 953/1.8=2, 6367/4.6=1, 2442=1 HA ASP 73 - HG LEU 62 poor 9 82 - 10 - 2442=2, 1987/5.2=1...(5) HA LYS 80 - HG3 ARG 31 lone 7 65 - 10 - 953/1.8=2, ~2642=1, ~7128=1 HA LYS 80 - HG LEU 62 lone 5 49 - 10 - 2.9/2013=2, 2623/5.2=1...(4) HA3 GLY 47 - HG LEU 62 lone 4 49 - 9 - 8095/2.1=2, ~8092=2...(4) HA3 GLY 47 - HG3 ARG 31 lone 4 65 - 6 - ~8089=1 Peak 963 from cnoeabs.peaks (1.79, 1.62, 27.05 ppm; 2.81 A): 2 out of 20 assignments used, quality = 1.00: HB3 ARG 31 + HG3 ARG 31 OK 96 100 - 96 - 2.9=92, 954/1.8=12...(21) * HB2 ARG 31 + HG3 ARG 31 OK 96 100 - 96 - 2.9=92, 955/1.8=12...(21) HB2 ARG 66 - HG3 ARG 31 OK 26 100 - 26 - 955/1.8=3, 2215=2...(12) HB3 LYS 21 - HG3 ARG 31 OK 17 99 - 17 - 955/1.8=2, 461=2...(5) HB3 ARG 31 - HG LEU 62 OK 12 84 - 14 - 2.9/957=1, 4.0/6373=1...(4) HB2 ARG 31 - HG LEU 62 OK 12 84 - 14 - 2.9/957=1, 4.0/6373=1...(4) QE MET 76 - HG3 ARG 31 OK 10 100 - 10 - 4.2/2534=2, 3.4/2551=1 HB3 GLU 49 - HG3 ARG 31 lone 7 99 - 7 - ~1597=1 QE MET 76 - HG LEU 62 lone 6 84 - 7 - ~8478=1 HB2 LYS 84 - HG3 ARG 31 lone 5 95 - 5 - HG2 PRO 11 - HG3 ARG 31 lone 5 100 - 5 - HB3 LYS 21 - HG LEU 62 lone 4 81 - 5 - HB2 ARG 66 - HG LEU 62 lone 3 84 - 4 - HG3 ARG 25 - HG3 ARG 31 lone 3 97 - 3 - HG2 ARG 25 - HG3 ARG 31 lone 2 93 - 3 - HG2 PRO 11 - HG LEU 62 lone 1 83 - 2 - HB2 LYS 84 - HG LEU 62 lone 1 75 - 1 - HG3 ARG 25 - HG LEU 62 lone 1 78 - 1 - HB3 GLU 49 - HG LEU 62 lone 1 82 - 1 - HG2 ARG 25 - HG LEU 62 lone 1 74 - 1 - Peak 964 from cnoeabs.peaks (1.79, 1.62, 27.05 ppm; 2.81 A): 2 out of 20 assignments used, quality = 1.00: * HB3 ARG 31 + HG3 ARG 31 OK 96 100 - 96 - 2.9=92, 954/1.8=12...(21) HB2 ARG 31 + HG3 ARG 31 OK 96 100 - 96 - 2.9=92, 955/1.8=12...(21) HB2 ARG 66 - HG3 ARG 31 OK 26 100 - 26 - 955/1.8=3, 2215=2...(12) HB3 LYS 21 - HG3 ARG 31 OK 17 99 - 17 - 955/1.8=2, 461=2...(5) HB3 ARG 31 - HG LEU 62 OK 12 84 - 14 - 2.9/957=1, 4.0/6373=1...(4) HB2 ARG 31 - HG LEU 62 OK 12 84 - 14 - 2.9/957=1, 4.0/6373=1...(4) QE MET 76 - HG3 ARG 31 OK 10 100 - 10 - 4.2/2534=2, 3.4/2551=1 HB3 GLU 49 - HG3 ARG 31 lone 7 99 - 7 - ~1597=1 QE MET 76 - HG LEU 62 lone 6 84 - 7 - ~8478=1 HB2 LYS 84 - HG3 ARG 31 lone 5 95 - 5 - HG2 PRO 11 - HG3 ARG 31 lone 5 100 - 5 - HB3 LYS 21 - HG LEU 62 lone 4 81 - 5 - HB2 ARG 66 - HG LEU 62 lone 3 84 - 4 - HG3 ARG 25 - HG3 ARG 31 lone 3 97 - 3 - HG2 ARG 25 - HG3 ARG 31 lone 2 93 - 3 - HG2 PRO 11 - HG LEU 62 lone 1 83 - 2 - HB2 LYS 84 - HG LEU 62 lone 1 75 - 1 - HG3 ARG 25 - HG LEU 62 lone 1 78 - 1 - HB3 GLU 49 - HG LEU 62 lone 1 82 - 1 - HG2 ARG 25 - HG LEU 62 lone 1 74 - 1 - Peak 965 from cnoeabs.peaks (1.71, 1.62, 27.05 ppm; 2.40 A): 1 out of 14 assignments used, quality = 1.00: * HG2 ARG 31 + HG3 ARG 31 OK 100 100 - 100 - 1.8=100 HG3 ARG 63 - HG3 ARG 31 OK 22 97 - 23 - ~2071=2, 2082/3.0=2...(10) HB2 MET 76 - HG3 ARG 31 OK 20 98 - 20 - 2534=3, 2537/2.9=2...(7) HG2 ARG 31 - HG LEU 62 poor 9 84 - 11 - 957=3, 952/4.9=2 HB2 MET 76 - HG LEU 62 poor 9 80 - 11 - 2534=2, 2530/4.3=1 HD3 LYS 80 - HG3 ARG 31 lone 4 99 - 4 - HG3 ARG 63 - HG LEU 62 lone 4 78 - 5 - 6853/4.9=3 HB ILE 22 - HG LEU 62 lone 3 57 - 5 - HB2 MET 42 - HG LEU 62 lone 3 82 - 3 - HD3 LYS 80 - HG LEU 62 lone 2 81 - 3 - HB2 MET 42 - HG3 ARG 31 lone 2 99 - 2 - HB ILE 22 - HG3 ARG 31 lone 1 76 - 2 - HB2 LYS 26 - HG3 ARG 31 lone 1 87 - 1 - HB2 LYS 26 - HG LEU 62 lone 1 67 - 1 - Peak 966 from cnoeabs.peaks (1.62, 1.62, 27.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 31 + HG3 ARG 31 OK 100 100 - 100 HG LEU 62 + HG LEU 62 OK 78 78 - 100 Peak 967 from cnoeabs.peaks (3.19, 1.62, 27.05 ppm; 3.40 A): 2 out of 14 assignments used, quality = 1.00: * HD2 ARG 31 + HG3 ARG 31 OK 100 100 - 100 - 3.0=100 HD3 ARG 31 + HG3 ARG 31 OK 99 99 - 100 - 3.0=100 HD2 ARG 66 - HG3 ARG 31 OK 38 100 - 39 - 1.8/2260=5, 958/1.8=5...(18) HD3 ARG 63 - HG3 ARG 31 OK 37 100 - 37 - ~2089=6, 958/1.8=5...(17) HD3 ARG 65 - HG3 ARG 31 OK 11 100 - 11 - 958/1.8=1 HD2 ARG 31 - HG LEU 62 OK 11 84 - 13 - 3.0/957=2, 6855/4.9=1 HD3 ARG 31 - HG LEU 62 OK 11 81 - 13 - 3.0/957=2, 6855/4.9=1 HD3 ARG 36 - HG LEU 62 lone 7 67 - 10 - 7825/2.1=3, ~7824=3...(4) HD3 ARG 63 - HG LEU 62 lone 5 84 - 6 - 5.5/6846=3 HD3 ARG 65 - HG LEU 62 lone 4 83 - 5 - HD2 ARG 66 - HG LEU 62 lone 4 83 - 5 - HD3 ARG 36 - HG3 ARG 31 lone 3 87 - 4 - HB2 HIS 3 - HG3 ARG 31 lone 2 92 - 2 - HB2 HIS 3 - HG LEU 62 lone 1 72 - 1 - Peak 968 from cnoeabs.peaks (3.18, 1.62, 27.05 ppm; 3.40 A): 2 out of 14 assignments used, quality = 1.00: * HD3 ARG 31 + HG3 ARG 31 OK 100 100 - 100 - 3.0=100 HD2 ARG 31 + HG3 ARG 31 OK 99 99 - 100 - 3.0=100 HD2 ARG 66 - HG3 ARG 31 OK 39 100 - 39 - 1.8/2260=5, 959/1.8=5...(18) HD3 ARG 63 - HG3 ARG 31 OK 37 100 - 37 - ~2089=6, 959/1.8=5...(17) HD3 ARG 65 - HG3 ARG 31 OK 11 100 - 11 - 959/1.8=1 HD3 ARG 31 - HG LEU 62 OK 11 84 - 13 - 3.0/957=2, 6855/4.9=1 HD2 ARG 31 - HG LEU 62 OK 11 81 - 13 - 3.0/957=2, 6855/4.9=1 HD3 ARG 63 - HG LEU 62 lone 5 83 - 6 - 5.5/6846=3 HD3 ARG 36 - HG LEU 62 lone 5 51 - 9 - ~7824=3, 7825/2.1=2...(4) HD3 ARG 65 - HG LEU 62 lone 4 84 - 5 - HD2 ARG 66 - HG LEU 62 lone 4 83 - 5 - HB2 HIS 3 - HG3 ARG 31 lone 2 99 - 2 - HD3 ARG 36 - HG3 ARG 31 lone 2 68 - 3 - HB2 HIS 3 - HG LEU 62 lone 1 82 - 1 - Peak 969 from cnoeabs.peaks (8.70, 1.62, 27.05 ppm; 6.50 A): 4 out of 6 assignments used, quality = 0.95: * H GLY 32 + HG3 ARG 31 OK 67 100 - 67 - 960/1.8=20, 4.7/963=15...(9) H MET 76 + HG3 ARG 31 OK 56 98 - 57 - 960/1.8=14, 7053/3.9=9...(15) H LYS 21 + HG3 ARG 31 OK 50 99 - 50 - 960/1.8=12, 6376/4.6=7...(14) H GLY 32 + HG LEU 62 OK 28 84 - 33 - 6378/4.9=8, 2440/4.3=6...(7) H MET 76 - HG LEU 62 OK 28 80 - 35 - 2440/4.3=9, 4.6/7078=4...(10) H LYS 21 - HG LEU 62 OK 23 82 - 28 - 4.6/6208=4, 2440/4.3=4...(7) Peak 970 from cnoeabs.peaks (8.43, 3.19, 43.26 ppm; 5.47 A): 6 out of 20 assignments used, quality = 1.00: * H ARG 31 + HD2 ARG 31 OK 96 100 - 96 - 6.0=74, 952/3.0=24...(20) H ARG 31 + HD3 ARG 31 OK 95 99 - 96 - 6.0=74, 952/3.0=24...(20) H ARG 63 + HD3 ARG 63 OK 79 79 - 99 - 5.5=96, 6852/3.0=24...(15) H ARG 63 + HD2 ARG 31 OK 69 100 - 69 - 952/3.0=14, 6846/3.0=8...(21) H ARG 63 + HD3 ARG 31 OK 67 98 - 69 - 952/3.0=14, 6846/3.0=8...(21) H ARG 31 + HD3 ARG 63 OK 60 80 - 75 - 2084/1.8=15, 2066/3.0=14...(19) H ARG 63 - HD3 ARG 65 OK 41 96 - 43 - 8486/6.2=18, 6855=5...(13) H ARG 31 - HD2 ARG 66 OK 34 77 - 45 - 6375=6, 4.6/958=5...(14) H GLU 56 - HD3 ARG 63 OK 30 79 - 38 - 2075/3.0=8, 2066/3.0=8...(9) H ARG 63 - HD2 ARG 66 OK 24 77 - 31 - 4.6/6869=4, 6855=4...(11) H ARG 31 - HD3 ARG 65 OK 18 96 - 18 - 8510/6.2=5, 6375=2...(5) H GLU 56 - HD2 ARG 31 OK 15 100 - 15 - 952/3.0=3, 961/3.0=2...(5) H GLU 56 - HD3 ARG 31 OK 15 98 - 15 - 952/3.0=3, 961/3.0=2...(5) H GLU 56 - HD3 ARG 65 OK 14 96 - 15 - 8510/6.2=4, 6738/3.4=2 H GLU 56 - HD2 ARG 66 poor 10 77 - 13 - 6740/2.9=4 H ASP 85 - HD2 ARG 66 poor 10 52 - 19 - 3.6/8535=3, 4.6/2226=3...(7) H ASP 85 - HD2 ARG 31 poor 9 76 - 11 - 952/3.0=1, 3.6/8535=1...(5) H ASP 85 - HD3 ARG 31 poor 8 72 - 11 - 952/3.0=1, 3.6/8535=1...(5) H ASP 85 - HD3 ARG 65 lone 5 69 - 8 - 8510/6.2=2, 3.6/8535=1 H ASP 85 - HD3 ARG 63 lone 5 53 - 8 - 2084/1.8=1 Peak 971 from cnoeabs.peaks (4.12, 3.19, 43.26 ppm; 4.43 A): 2 out of 35 assignments used, quality = 0.99: * HA ARG 31 + HD2 ARG 31 OK 93 100 - 93 - 5.4=55, 929/3.0=17...(28) HA ARG 31 + HD3 ARG 31 OK 92 99 - 93 - 5.4=55, 929/3.0=17...(28) HA ARG 31 - HD3 ARG 63 OK 45 80 - 57 - 8493/1.8=9, 929/3.0=8...(18) HB THR 30 - HD2 ARG 31 OK 35 99 - 36 - 919/6.0=10, 953/3.0=6...(10) HB THR 30 - HD3 ARG 31 OK 35 97 - 36 - 919/6.0=10, 953/3.0=6...(10) HB THR 30 - HD3 ARG 63 OK 32 78 - 42 - 8493/1.8=7, 919/5.5=6...(17) HA TYR 60 - HD3 ARG 63 OK 31 51 - 60 - 1951/1.8=11, 8412/3.0=8...(15) HA ARG 31 - HD2 ARG 66 OK 30 77 - 39 - 931=5, 3.9/958=4...(17) HB THR 30 - HD2 ARG 66 OK 26 76 - 35 - ~8655=8, ~8649=7...(9) HA LEU 62 - HD2 ARG 31 OK 24 78 - 31 - 953/3.0=5, 3.6/6855=3...(12) HA LYS 80 - HD3 ARG 65 OK 24 59 - 41 - 2629/3.0=3, 2629/3.0=3...(23) HA LEU 62 - HD3 ARG 31 OK 23 75 - 31 - 953/3.0=5, 3.6/6855=3...(12) HA LEU 62 - HD3 ARG 63 OK 15 55 - 27 - 6843/5.5=7, 8493/1.8=5...(9) HA LEU 62 - HD3 ARG 65 OK 14 71 - 20 - 8465/6.2=7, 8532/5.2=4...(5) HA ARG 31 - HD3 ARG 65 OK 11 96 - 11 - 932=2, 3.9/958=1...(5) HA TYR 60 - HD2 ARG 31 OK 11 73 - 15 - 8412/3.0=3, 1955/6.0=3...(6) HA TYR 60 - HD3 ARG 31 OK 10 70 - 15 - 8412/3.0=3, 1955/6.0=3...(6) HA LEU 62 - HD2 ARG 66 OK 10 54 - 20 - 8543/5.9=5, 4.8/9027=4...(6) HA ASP 73 - HD2 ARG 31 lone 8 99 - 8 - 953/3.0=2, 962/3.0=1, 6367/6.0=1 HA ASP 73 - HD3 ARG 31 lone 8 97 - 8 - 953/3.0=2, 962/3.0=1, 6367/6.0=1 HA LYS 80 - HD2 ARG 31 poor 8 65 - 11 - 953/3.0=2, ~2642=1, ~7128=1 HA LYS 80 - HD3 ARG 31 poor 7 62 - 11 - 953/3.0=2, ~2642=1, ~7128=1 HB THR 30 - HD3 ARG 65 lone 7 95 - 7 - 8530/6.2=1, ~7664=1 HA TYR 60 - HD3 ARG 65 lone 6 67 - 9 - 8532/5.2=2, 8530/6.2=2 HA ASP 73 - HD3 ARG 63 lone 6 78 - 7 - 8493/1.8=2 HA ASP 73 - HD3 ARG 65 lone 4 95 - 5 - 8465/6.2=1 HA LYS 80 - HD3 ARG 63 lone 4 45 - 8 - ~7119=1, ~7128=1 HA ASP 73 - HD2 ARG 66 lone 3 76 - 4 - 8543/5.9=1 HA TYR 60 - HD2 ARG 66 lone 3 50 - 6 - 8543/5.9=1, ~6787=1 HA3 GLY 47 - HD2 ARG 31 lone 3 65 - 4 - HA3 GLY 47 - HD3 ARG 31 lone 3 62 - 4 - HA3 GLY 47 - HD3 ARG 65 lone 2 59 - 3 - HA LYS 80 - HD2 ARG 66 lone 1 44 - 2 - HA3 GLY 47 - HD2 ARG 66 lone 1 44 - 2 - HA3 GLY 47 - HD3 ARG 63 lone 1 45 - 2 - Peak 972 from cnoeabs.peaks (1.79, 3.19, 43.26 ppm; 3.34 A): 5 out of 50 assignments used, quality = 1.00: HB3 ARG 31 + HD2 ARG 31 OK 93 100 - 93 - 3.5=83, 954/3.0=11...(20) * HB2 ARG 31 + HD2 ARG 31 OK 93 100 - 93 - 3.5=83, 954/3.0=11...(20) HB3 ARG 31 + HD3 ARG 31 OK 92 99 - 93 - 3.5=83, 954/3.0=11...(20) HB2 ARG 31 + HD3 ARG 31 OK 92 99 - 93 - 3.5=83, 954/3.0=11...(20) HB2 ARG 66 + HD2 ARG 66 OK 63 77 - 81 - 3.7=73, ~8524=4, ~8555=4...(11) HB2 ARG 66 - HD2 ARG 31 OK 37 100 - 37 - 3.7/2262=4, 1.8/2226=4...(16) HB2 ARG 66 - HD3 ARG 31 OK 36 99 - 37 - 3.7/2262=4, 1.8/2226=4...(16) HB3 ARG 31 - HD2 ARG 66 OK 29 77 - 38 - 2258/1.8=4, 2.9/958=3...(20) HB2 ARG 31 - HD2 ARG 66 OK 29 77 - 38 - 2258/1.8=4, 2.9/958=3...(20) HB3 ARG 31 - HD3 ARG 63 OK 25 80 - 32 - 2.9/958=4, ~2089=4...(17) HB2 ARG 31 - HD3 ARG 63 OK 25 80 - 32 - 2.9/958=4, ~2089=4...(17) HG3 ARG 25 - HD3 ARG 65 OK 22 91 - 25 - 3.0/2199=2, 3.0/2199=2...(13) HG2 ARG 25 - HD3 ARG 65 OK 21 87 - 24 - 3.0/2199=2, 3.0/2199=2...(13) HB2 LYS 84 - HD2 ARG 66 OK 18 69 - 26 - ~2259=3, ~2227=2...(16) HB3 LYS 21 - HD2 ARG 31 OK 17 99 - 17 - 955/3.0=2, 963/3.0=2, ~8552=1 HB3 LYS 21 - HD3 ARG 31 OK 16 96 - 17 - 955/3.0=2, 963/3.0=2, ~8552=1 HB3 LYS 21 - HD2 ARG 66 OK 16 74 - 22 - ~8551=4, 2258/1.8=2...(7) HG2 PRO 11 - HD3 ARG 65 OK 11 96 - 11 - ~8940=3, 1.8/2195=1 HB3 LYS 21 - HD3 ARG 63 OK 10 76 - 13 - 457/3.8=2, 457/3.8=2...(4) HG2 PRO 11 - HD2 ARG 66 poor 10 77 - 13 - 2258/1.8=1, 2222/3.7=1...(5) HB2 ARG 66 - HD3 ARG 65 lone 8 96 - 8 - 4.0/6899=2, 3.7/2262=1 QE MET 76 - HD2 ARG 31 lone 7 100 - 7 - 954/3.0=1 HB2 LYS 84 - HD2 ARG 31 lone 7 95 - 7 - QE MET 76 - HD3 ARG 31 lone 7 99 - 7 - 954/3.0=1 HB2 LYS 84 - HD3 ARG 31 lone 7 91 - 7 - HB3 ARG 31 - HD3 ARG 65 lone 5 96 - 5 - 2.9/958=1 HB2 ARG 31 - HD3 ARG 65 lone 5 96 - 5 - 2.9/958=1 HB2 ARG 66 - HD3 ARG 63 lone 5 80 - 6 - QE MET 76 - HD2 ARG 66 lone 5 77 - 6 - HG2 PRO 11 - HD2 ARG 31 lone 4 100 - 4 - HG2 PRO 11 - HD3 ARG 31 lone 4 98 - 4 - HG3 ARG 25 - HD3 ARG 63 lone 3 73 - 5 - HG2 ARG 25 - HD3 ARG 63 lone 3 69 - 4 - HG3 ARG 25 - HD2 ARG 31 lone 3 97 - 3 - HG3 ARG 25 - HD3 ARG 31 lone 3 94 - 3 - HG2 ARG 25 - HD2 ARG 31 lone 3 93 - 3 - HB3 GLU 49 - HD2 ARG 31 lone 3 99 - 3 - HG2 ARG 25 - HD3 ARG 31 lone 3 90 - 3 - HG3 ARG 25 - HD2 ARG 66 lone 3 71 - 4 - HB3 GLU 49 - HD3 ARG 31 lone 3 97 - 3 - HG2 PRO 11 - HD3 ARG 63 lone 3 79 - 3 - HG2 ARG 25 - HD2 ARG 66 lone 3 67 - 4 - HB3 GLU 49 - HD2 ARG 66 lone 3 76 - 3 - HB2 LYS 84 - HD3 ARG 65 lone 2 88 - 3 - QE MET 76 - HD3 ARG 63 lone 2 80 - 2 - QE MET 76 - HD3 ARG 65 lone 2 96 - 2 - HB3 LYS 21 - HD3 ARG 65 lone 2 93 - 2 - HB2 LYS 84 - HD3 ARG 63 lone 1 71 - 2 - HB3 GLU 49 - HD3 ARG 65 lone 1 95 - 1 - HB3 GLU 49 - HD3 ARG 63 lone 1 78 - 1 - Peak 973 from cnoeabs.peaks (1.79, 3.19, 43.26 ppm; 3.34 A): 5 out of 50 assignments used, quality = 1.00: * HB3 ARG 31 + HD2 ARG 31 OK 93 100 - 93 - 3.5=83, 954/3.0=11...(20) HB2 ARG 31 + HD2 ARG 31 OK 93 100 - 93 - 3.5=83, 954/3.0=11...(20) HB3 ARG 31 + HD3 ARG 31 OK 92 99 - 93 - 3.5=83, 954/3.0=11...(20) HB2 ARG 31 + HD3 ARG 31 OK 92 99 - 93 - 3.5=83, 954/3.0=11...(20) HB2 ARG 66 + HD2 ARG 66 OK 63 77 - 81 - 3.7=73, ~8524=4, ~8555=4...(11) HB2 ARG 66 - HD2 ARG 31 OK 37 100 - 37 - 3.7/2262=4, 1.8/2226=4...(16) HB2 ARG 66 - HD3 ARG 31 OK 36 99 - 37 - 3.7/2262=4, 1.8/2226=4...(16) HB3 ARG 31 - HD2 ARG 66 OK 29 77 - 38 - 2258/1.8=4, 2.9/958=3...(20) HB2 ARG 31 - HD2 ARG 66 OK 29 77 - 38 - 2258/1.8=4, 2.9/958=3...(20) HB3 ARG 31 - HD3 ARG 63 OK 25 80 - 32 - 2.9/958=4, ~2089=4...(17) HB2 ARG 31 - HD3 ARG 63 OK 25 80 - 32 - 2.9/958=4, ~2089=4...(17) HG3 ARG 25 - HD3 ARG 65 OK 22 91 - 25 - 3.0/2199=2, 3.0/2199=2...(13) HG2 ARG 25 - HD3 ARG 65 OK 21 87 - 24 - 3.0/2199=2, 3.0/2199=2...(13) HB2 LYS 84 - HD2 ARG 66 OK 18 69 - 26 - ~2259=3, ~2227=2...(16) HB3 LYS 21 - HD2 ARG 31 OK 17 99 - 17 - 955/3.0=2, 963/3.0=2, ~8552=1 HB3 LYS 21 - HD3 ARG 31 OK 16 96 - 17 - 955/3.0=2, 963/3.0=2, ~8552=1 HB3 LYS 21 - HD2 ARG 66 OK 16 74 - 22 - ~8551=4, 2258/1.8=2...(7) HG2 PRO 11 - HD3 ARG 65 OK 11 96 - 11 - ~8940=3, 1.8/2195=1 HB3 LYS 21 - HD3 ARG 63 OK 10 76 - 13 - 457/3.8=2, 457/3.8=2...(4) HG2 PRO 11 - HD2 ARG 66 poor 10 77 - 13 - 2258/1.8=1, 2222/3.7=1...(5) HB2 ARG 66 - HD3 ARG 65 lone 8 96 - 8 - 4.0/6899=2, 3.7/2262=1 QE MET 76 - HD2 ARG 31 lone 7 100 - 7 - 954/3.0=1 HB2 LYS 84 - HD2 ARG 31 lone 7 95 - 7 - QE MET 76 - HD3 ARG 31 lone 7 99 - 7 - 954/3.0=1 HB2 LYS 84 - HD3 ARG 31 lone 7 91 - 7 - HB3 ARG 31 - HD3 ARG 65 lone 5 96 - 5 - 2.9/958=1 HB2 ARG 31 - HD3 ARG 65 lone 5 96 - 5 - 2.9/958=1 HB2 ARG 66 - HD3 ARG 63 lone 5 80 - 6 - QE MET 76 - HD2 ARG 66 lone 5 77 - 6 - HG2 PRO 11 - HD2 ARG 31 lone 4 100 - 4 - HG2 PRO 11 - HD3 ARG 31 lone 4 98 - 4 - HG3 ARG 25 - HD3 ARG 63 lone 3 73 - 5 - HG2 ARG 25 - HD3 ARG 63 lone 3 69 - 4 - HG3 ARG 25 - HD2 ARG 31 lone 3 97 - 3 - HG3 ARG 25 - HD3 ARG 31 lone 3 94 - 3 - HG2 ARG 25 - HD2 ARG 31 lone 3 93 - 3 - HB3 GLU 49 - HD2 ARG 31 lone 3 99 - 3 - HG2 ARG 25 - HD3 ARG 31 lone 3 90 - 3 - HG3 ARG 25 - HD2 ARG 66 lone 3 71 - 4 - HB3 GLU 49 - HD3 ARG 31 lone 3 97 - 3 - HG2 PRO 11 - HD3 ARG 63 lone 3 79 - 3 - HG2 ARG 25 - HD2 ARG 66 lone 3 67 - 4 - HB3 GLU 49 - HD2 ARG 66 lone 3 76 - 3 - HB2 LYS 84 - HD3 ARG 65 lone 2 88 - 3 - QE MET 76 - HD3 ARG 63 lone 2 80 - 2 - QE MET 76 - HD3 ARG 65 lone 2 96 - 2 - HB3 LYS 21 - HD3 ARG 65 lone 2 93 - 2 - HB2 LYS 84 - HD3 ARG 63 lone 1 71 - 2 - HB3 GLU 49 - HD3 ARG 65 lone 1 95 - 1 - HB3 GLU 49 - HD3 ARG 63 lone 1 78 - 1 - Peak 974 from cnoeabs.peaks (1.71, 3.19, 43.26 ppm; 3.17 A): 4 out of 35 assignments used, quality = 1.00: * HG2 ARG 31 + HD2 ARG 31 OK 100 100 - 100 - 3.0=100 HG2 ARG 31 + HD3 ARG 31 OK 99 99 - 100 - 3.0=100 HG3 ARG 63 + HD3 ARG 63 OK 73 73 - 100 - 3.0=100 HG3 ARG 63 + HD2 ARG 31 OK 45 97 - 47 - 2082=5, 2082/1.8=5...(22) HG3 ARG 63 - HD3 ARG 31 OK 44 94 - 47 - 2082=5, 2082/1.8=5...(22) HD3 LYS 80 - HD3 ARG 65 OK 35 93 - 38 - 2697/3.0=5, 2697/3.0=5...(17) HG2 ARG 31 - HD3 ARG 63 OK 31 80 - 40 - 2089/1.8=7, 958=6...(20) HG2 ARG 31 - HD2 ARG 66 OK 29 77 - 37 - 958=5, 1.8/967=4...(18) HB2 MET 76 - HD2 ARG 31 OK 20 98 - 21 - 965/3.0=3, 2537/3.5=3...(7) HB2 MET 76 - HD3 ARG 31 OK 19 96 - 21 - 965/3.0=3, 2537/3.5=3...(7) HG3 ARG 63 - HD3 ARG 65 OK 14 91 - 15 - 2082=2, 1.8/2073=2, 3.0/2091=1 HG2 ARG 31 - HD3 ARG 65 OK 10 96 - 11 - 958=2, 1.8/968=1 HD3 LYS 80 - HD2 ARG 31 lone 8 99 - 8 - HD3 LYS 80 - HD3 ARG 31 lone 8 96 - 8 - HD3 LYS 80 - HD3 ARG 63 lone 7 76 - 9 - 2089/1.8=2, 2071/3.0=1 HB2 MET 76 - HD2 ARG 66 lone 6 73 - 8 - 2534/3.0=1, 2534/3.0=1 HG3 ARG 63 - HD2 ARG 66 lone 5 71 - 7 - HB2 MET 76 - HD3 ARG 63 lone 4 75 - 6 - HB2 MET 42 - HD3 ARG 63 lone 3 78 - 4 - HB2 MET 42 - HD2 ARG 31 lone 3 99 - 3 - HB2 MET 42 - HD3 ARG 31 lone 3 97 - 3 - HB ILE 22 - HD3 ARG 65 lone 3 69 - 4 - HB2 LYS 26 - HD3 ARG 63 lone 3 63 - 4 - HB2 LYS 26 - HD3 ARG 65 lone 2 80 - 3 - HD3 LYS 80 - HD2 ARG 66 lone 2 74 - 2 - HB2 LYS 26 - HD2 ARG 31 lone 2 87 - 2 - HB2 LYS 26 - HD3 ARG 31 lone 2 83 - 2 - HB ILE 22 - HD2 ARG 31 lone 2 76 - 2 - HB2 LYS 26 - HD2 ARG 66 lone 1 61 - 2 - HB ILE 22 - HD3 ARG 31 lone 1 72 - 2 - HB2 MET 42 - HD2 ARG 66 lone 1 76 - 2 - HB2 MET 76 - HD3 ARG 65 lone 1 93 - 1 - HB2 MET 42 - HD3 ARG 65 lone 1 95 - 1 - HB ILE 22 - HD3 ARG 63 lone 1 53 - 1 - HB ILE 22 - HD2 ARG 66 lone 0 52 - 1 - Peak 975 from cnoeabs.peaks (1.62, 3.19, 43.26 ppm; 3.65 A): 8 out of 65 assignments used, quality = 1.00: * HG3 ARG 31 + HD2 ARG 31 OK 100 100 - 100 - 3.0=100 HG3 ARG 31 + HD3 ARG 31 OK 99 99 - 100 - 3.0=100 HG2 ARG 66 + HD2 ARG 66 OK 75 75 - 100 - 3.0=100 HG3 ARG 66 + HD2 ARG 66 OK 73 73 - 100 - 3.0=100 HG2 ARG 66 + HD2 ARG 31 OK 57 99 - 58 - 3.0/2262=6, 2235=5...(28) HG3 ARG 66 + HD2 ARG 31 OK 56 98 - 58 - 3.0/2262=6, 2235=5...(28) HG2 ARG 66 + HD3 ARG 31 OK 55 97 - 58 - 3.0/2262=6, 2235=5...(28) HG3 ARG 66 + HD3 ARG 31 OK 54 96 - 58 - 3.0/2262=6, 2235=5...(28) HG3 ARG 31 - HD3 ARG 63 OK 35 80 - 44 - ~2089=6, 1.8/958=6...(17) HG3 ARG 31 - HD2 ARG 66 OK 34 77 - 45 - 967=6, 2260/1.8=5...(21) HB3 MET 76 - HD2 ARG 31 OK 28 99 - 28 - 957/3.0=4, 2546/3.5=4...(8) HB3 MET 76 - HD3 ARG 31 OK 27 96 - 28 - 957/3.0=4, 2546/3.5=4...(8) HD2 LYS 21 - HD2 ARG 66 OK 19 75 - 25 - ~8551=5, 2260/1.8=3...(10) HD3 LYS 21 - HD2 ARG 66 OK 19 75 - 25 - ~8551=5, 2260/1.8=3...(10) HD3 LYS 21 - HD2 ARG 31 OK 18 99 - 18 - 957/3.0=2, 491/3.5=2...(6) HD2 LYS 21 - HD2 ARG 31 OK 18 99 - 18 - 957/3.0=2, 491/3.5=2...(6) HD2 LYS 21 - HD3 ARG 31 OK 17 97 - 18 - 957/3.0=2, 491/3.5=2...(6) HD3 LYS 21 - HD3 ARG 31 OK 17 97 - 18 - 957/3.0=2, 491/3.5=2...(6) HG LEU 62 - HD2 ARG 31 OK 17 97 - 17 - 957/3.0=2, 4.9/6855=2...(8) HG LEU 62 - HD3 ARG 31 OK 16 94 - 17 - 957/3.0=2, 4.9/6855=2...(8) HG2 ARG 66 - HD3 ARG 65 OK 15 94 - 15 - 4.9/6905=2, 3.0/2262=2...(7) HG3 ARG 66 - HD3 ARG 65 OK 14 93 - 15 - 4.9/6905=2, 3.0/2262=2...(7) HG3 LYS 21 - HD2 ARG 31 OK 14 63 - 22 - ~8552=2, 480/3.5=2...(5) HG3 ARG 31 - HD3 ARG 65 OK 14 96 - 14 - 968=2, 1.8/958=2...(4) HG3 LYS 21 - HD3 ARG 31 OK 13 60 - 22 - ~8552=2, 480/3.5=2...(5) HG3 LYS 21 - HD2 ARG 66 OK 10 42 - 25 - ~8551=6, ~8528=3...(9) HB3 MET 76 - HD2 ARG 66 poor 8 74 - 11 - ~8521=1, 2260/1.8=1, 2546/3.7=1 HG2 ARG 66 - HD3 ARG 63 lone 8 77 - 10 - HG LEU 20 - HD2 ARG 66 lone 8 77 - 10 - 404/5.9=1, 2260/1.8=1 HG3 ARG 66 - HD3 ARG 63 lone 7 75 - 10 - HG LEU 62 - HD3 ARG 65 lone 6 91 - 7 - 4.9/6855=1, ~8480=1 HD2 LYS 21 - HD3 ARG 63 lone 5 77 - 7 - HD3 LYS 21 - HD3 ARG 63 lone 5 77 - 7 - HG LEU 62 - HD3 ARG 63 lone 5 73 - 7 - 6846/5.5=4 HB3 MET 76 - HD3 ARG 63 lone 5 76 - 7 - 6846/5.5=1 HB2 LYS 51 - HD2 ARG 66 lone 5 66 - 7 - ~1663=2 HG3 LYS 21 - HD3 ARG 63 poor 5 43 - 12 - ~2088=1 HG LEU 62 - HD2 ARG 66 lone 4 71 - 6 - HG12 ILE 38 - HD2 ARG 66 lone 3 77 - 4 - HD3 LYS 37 - HD2 ARG 66 lone 3 73 - 4 - HB2 LYS 51 - HD2 ARG 31 lone 3 92 - 3 - HG LEU 20 - HD2 ARG 31 lone 3 100 - 3 - HG LEU 20 - HD3 ARG 31 lone 3 99 - 3 - HB2 LYS 51 - HD3 ARG 31 lone 3 89 - 3 - HG LEU 20 - HD3 ARG 65 lone 3 96 - 3 - HD3 LYS 37 - HD2 ARG 31 lone 3 98 - 3 - HD3 LYS 37 - HD3 ARG 31 lone 3 96 - 3 - HG12 ILE 38 - HD2 ARG 31 lone 3 100 - 3 - HG12 ILE 38 - HD3 ARG 31 lone 3 99 - 3 - HG LEU 20 - HD3 ARG 63 lone 2 80 - 3 - HD3 LYS 37 - HD3 ARG 63 lone 2 75 - 3 - HG12 ILE 38 - HD3 ARG 63 lone 2 80 - 2 - HB3 MET 76 - HD3 ARG 65 lone 2 93 - 2 - HD2 LYS 21 - HD3 ARG 65 lone 2 94 - 2 - HD3 LYS 21 - HD3 ARG 65 lone 2 94 - 2 - HG12 ILE 38 - HD3 ARG 65 lone 2 96 - 2 - HB3 LEU 29 - HD2 ARG 66 lone 2 46 - 3 - HD3 LYS 37 - HD3 ARG 65 lone 2 93 - 2 - HB3 LEU 29 - HD2 ARG 31 lone 1 68 - 2 - HB3 LEU 29 - HD3 ARG 31 lone 1 65 - 2 - HB3 LEU 29 - HD3 ARG 63 lone 1 47 - 3 - HB2 LYS 51 - HD3 ARG 63 lone 1 68 - 2 - HB3 LEU 29 - HD3 ARG 65 lone 1 62 - 1 - HB2 LYS 51 - HD3 ARG 65 lone 1 85 - 1 - HG3 LYS 21 - HD3 ARG 65 lone 1 57 - 1 - Peak 976 from cnoeabs.peaks (3.19, 3.19, 43.26 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD2 ARG 31 + HD2 ARG 31 OK 100 100 - 100 HD3 ARG 31 + HD3 ARG 31 OK 96 96 - 100 HD3 ARG 65 + HD3 ARG 65 OK 95 95 - 100 HD3 ARG 63 + HD3 ARG 63 OK 79 79 - 100 HD2 ARG 66 + HD2 ARG 66 OK 77 77 - 100 Peak 977 from cnoeabs.peaks (3.18, 3.19, 43.26 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD3 ARG 31 + HD3 ARG 31 OK 99 99 - 100 HD2 ARG 31 + HD2 ARG 31 OK 99 99 - 100 HD3 ARG 65 + HD3 ARG 65 OK 96 96 - 100 HD3 ARG 63 + HD3 ARG 63 OK 78 78 - 100 HD2 ARG 66 + HD2 ARG 66 OK 77 77 - 100 Reference assignment not found: HD3 ARG 31 - HD2 ARG 31 Peak 979 from cnoeabs.peaks (8.43, 3.18, 43.26 ppm; 5.47 A): 6 out of 20 assignments used, quality = 1.00: * H ARG 31 + HD3 ARG 31 OK 96 100 - 96 - 6.0=74, 952/3.0=24...(20) H ARG 31 + HD2 ARG 31 OK 95 99 - 96 - 6.0=74, 952/3.0=24...(20) H ARG 63 + HD3 ARG 63 OK 78 78 - 99 - 5.5=96, 6852/3.0=24...(15) H ARG 63 + HD3 ARG 31 OK 69 100 - 69 - 952/3.0=14, 6846/3.0=8...(21) H ARG 63 + HD2 ARG 31 OK 67 98 - 69 - 952/3.0=14, 6846/3.0=8...(21) H ARG 31 + HD3 ARG 63 OK 59 79 - 75 - 2084/1.8=15, 2066/3.0=14...(19) H ARG 63 - HD3 ARG 65 OK 41 96 - 42 - 8486/6.2=18, 6855=5...(13) H ARG 31 - HD2 ARG 66 OK 35 77 - 45 - 6375=6, 4.6/959=5...(14) H GLU 56 - HD3 ARG 63 OK 29 78 - 37 - 2075/3.0=8, 2066/3.0=8...(9) H ARG 63 - HD2 ARG 66 OK 24 77 - 31 - 4.6/6869=4, 6855=4...(11) H ARG 31 - HD3 ARG 65 OK 18 97 - 18 - 8510/6.2=5, 6375=2...(5) H GLU 56 - HD3 ARG 31 OK 15 100 - 15 - 952/3.0=3, 961/3.0=2...(5) H GLU 56 - HD2 ARG 31 OK 15 98 - 15 - 952/3.0=3, 961/3.0=2...(5) H GLU 56 - HD3 ARG 65 OK 14 96 - 15 - 8510/6.2=4, 6738/3.4=2 H GLU 56 - HD2 ARG 66 poor 10 77 - 13 - 6740/2.9=4 H ASP 85 - HD2 ARG 66 poor 10 52 - 19 - 3.6/8535=3, 4.6/2226=3...(7) H ASP 85 - HD3 ARG 31 poor 9 76 - 11 - 952/3.0=1, 3.6/8535=1...(5) H ASP 85 - HD2 ARG 31 poor 8 72 - 11 - 952/3.0=1, 3.6/8535=1...(5) H ASP 85 - HD3 ARG 65 lone 6 70 - 8 - 8510/6.2=2, 3.6/8535=1 H ASP 85 - HD3 ARG 63 lone 5 53 - 8 - 2084/1.8=1 Peak 980 from cnoeabs.peaks (4.12, 3.18, 43.26 ppm; 4.43 A): 2 out of 35 assignments used, quality = 0.99: * HA ARG 31 + HD3 ARG 31 OK 93 100 - 93 - 5.4=55, 929/3.0=17...(28) HA ARG 31 + HD2 ARG 31 OK 92 99 - 93 - 5.4=55, 929/3.0=17...(28) HA ARG 31 - HD3 ARG 63 OK 44 79 - 57 - 8493/1.8=9, 929/3.0=8...(18) HB THR 30 - HD3 ARG 31 OK 36 99 - 37 - 919/6.0=10, 2.1/8656=6...(10) HB THR 30 - HD2 ARG 31 OK 35 97 - 36 - 919/6.0=10, 953/3.0=6...(10) HB THR 30 - HD3 ARG 63 OK 33 77 - 42 - 8493/1.8=7, 919/5.5=6...(17) HA TYR 60 - HD3 ARG 63 OK 30 51 - 60 - 1951/1.8=11, 8412/3.0=8...(15) HA ARG 31 - HD2 ARG 66 OK 30 77 - 39 - 932=5, 3.9/959=4...(17) HB THR 30 - HD2 ARG 66 OK 27 76 - 36 - ~8655=8, ~8649=7...(9) HA LYS 80 - HD3 ARG 65 OK 24 60 - 41 - 2629/3.0=3, 2629/3.0=3...(23) HA LEU 62 - HD3 ARG 31 OK 24 78 - 31 - 953/3.0=5, 3.6/6855=3...(12) HA LEU 62 - HD2 ARG 31 OK 23 75 - 31 - 953/3.0=5, 3.6/6855=3...(12) HA LEU 62 - HD3 ARG 63 OK 15 55 - 28 - 6843/5.5=7, 8493/1.8=5...(9) HA LEU 62 - HD3 ARG 65 OK 14 72 - 20 - 8465/6.2=7, 8532/5.2=4...(5) HA ARG 31 - HD3 ARG 65 OK 11 97 - 12 - 932=2, 3.9/959=1...(5) HA TYR 60 - HD3 ARG 31 OK 11 73 - 15 - 8412/3.0=3, 1955/6.0=3...(6) HA LEU 62 - HD2 ARG 66 OK 10 54 - 20 - 8543/5.9=5, 4.8/9027=4...(6) HA TYR 60 - HD2 ARG 31 OK 10 70 - 15 - 8412/3.0=3, 1955/6.0=3...(6) HA ASP 73 - HD3 ARG 31 lone 8 99 - 8 - 953/3.0=2, 962/3.0=1, 6367/6.0=1 HA ASP 73 - HD2 ARG 31 lone 8 97 - 8 - 953/3.0=2, 962/3.0=1, 6367/6.0=1 HA LYS 80 - HD3 ARG 31 poor 8 65 - 11 - 953/3.0=2, ~2642=1, ~7128=1 HB THR 30 - HD3 ARG 65 lone 7 95 - 7 - 8530/6.2=1, ~7664=1 HA LYS 80 - HD2 ARG 31 poor 7 62 - 11 - 953/3.0=2, ~2642=1, ~7128=1 HA TYR 60 - HD3 ARG 65 lone 6 67 - 9 - 8532/5.2=2, 8530/6.2=2 HA ASP 73 - HD3 ARG 63 lone 6 77 - 7 - 8493/1.8=2 HA ASP 73 - HD3 ARG 65 lone 5 95 - 5 - 8465/6.2=1 HA LYS 80 - HD3 ARG 63 lone 3 45 - 8 - ~7119=1, ~7128=1 HA ASP 73 - HD2 ARG 66 lone 3 76 - 4 - 8543/5.9=1 HA TYR 60 - HD2 ARG 66 lone 3 50 - 6 - 8543/5.9=1, ~6787=1 HA3 GLY 47 - HD3 ARG 31 lone 3 65 - 4 - HA3 GLY 47 - HD2 ARG 31 lone 3 62 - 4 - HA3 GLY 47 - HD3 ARG 65 lone 2 60 - 3 - HA LYS 80 - HD2 ARG 66 lone 1 44 - 2 - HA3 GLY 47 - HD2 ARG 66 lone 1 44 - 2 - HA3 GLY 47 - HD3 ARG 63 lone 1 45 - 2 - Peak 981 from cnoeabs.peaks (1.79, 3.18, 43.26 ppm; 3.34 A): 5 out of 50 assignments used, quality = 1.00: HB3 ARG 31 + HD3 ARG 31 OK 93 100 - 93 - 3.5=83, 954/3.0=11...(20) * HB2 ARG 31 + HD3 ARG 31 OK 93 100 - 93 - 3.5=83, 954/3.0=11...(20) HB3 ARG 31 + HD2 ARG 31 OK 92 99 - 93 - 3.5=83, 954/3.0=11...(20) HB2 ARG 31 + HD2 ARG 31 OK 92 99 - 93 - 3.5=83, 954/3.0=11...(20) HB2 ARG 66 + HD2 ARG 66 OK 63 77 - 81 - 3.7=73, ~8524=4, ~8555=4...(11) HB2 ARG 66 - HD3 ARG 31 OK 37 100 - 37 - 3.7/2262=4, 1.8/2226=4...(16) HB2 ARG 66 - HD2 ARG 31 OK 36 99 - 37 - 3.7/2262=4, 1.8/2226=4...(16) HB3 ARG 31 - HD2 ARG 66 OK 29 77 - 38 - 2258/1.8=4, 2.9/959=3...(20) HB2 ARG 31 - HD2 ARG 66 OK 29 77 - 38 - 2258/1.8=4, 2.9/959=3...(20) HB3 ARG 31 - HD3 ARG 63 OK 25 79 - 32 - 2.9/959=4, ~2089=4...(17) HB2 ARG 31 - HD3 ARG 63 OK 25 79 - 32 - 2.9/959=4, ~2089=4...(17) HG3 ARG 25 - HD3 ARG 65 OK 23 91 - 25 - 3.0/2199=2, 3.0/2199=2...(13) HG2 ARG 25 - HD3 ARG 65 OK 22 88 - 25 - 3.0/2199=2, 3.0/2199=2...(13) HB2 LYS 84 - HD2 ARG 66 OK 18 69 - 26 - ~2259=3, ~2227=2...(16) HB3 LYS 21 - HD3 ARG 31 OK 17 99 - 17 - 955/3.0=2, 963/3.0=2, ~8552=1 HB3 LYS 21 - HD2 ARG 31 OK 16 96 - 17 - 955/3.0=2, 963/3.0=2, ~8552=1 HB3 LYS 21 - HD2 ARG 66 OK 16 74 - 22 - ~8551=4, 2258/1.8=2...(7) HG2 PRO 11 - HD3 ARG 65 OK 11 96 - 11 - ~8940=3, 1.8/2195=1 HB3 LYS 21 - HD3 ARG 63 poor 10 75 - 13 - 457/3.8=2, 457/3.8=2...(4) HG2 PRO 11 - HD2 ARG 66 poor 10 77 - 13 - 2258/1.8=1, 2222/3.7=1...(5) HB2 ARG 66 - HD3 ARG 65 lone 8 97 - 8 - 4.0/6899=2, 3.7/2262=1 QE MET 76 - HD3 ARG 31 lone 7 100 - 7 - 955/3.0=1 HB2 LYS 84 - HD3 ARG 31 lone 7 95 - 7 - QE MET 76 - HD2 ARG 31 lone 7 99 - 7 - 954/3.0=1 HB2 LYS 84 - HD2 ARG 31 lone 7 91 - 7 - HB3 ARG 31 - HD3 ARG 65 lone 5 97 - 5 - 2.9/959=1 HB2 ARG 31 - HD3 ARG 65 lone 5 97 - 5 - 2.9/959=1 QE MET 76 - HD2 ARG 66 lone 5 77 - 6 - HB2 ARG 66 - HD3 ARG 63 lone 5 79 - 6 - HG2 PRO 11 - HD3 ARG 31 lone 4 100 - 4 - HG2 PRO 11 - HD2 ARG 31 lone 4 98 - 4 - HG3 ARG 25 - HD3 ARG 63 lone 3 72 - 5 - HG3 ARG 25 - HD3 ARG 31 lone 3 97 - 3 - HG2 ARG 25 - HD3 ARG 63 lone 3 69 - 4 - HG3 ARG 25 - HD2 ARG 31 lone 3 94 - 3 - HG2 ARG 25 - HD3 ARG 31 lone 3 93 - 3 - HB3 GLU 49 - HD3 ARG 31 lone 3 99 - 3 - HG3 ARG 25 - HD2 ARG 66 lone 3 71 - 4 - HG2 ARG 25 - HD2 ARG 31 lone 3 90 - 3 - HB3 GLU 49 - HD2 ARG 31 lone 3 97 - 3 - HG2 PRO 11 - HD3 ARG 63 lone 3 78 - 3 - HG2 ARG 25 - HD2 ARG 66 lone 3 67 - 4 - HB3 GLU 49 - HD2 ARG 66 lone 3 76 - 3 - HB2 LYS 84 - HD3 ARG 65 lone 2 89 - 3 - QE MET 76 - HD3 ARG 65 lone 2 97 - 2 - QE MET 76 - HD3 ARG 63 lone 2 79 - 2 - HB3 LYS 21 - HD3 ARG 65 lone 2 94 - 2 - HB2 LYS 84 - HD3 ARG 63 lone 1 70 - 2 - HB3 GLU 49 - HD3 ARG 65 lone 1 95 - 1 - HB3 GLU 49 - HD3 ARG 63 lone 1 77 - 1 - Peak 982 from cnoeabs.peaks (1.79, 3.18, 43.26 ppm; 3.34 A): 5 out of 50 assignments used, quality = 1.00: * HB3 ARG 31 + HD3 ARG 31 OK 93 100 - 93 - 3.5=83, 954/3.0=11...(20) HB2 ARG 31 + HD3 ARG 31 OK 93 100 - 93 - 3.5=83, 954/3.0=11...(20) HB3 ARG 31 + HD2 ARG 31 OK 92 99 - 93 - 3.5=83, 954/3.0=11...(20) HB2 ARG 31 + HD2 ARG 31 OK 92 99 - 93 - 3.5=83, 954/3.0=11...(20) HB2 ARG 66 + HD2 ARG 66 OK 63 77 - 81 - 3.7=73, ~8524=4, ~8555=4...(11) HB2 ARG 66 - HD3 ARG 31 OK 37 100 - 37 - 3.7/2262=4, 1.8/2226=4...(16) HB2 ARG 66 - HD2 ARG 31 OK 36 99 - 37 - 3.7/2262=4, 1.8/2226=4...(16) HB3 ARG 31 - HD2 ARG 66 OK 29 77 - 38 - 2258/1.8=4, 2.9/959=3...(20) HB2 ARG 31 - HD2 ARG 66 OK 29 77 - 38 - 2258/1.8=4, 2.9/959=3...(20) HB3 ARG 31 - HD3 ARG 63 OK 25 79 - 32 - 2.9/959=4, ~2089=4...(17) HB2 ARG 31 - HD3 ARG 63 OK 25 79 - 32 - 2.9/959=4, ~2089=4...(17) HG3 ARG 25 - HD3 ARG 65 OK 23 91 - 25 - 3.0/2199=2, 3.0/2199=2...(13) HG2 ARG 25 - HD3 ARG 65 OK 22 88 - 25 - 3.0/2199=2, 3.0/2199=2...(13) HB2 LYS 84 - HD2 ARG 66 OK 18 69 - 26 - ~2259=3, ~2227=2...(16) HB3 LYS 21 - HD3 ARG 31 OK 17 99 - 17 - 955/3.0=2, 963/3.0=2, ~8552=1 HB3 LYS 21 - HD2 ARG 31 OK 16 96 - 17 - 955/3.0=2, 963/3.0=2, ~8552=1 HB3 LYS 21 - HD2 ARG 66 OK 16 74 - 22 - ~8551=4, 2258/1.8=2...(7) HG2 PRO 11 - HD3 ARG 65 OK 11 96 - 11 - ~8940=3, 1.8/2195=1 HB3 LYS 21 - HD3 ARG 63 poor 10 75 - 13 - 457/3.8=2, 457/3.8=2...(4) HG2 PRO 11 - HD2 ARG 66 poor 10 77 - 13 - 2258/1.8=1, 2222/3.7=1...(5) HB2 ARG 66 - HD3 ARG 65 lone 8 97 - 8 - 4.0/6899=2, 3.7/2262=1 QE MET 76 - HD3 ARG 31 lone 7 100 - 7 - 955/3.0=1 HB2 LYS 84 - HD3 ARG 31 lone 7 95 - 7 - QE MET 76 - HD2 ARG 31 lone 7 99 - 7 - 954/3.0=1 HB2 LYS 84 - HD2 ARG 31 lone 7 91 - 7 - HB3 ARG 31 - HD3 ARG 65 lone 5 97 - 5 - 2.9/959=1 HB2 ARG 31 - HD3 ARG 65 lone 5 97 - 5 - 2.9/959=1 QE MET 76 - HD2 ARG 66 lone 5 77 - 6 - HB2 ARG 66 - HD3 ARG 63 lone 5 79 - 6 - HG2 PRO 11 - HD3 ARG 31 lone 4 100 - 4 - HG2 PRO 11 - HD2 ARG 31 lone 4 98 - 4 - HG3 ARG 25 - HD3 ARG 63 lone 3 72 - 5 - HG3 ARG 25 - HD3 ARG 31 lone 3 97 - 3 - HG2 ARG 25 - HD3 ARG 63 lone 3 69 - 4 - HG3 ARG 25 - HD2 ARG 31 lone 3 94 - 3 - HG2 ARG 25 - HD3 ARG 31 lone 3 93 - 3 - HB3 GLU 49 - HD3 ARG 31 lone 3 99 - 3 - HG3 ARG 25 - HD2 ARG 66 lone 3 71 - 4 - HG2 ARG 25 - HD2 ARG 31 lone 3 90 - 3 - HB3 GLU 49 - HD2 ARG 31 lone 3 97 - 3 - HG2 PRO 11 - HD3 ARG 63 lone 3 78 - 3 - HG2 ARG 25 - HD2 ARG 66 lone 3 67 - 4 - HB3 GLU 49 - HD2 ARG 66 lone 3 76 - 3 - HB2 LYS 84 - HD3 ARG 65 lone 2 89 - 3 - QE MET 76 - HD3 ARG 65 lone 2 97 - 2 - QE MET 76 - HD3 ARG 63 lone 2 79 - 2 - HB3 LYS 21 - HD3 ARG 65 lone 2 94 - 2 - HB2 LYS 84 - HD3 ARG 63 lone 1 70 - 2 - HB3 GLU 49 - HD3 ARG 65 lone 1 95 - 1 - HB3 GLU 49 - HD3 ARG 63 lone 1 77 - 1 - Peak 983 from cnoeabs.peaks (1.71, 3.18, 43.26 ppm; 3.17 A): 4 out of 35 assignments used, quality = 1.00: * HG2 ARG 31 + HD3 ARG 31 OK 100 100 - 100 - 3.0=100 HG2 ARG 31 + HD2 ARG 31 OK 99 99 - 100 - 3.0=100 HG3 ARG 63 + HD3 ARG 63 OK 72 72 - 100 - 3.0=100 HG3 ARG 63 + HD3 ARG 31 OK 45 97 - 47 - 2082=5, 2082/1.8=5...(22) HG3 ARG 63 - HD2 ARG 31 OK 44 94 - 47 - 2082=5, 2082/1.8=5...(22) HD3 LYS 80 - HD3 ARG 65 OK 36 94 - 38 - 2697/3.0=5, 2697/3.0=5...(17) HG2 ARG 31 - HD3 ARG 63 OK 31 79 - 40 - 2089/1.8=7, 959=6...(20) HG2 ARG 31 - HD2 ARG 66 OK 29 77 - 38 - 959=5, 1.8/968=4...(18) HB2 MET 76 - HD3 ARG 31 OK 20 98 - 21 - 965/3.0=3, 2537/3.5=3...(7) HB2 MET 76 - HD2 ARG 31 OK 19 96 - 21 - 965/3.0=3, 2537/3.5=3...(7) HG3 ARG 63 - HD3 ARG 65 OK 14 91 - 15 - 2082=2, 1.8/2073=2, 3.0/2091=1 HG2 ARG 31 - HD3 ARG 65 OK 10 97 - 11 - 959=2, 1.8/968=1 HD3 LYS 80 - HD3 ARG 31 lone 8 99 - 8 - HD3 LYS 80 - HD2 ARG 31 lone 8 96 - 8 - HD3 LYS 80 - HD3 ARG 63 lone 7 75 - 9 - 2089/1.8=2, 2071/3.0=1 HB2 MET 76 - HD2 ARG 66 lone 6 73 - 8 - 2534/3.0=1, 2534/3.0=1 HG3 ARG 63 - HD2 ARG 66 lone 5 71 - 7 - HB2 MET 76 - HD3 ARG 63 lone 4 75 - 6 - HB2 MET 42 - HD3 ARG 63 lone 3 77 - 4 - HB2 MET 42 - HD3 ARG 31 lone 3 99 - 3 - HB ILE 22 - HD3 ARG 65 lone 3 70 - 4 - HB2 MET 42 - HD2 ARG 31 lone 3 97 - 3 - HB2 LYS 26 - HD3 ARG 63 lone 3 62 - 4 - HB2 LYS 26 - HD3 ARG 65 lone 2 81 - 3 - HD3 LYS 80 - HD2 ARG 66 lone 2 74 - 2 - HB2 LYS 26 - HD3 ARG 31 lone 2 87 - 2 - HB2 LYS 26 - HD2 ARG 31 lone 2 83 - 2 - HB ILE 22 - HD3 ARG 31 lone 2 76 - 2 - HB2 LYS 26 - HD2 ARG 66 lone 1 61 - 2 - HB ILE 22 - HD2 ARG 31 lone 1 72 - 2 - HB2 MET 42 - HD2 ARG 66 lone 1 76 - 2 - HB2 MET 76 - HD3 ARG 65 lone 1 93 - 1 - HB2 MET 42 - HD3 ARG 65 lone 1 95 - 1 - HB ILE 22 - HD3 ARG 63 lone 1 53 - 1 - HB ILE 22 - HD2 ARG 66 lone 0 52 - 1 - Peak 984 from cnoeabs.peaks (1.62, 3.18, 43.26 ppm; 3.65 A): 8 out of 65 assignments used, quality = 1.00: * HG3 ARG 31 + HD3 ARG 31 OK 100 100 - 100 - 3.0=100 HG3 ARG 31 + HD2 ARG 31 OK 99 99 - 100 - 3.0=100 HG2 ARG 66 + HD2 ARG 66 OK 75 75 - 100 - 3.0=100 HG3 ARG 66 + HD2 ARG 66 OK 73 73 - 100 - 3.0=100 HG2 ARG 66 + HD3 ARG 31 OK 56 99 - 57 - 3.0/2262=6, 2235=5...(28) HG3 ARG 66 + HD3 ARG 31 OK 56 98 - 57 - 3.0/2262=6, 2235=5...(28) HG2 ARG 66 + HD2 ARG 31 OK 55 97 - 58 - 3.0/2262=6, 2235=5...(28) HG3 ARG 66 + HD2 ARG 31 OK 55 96 - 58 - 3.0/2262=6, 2235=5...(28) HG3 ARG 31 - HD3 ARG 63 OK 35 79 - 44 - ~2089=6, 1.8/959=6...(17) HG3 ARG 31 - HD2 ARG 66 OK 34 77 - 45 - 968=6, 2260/1.8=5...(21) HB3 MET 76 - HD3 ARG 31 OK 28 99 - 28 - 957/3.0=4, 2546/3.5=4...(8) HB3 MET 76 - HD2 ARG 31 OK 27 96 - 28 - 957/3.0=4, 2546/3.5=4...(8) HD2 LYS 21 - HD2 ARG 66 OK 19 75 - 25 - ~8551=5, 2260/1.8=3...(10) HD3 LYS 21 - HD2 ARG 66 OK 19 75 - 25 - ~8551=5, 2260/1.8=3...(10) HD3 LYS 21 - HD3 ARG 31 OK 18 99 - 18 - 957/3.0=2, 491/3.5=2...(6) HD2 LYS 21 - HD3 ARG 31 OK 18 99 - 18 - 957/3.0=2, 491/3.5=2...(6) HD2 LYS 21 - HD2 ARG 31 OK 17 97 - 18 - 957/3.0=2, 491/3.5=2...(6) HD3 LYS 21 - HD2 ARG 31 OK 17 97 - 18 - 957/3.0=2, 491/3.5=2...(6) HG LEU 62 - HD3 ARG 31 OK 17 97 - 17 - 957/3.0=2, 4.9/6855=2...(8) HG LEU 62 - HD2 ARG 31 OK 16 94 - 17 - 957/3.0=2, 4.9/6855=2...(8) HG2 ARG 66 - HD3 ARG 65 OK 15 95 - 15 - 4.9/6905=2, 3.0/2262=2...(7) HG3 ARG 66 - HD3 ARG 65 OK 14 93 - 15 - 4.9/6905=2, 3.0/2262=2...(7) HG3 LYS 21 - HD3 ARG 31 OK 14 63 - 22 - ~8552=2, 480/3.5=2...(5) HG3 ARG 31 - HD3 ARG 65 OK 14 97 - 14 - 968=2, 1.8/959=2...(4) HG3 LYS 21 - HD2 ARG 31 OK 13 60 - 22 - ~8552=2, 480/3.5=2...(5) HG3 LYS 21 - HD2 ARG 66 OK 11 42 - 25 - ~8551=6, ~8528=3...(9) HB3 MET 76 - HD2 ARG 66 poor 8 74 - 11 - ~8521=1, 2260/1.8=1, 2546/3.7=1 HG LEU 20 - HD2 ARG 66 lone 8 77 - 10 - 404/5.9=1, 2260/1.8=1 HG2 ARG 66 - HD3 ARG 63 lone 7 76 - 10 - HG3 ARG 66 - HD3 ARG 63 lone 7 75 - 10 - HG LEU 62 - HD3 ARG 65 lone 6 91 - 7 - 4.9/6855=1, ~8480=1 HG LEU 62 - HD3 ARG 63 lone 5 72 - 7 - 6846/5.5=4 HD2 LYS 21 - HD3 ARG 63 lone 5 76 - 7 - HD3 LYS 21 - HD3 ARG 63 lone 5 76 - 7 - HB2 LYS 51 - HD2 ARG 66 lone 5 66 - 8 - ~1663=2 HB3 MET 76 - HD3 ARG 63 lone 5 75 - 7 - 6846/5.5=1 HG3 LYS 21 - HD3 ARG 63 poor 5 42 - 12 - ~2088=1 HG LEU 62 - HD2 ARG 66 lone 4 71 - 6 - HG12 ILE 38 - HD2 ARG 66 lone 4 77 - 4 - HD3 LYS 37 - HD2 ARG 66 lone 3 73 - 5 - HB2 LYS 51 - HD3 ARG 31 lone 3 92 - 3 - HG LEU 20 - HD3 ARG 31 lone 3 100 - 3 - HG LEU 20 - HD2 ARG 31 lone 3 99 - 3 - HB2 LYS 51 - HD2 ARG 31 lone 3 89 - 3 - HG LEU 20 - HD3 ARG 65 lone 3 97 - 3 - HD3 LYS 37 - HD3 ARG 31 lone 3 98 - 3 - HD3 LYS 37 - HD2 ARG 31 lone 3 96 - 3 - HG12 ILE 38 - HD3 ARG 31 lone 3 100 - 3 - HG12 ILE 38 - HD2 ARG 31 lone 3 99 - 3 - HG LEU 20 - HD3 ARG 63 lone 2 79 - 3 - HD3 LYS 37 - HD3 ARG 63 lone 2 75 - 3 - HB3 MET 76 - HD3 ARG 65 lone 2 94 - 2 - HG12 ILE 38 - HD3 ARG 63 lone 2 79 - 2 - HG12 ILE 38 - HD3 ARG 65 lone 2 97 - 2 - HD2 LYS 21 - HD3 ARG 65 lone 2 95 - 2 - HD3 LYS 21 - HD3 ARG 65 lone 2 95 - 2 - HB3 LEU 29 - HD2 ARG 66 lone 2 46 - 3 - HD3 LYS 37 - HD3 ARG 65 lone 2 93 - 2 - HB3 LEU 29 - HD3 ARG 31 lone 1 68 - 2 - HB3 LEU 29 - HD2 ARG 31 lone 1 65 - 2 - HB3 LEU 29 - HD3 ARG 63 lone 1 47 - 3 - HB2 LYS 51 - HD3 ARG 63 lone 1 67 - 2 - HB2 LYS 51 - HD3 ARG 65 lone 1 86 - 1 - HB3 LEU 29 - HD3 ARG 65 lone 1 62 - 1 - HG3 LYS 21 - HD3 ARG 65 lone 1 57 - 1 - Peak 985 from cnoeabs.peaks (3.19, 3.18, 43.26 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD3 ARG 31 + HD3 ARG 31 OK 99 99 - 100 HD2 ARG 31 + HD2 ARG 31 OK 99 99 - 100 HD3 ARG 65 + HD3 ARG 65 OK 96 96 - 100 HD3 ARG 63 + HD3 ARG 63 OK 78 78 - 100 HD2 ARG 66 + HD2 ARG 66 OK 77 77 - 100 Reference assignment not found: HD2 ARG 31 - HD3 ARG 31 Peak 986 from cnoeabs.peaks (3.18, 3.18, 43.26 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD3 ARG 31 + HD3 ARG 31 OK 100 100 - 100 HD3 ARG 65 + HD3 ARG 65 OK 96 96 - 100 HD2 ARG 31 + HD2 ARG 31 OK 96 96 - 100 HD3 ARG 63 + HD3 ARG 63 OK 78 78 - 100 HD2 ARG 66 + HD2 ARG 66 OK 77 77 - 100 Peak 988 from cnoeabs.peaks (8.70, 4.02, 45.18 ppm; 4.54 A): 1 out of 6 assignments used, quality = 1.00: * H GLY 32 + HA2 GLY 32 OK 100 100 - 100 - 3.0=100 H LYS 21 - HA2 GLY 32 OK 24 99 - 25 - 992/1.8=6, 6390/3.5=5...(6) H MET 76 - HA2 GLY 32 OK 23 98 - 23 - 6390/3.5=5, 992/1.8=5...(8) H GLY 32 - HA3 GLY 44 OK 15 94 - 15 - 3.0/990=3, 6386=2...(7) H MET 76 - HA3 GLY 44 OK 14 91 - 15 - 7068/3.0=4, 4.6/1536=3...(4) H LYS 21 - HA3 GLY 44 lone 9 92 - 9 - 7068/3.0=1, 3.0/1537=1 Peak 989 from cnoeabs.peaks (4.02, 4.02, 45.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA2 GLY 32 + HA2 GLY 32 OK 100 100 - 100 HA3 GLY 44 + HA3 GLY 44 OK 86 86 - 100 Peak 990 from cnoeabs.peaks (3.78, 4.02, 45.18 ppm; 2.63 A): 1 out of 8 assignments used, quality = 1.00: * HA3 GLY 32 + HA2 GLY 32 OK 100 100 - 100 - 1.8=100 HA3 GLY 32 - HA3 GLY 44 lone 6 94 - 6 - 993=2 HA ALA 57 - HA2 GLY 32 lone 4 78 - 5 - 2.1/8341=1 HA ALA 57 - HA3 GLY 44 lone 3 69 - 4 - HA3 GLY 52 - HA2 GLY 32 lone 1 63 - 2 - HA LEU 35 - HA2 GLY 32 lone 1 65 - 1 - HA3 GLY 52 - HA3 GLY 44 lone 0 55 - 1 - HA LEU 35 - HA3 GLY 44 lone 0 57 - 0 - Peak 991 from cnoeabs.peaks (7.26, 4.02, 45.18 ppm; 4.21 A): 1 out of 10 assignments used, quality = 1.00: * H ILE 33 + HA2 GLY 32 OK 100 100 - 100 - 3.5=100 HE ARG 63 - HA2 GLY 32 OK 17 99 - 17 - 995/1.8=4, 6388/3.0=3...(7) H ALA 79 - HA2 GLY 32 OK 12 65 - 19 - 996/4.9=3, 6388/3.0=2...(8) QE PHE 74 - HA2 GLY 32 OK 11 78 - 14 - 996/4.9=3, 995/1.8=2...(4) H ILE 33 - HA3 GLY 44 lone 10 94 - 10 - 3.5/990=2, 4.6/988=2, 6391=1 H ALA 79 - HA3 GLY 44 poor 9 57 - 16 - 7103/3.0=4, ~8056=3...(5) HD22 ASN 28 - HA2 GLY 32 lone 8 100 - 7 - 996/4.9=2, 995/1.8=2, 6388/3.0=1 HE ARG 63 - HA3 GLY 44 lone 4 91 - 4 - QE PHE 74 - HA3 GLY 44 lone 3 69 - 4 - HD22 ASN 28 - HA3 GLY 44 lone 2 93 - 2 - Peak 992 from cnoeabs.peaks (8.70, 3.78, 45.18 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 32 + HA3 GLY 32 OK 100 100 - 100 - 3.0=100 H LYS 21 - HA3 GLY 32 OK 20 99 - 21 - 6390/3.5=5, 988/1.8=5...(5) H MET 76 - HA3 GLY 32 OK 16 98 - 16 - 988/1.8=5, 6390/3.5=5...(5) Peak 993 from cnoeabs.peaks (4.02, 3.78, 45.18 ppm; 2.70 A): 1 out of 10 assignments used, quality = 1.00: * HA2 GLY 32 + HA3 GLY 32 OK 100 100 - 100 - 1.8=100 HA ILE 33 - HA3 GLY 32 OK 29 97 - 30 - 4.9=17, ~6388=3, ~6390=3...(6) HD3 PRO 11 - HA3 GLY 32 OK 11 99 - 11 - ~7250=2, 6391/3.5=1...(4) HA3 GLY 44 - HA3 GLY 32 lone 7 95 - 7 - 990=3 HA THR 30 - HA3 GLY 32 lone 5 97 - 5 - 6391/3.5=2, 6386/3.0=1 HA ALA 79 - HA3 GLY 32 lone 4 97 - 5 - 2611/3.5=1 HA PHE 74 - HA3 GLY 32 lone 4 100 - 4 - HA ARG 63 - HA3 GLY 32 lone 4 100 - 4 - HA ALA 61 - HA3 GLY 32 lone 3 97 - 3 - HA ALA 48 - HA3 GLY 32 lone 1 89 - 1 - Peak 994 from cnoeabs.peaks (3.78, 3.78, 45.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 32 + HA3 GLY 32 OK 100 100 - 100 Peak 995 from cnoeabs.peaks (7.26, 3.78, 45.18 ppm; 4.22 A): 1 out of 5 assignments used, quality = 1.00: * H ILE 33 + HA3 GLY 32 OK 100 100 - 100 - 3.5=100 HE ARG 63 - HA3 GLY 32 OK 12 99 - 12 - 991/1.8=4, 6388/3.0=3...(4) QE PHE 74 - HA3 GLY 32 poor 9 78 - 11 - 996/4.9=3, 991/1.8=2, 6388/3.0=2 H ALA 79 - HA3 GLY 32 poor 8 65 - 12 - 996/4.9=3, 991/1.8=3...(4) HD22 ASN 28 - HA3 GLY 32 lone 6 100 - 6 - 996/4.9=2, 991/1.8=2, 6388/3.0=1 Peak 996 from cnoeabs.peaks (7.26, 4.03, 61.08 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: * H ILE 33 + HA ILE 33 OK 100 100 - 100 - 3.0=100 QE PHE 74 - HA ILE 33 OK 27 78 - 35 - 8758/4.2=5, 1012/3.2=5...(12) H ALA 79 - HA ILE 33 OK 23 65 - 35 - 4.3/1002=5, 7110=4...(12) HE ARG 63 - HA ILE 33 OK 20 99 - 20 - 1004/3.0=2, 1012/3.2=2...(11) HD22 ASN 28 - HA ILE 33 OK 17 100 - 17 - 1004/3.0=3, 1012/3.2=3...(7) Peak 997 from cnoeabs.peaks (4.03, 4.03, 61.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 33 + HA ILE 33 OK 100 100 - 100 Peak 998 from cnoeabs.peaks (1.90, 4.03, 61.08 ppm; 3.39 A): 3 out of 13 assignments used, quality = 1.00: * HB ILE 33 + HA ILE 33 OK 100 100 - 100 - 3.0=100 HB2 GLN 71 + HA ILE 33 OK 49 81 - 61 - 1.8/7721=24, ~8697=7...(17) HB3 PRO 11 + HA ILE 33 OK 48 97 - 50 - 8565/4.2=8, 8566/4.2=7...(23) HB VAL 67 - HA ILE 33 OK 13 100 - 13 - 9031/3.0=2, ~9033=1...(4) QE MET 42 - HA ILE 33 OK 12 99 - 12 - 6394/3.0=1 QE MET 82 - HA ILE 33 OK 10 81 - 13 - 8915/4.2=2, 3.4/7720=2 HB2 MET 59 - HA ILE 33 lone 9 100 - 9 - 3.0/7719=2 HB2 PRO 43 - HA ILE 33 lone 6 99 - 6 - HB2 ARG 25 - HA ILE 33 lone 6 87 - 7 - HB2 GLU 56 - HA ILE 33 lone 5 85 - 5 - HB3 GLU 72 - HA ILE 33 lone 4 71 - 6 - HB3 LYS 84 - HA ILE 33 lone 4 63 - 6 - HB3 ARG 36 - HA ILE 33 lone 3 76 - 5 - Peak 999 from cnoeabs.peaks (0.67, 4.03, 61.08 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 33 + HA ILE 33 OK 100 100 - 100 - 3.2=100 Peak 1000 from cnoeabs.peaks (1.11, 4.03, 61.08 ppm; 3.88 A): 2 out of 4 assignments used, quality = 0.98: * HG12 ILE 33 + HA ILE 33 OK 96 100 - 96 - 4.2=81, 1.8/1001=24...(15) HG13 ILE 19 + HA ILE 33 OK 59 99 - 60 - 1023/3.2=10, 2.1/1002=8...(17) QG1 VAL 53 - HA ILE 33 OK 37 83 - 45 - 8253/3.0=7, 2.1/7720=6...(12) HG3 ARG 16 - HA ILE 33 OK 25 87 - 29 - 1023/3.2=5, 1008/3.0=4...(10) Peak 1001 from cnoeabs.peaks (1.51, 4.03, 61.08 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.98: * HG13 ILE 33 + HA ILE 33 OK 98 100 - 98 - 4.2=86, 6397/3.0=24...(20) QB ALA 15 - HA ILE 33 OK 32 100 - 32 - 1009/3.0=8, 1017/3.2=6...(8) HG LEU 17 - HA ILE 33 OK 20 92 - 22 - 1017/3.2=5, 1009/3.0=5...(6) Peak 1002 from cnoeabs.peaks (0.91, 4.03, 61.08 ppm; 3.59 A): 2 out of 5 assignments used, quality = 0.96: * QD1 ILE 33 + HA ILE 33 OK 91 100 - 91 - 4.2=64, 2.1/1001=19...(17) QG1 VAL 78 + HA ILE 33 OK 56 100 - 56 - 1010/3.0=7, 2604/3.0=7...(20) QD1 ILE 19 - HA ILE 33 OK 45 85 - 53 - 2.1/1000=8, 1039/3.2=7...(17) QD1 LEU 41 - HA ILE 33 OK 13 97 - 13 - 1010/3.0=2, 1018/3.2=2...(5) QD1 LEU 62 - HA ILE 33 lone 9 83 - 10 - 1010/3.0=1, 6407/3.6=1 Peak 1003 from cnoeabs.peaks (9.21, 4.03, 61.08 ppm; 2.86 A): 1 out of 1 assignment used, quality = 0.77: * H ASN 34 + HA ILE 33 OK 77 100 - 77 - 3.6=51, 6404/3.2=16...(11) Peak 1004 from cnoeabs.peaks (7.26, 1.90, 37.79 ppm; 3.13 A): 5 out of 5 assignments used, quality = 0.91: * H ILE 33 + HB ILE 33 OK 82 100 - 82 - 4.0=50, 6395/2.1=31...(14) QE PHE 74 + HB ILE 33 OK 24 78 - 31 - 1012/2.1=5, 8758/3.2=5...(12) H ALA 79 + HB ILE 33 OK 16 65 - 25 - 4.3/1010=3, 4.3/7735=3...(10) HD22 ASN 28 + HB ILE 33 OK 15 100 - 15 - 1012/2.1=3, 7594=2...(7) HE ARG 63 + HB ILE 33 OK 10 99 - 10 - 996/3.0=2, 1012/2.1=2...(4) Peak 1005 from cnoeabs.peaks (4.03, 1.90, 37.79 ppm; 3.59 A): 3 out of 11 assignments used, quality = 1.00: * HA ILE 33 + HB ILE 33 OK 100 100 - 100 - 3.0=100 HA THR 30 + HB ILE 33 OK 72 100 - 72 - 3.0/7714=8, 7647/3.0=7...(31) HD3 PRO 11 + HB ILE 33 OK 58 100 - 59 - 27=5, 2.3/67=5, ~8566=5...(28) HA2 GLY 32 - HB ILE 33 OK 32 97 - 33 - 3.5/1004=15, 1013/2.1=4...(9) HA ALA 79 - HB ILE 33 OK 27 100 - 27 - 3.0/1004=4, 8113/3.2=3...(13) HA PHE 74 - HB ILE 33 OK 17 100 - 17 - 1013/2.1=2, 5.6/1004=2...(7) HA ARG 63 - HB ILE 33 lone 8 99 - 8 - HA ALA 61 - HB ILE 33 lone 8 83 - 9 - ~7737=2 HA ALA 48 - HB ILE 33 lone 8 99 - 7 - 8113/3.2=1 HA3 GLY 44 - HB ILE 33 lone 6 76 - 7 - HB3 SER 24 - HB ILE 33 lone 5 60 - 9 - 4.1/7693=2, 4.3/6264=1 Peak 1006 from cnoeabs.peaks (1.90, 1.90, 37.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 33 + HB ILE 33 OK 100 100 - 100 Peak 1007 from cnoeabs.peaks (0.67, 1.90, 37.79 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 33 + HB ILE 33 OK 100 100 - 100 - 2.1=100 Peak 1008 from cnoeabs.peaks (1.11, 1.90, 37.79 ppm; 4.23 A): 3 out of 4 assignments used, quality = 1.00: * HG12 ILE 33 + HB ILE 33 OK 100 100 - 100 - 3.0=100 HG13 ILE 19 + HB ILE 33 OK 82 99 - 83 - 1023/2.1=14, 1032/3.0=12...(34) HG3 ARG 16 + HB ILE 33 OK 47 87 - 54 - 1023/2.1=7, 1032/3.0=6...(26) QG1 VAL 53 - HB ILE 33 OK 44 83 - 53 - 8231/3.2=7, 8253/4.0=6...(18) Peak 1009 from cnoeabs.peaks (1.51, 1.90, 37.79 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 33 + HB ILE 33 OK 100 100 - 100 - 3.0=100 QB ALA 15 - HB ILE 33 OK 45 100 - 45 - 7276=10, 1017/2.1=8...(12) HG LEU 17 - HB ILE 33 OK 28 92 - 30 - 1017/2.1=6, 1001/3.0=4...(11) Peak 1010 from cnoeabs.peaks (0.91, 1.90, 37.79 ppm; 3.62 A): 3 out of 5 assignments used, quality = 1.00: * QD1 ILE 33 + HB ILE 33 OK 100 100 - 100 - 3.2=100 QG1 VAL 78 + HB ILE 33 OK 62 100 - 62 - 1018/2.1=9, 1002/3.0=7...(24) QD1 ILE 19 + HB ILE 33 OK 60 85 - 71 - 1039/2.1=10, 2.1/1008=8...(31) QD1 LEU 41 - HB ILE 33 OK 16 97 - 16 - 1018/2.1=2, 1034/3.0=2...(5) QD1 LEU 62 - HB ILE 33 OK 11 83 - 13 - 1018/2.1=1, 3.1/8470=1...(6) Peak 1011 from cnoeabs.peaks (9.21, 1.90, 37.79 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 34 + HB ILE 33 OK 100 100 - 100 - 4.4=100 Peak 1012 from cnoeabs.peaks (7.26, 0.67, 17.08 ppm; 3.62 A): 2 out of 5 assignments used, quality = 0.96: * H ILE 33 + QG2 ILE 33 OK 93 100 - 93 - 4.0=76, 1004/2.1=22...(19) QE PHE 74 + QG2 ILE 33 OK 38 78 - 49 - 2.2/7708=7, 2.2/7708=7...(17) H ALA 79 - QG2 ILE 33 OK 21 65 - 33 - 4.3/1018=5, 4.3/7736=4...(12) HD22 ASN 28 - QG2 ILE 33 OK 20 100 - 19 - 1004/2.1=4, 996/3.2=2...(9) HE ARG 63 - QG2 ILE 33 OK 16 99 - 15 - 996/3.2=3, 1004/2.1=3...(7) Peak 1013 from cnoeabs.peaks (4.03, 0.67, 17.08 ppm; 3.70 A): 3 out of 11 assignments used, quality = 1.00: * HA ILE 33 + QG2 ILE 33 OK 100 100 - 100 - 3.2=100 HA THR 30 + QG2 ILE 33 OK 75 100 - 76 - 7647/3.2=8, 1005/2.1=7...(35) HD3 PRO 11 + QG2 ILE 33 OK 57 100 - 57 - 2.3/7751=8, 3.0/1014=6...(26) HA2 GLY 32 - QG2 ILE 33 OK 43 97 - 44 - 3.5/6395=28, 1.8/7716=4...(9) HA ALA 79 - QG2 ILE 33 OK 28 100 - 28 - 3.0/1012=3, 8113/3.3=3...(13) HA PHE 74 - QG2 ILE 33 OK 24 100 - 25 - 3.7/7708=6, 5.6/1012=3...(10) HA ARG 63 - QG2 ILE 33 OK 11 99 - 11 - 3.9/7751=2 HA ALA 61 - QG2 ILE 33 poor 10 83 - 12 - 2.1/7737=3 HB3 SER 24 - QG2 ILE 33 poor 9 60 - 15 - 4.3/7708=3, 4.1/7695=2...(5) HA ALA 48 - QG2 ILE 33 lone 8 99 - 8 - 2.1/7737=1, 8113/3.3=1 HA3 GLY 44 - QG2 ILE 33 lone 5 76 - 6 - 991/4.0=1 Peak 1014 from cnoeabs.peaks (1.90, 0.67, 17.08 ppm; 3.30 A): 3 out of 13 assignments used, quality = 1.00: * HB ILE 33 + QG2 ILE 33 OK 100 100 - 100 - 2.1=100 HB2 GLN 71 + QG2 ILE 33 OK 59 81 - 73 - 3.0/8697=15, ~7721=11...(28) HB3 PRO 11 + QG2 ILE 33 OK 55 97 - 58 - 8565/3.2=10, 8566/3.2=8...(24) QE MET 42 - QG2 ILE 33 OK 11 99 - 11 - 1038/3.3=1, 1030/3.2=1 HB VAL 67 - QG2 ILE 33 OK 10 100 - 10 - 9031/4.0=2, 998/3.2=1 HB2 ARG 25 - QG2 ILE 33 poor 10 87 - 11 - 4.0/7708=3, 2.9/7751=2 QE MET 82 - QG2 ILE 33 poor 8 81 - 10 - 8915/3.3=2 HB2 MET 59 - QG2 ILE 33 lone 8 100 - 7 - ~7719=1 HB3 GLU 72 - QG2 ILE 33 lone 6 71 - 8 - HB2 PRO 43 - QG2 ILE 33 lone 6 99 - 5 - HB3 ARG 36 - QG2 ILE 33 lone 5 76 - 6 - 3.0/7716=1, 1.8/7751=1 HB2 GLU 56 - QG2 ILE 33 lone 4 85 - 5 - HB3 LYS 84 - QG2 ILE 33 lone 4 63 - 6 - Peak 1015 from cnoeabs.peaks (0.67, 0.67, 17.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 33 + QG2 ILE 33 OK 100 100 - 100 Peak 1016 from cnoeabs.peaks (1.11, 0.67, 17.08 ppm; 3.63 A): 2 out of 4 assignments used, quality = 1.00: * HG12 ILE 33 + QG2 ILE 33 OK 100 100 - 100 - 3.2=100 HG13 ILE 19 + QG2 ILE 33 OK 75 99 - 76 - 1023=15, 2.1/1039=10...(34) HG3 ARG 16 - QG2 ILE 33 OK 38 87 - 44 - 1023=8, 1008/2.1=5...(21) QG1 VAL 53 - QG2 ILE 33 OK 34 83 - 41 - 8231/3.3=6, 8253/4.0=5...(16) Peak 1017 from cnoeabs.peaks (1.51, 0.67, 17.08 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 33 + QG2 ILE 33 OK 100 100 - 100 - 3.2=100 QB ALA 15 - QG2 ILE 33 OK 36 100 - 36 - 1009/2.1=9, 1001/3.2=6...(12) HG LEU 17 - QG2 ILE 33 OK 28 92 - 31 - 1009/2.1=6, 1001/3.2=4...(12) Peak 1018 from cnoeabs.peaks (0.91, 0.67, 17.08 ppm; 3.29 A): 3 out of 5 assignments used, quality = 1.00: * QD1 ILE 33 + QG2 ILE 33 OK 100 100 - 100 - 3.3=100 QD1 ILE 19 + QG2 ILE 33 OK 58 85 - 68 - 1039=12, 2.1/1023=9...(35) QG1 VAL 78 + QG2 ILE 33 OK 53 100 - 54 - 1010/2.1=7, 1002/3.2=6...(21) QD1 LEU 41 - QG2 ILE 33 OK 13 97 - 13 - 1010/2.1=2, 1034/3.2=1...(5) QD1 LEU 62 - QG2 ILE 33 poor 9 83 - 10 - 1010/2.1=1 Peak 1019 from cnoeabs.peaks (9.21, 0.67, 17.08 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.96: * H ASN 34 + QG2 ILE 33 OK 96 100 - 96 - 4.4=79, 1003/3.2=38...(11) Peak 1020 from cnoeabs.peaks (7.26, 1.11, 28.83 ppm; 4.11 A): 2 out of 15 assignments used, quality = 0.98: * H ILE 33 + HG12 ILE 33 OK 96 100 - 96 - 4.6=71, 6395/3.2=37...(14) H ILE 33 + HG13 ILE 19 OK 51 97 - 53 - 6396=12, 4.0/1023=9...(10) QE PHE 74 - HG12 ILE 33 OK 40 78 - 52 - 8758/2.1=10, 1028/1.8=8...(12) H ALA 79 - HG12 ILE 33 OK 29 65 - 44 - 4.3/8857=8, 7108/2.1=6...(16) H ILE 33 - HG3 ARG 16 OK 22 80 - 27 - 6396=5, 4.0/1023=5...(7) HD22 ASN 28 - HG12 ILE 33 OK 20 100 - 20 - 1028/1.8=4, 7594/3.0=4...(6) QE PHE 74 - HG13 ILE 19 OK 18 73 - 24 - ~7379=4, 8758/2.1=3...(8) HE ARG 63 - HG12 ILE 33 OK 15 99 - 15 - 1028/1.8=3, 996/4.2=3...(5) H ALA 79 - HG13 ILE 19 OK 13 60 - 22 - 4.3/8857=5, 4.6/8830=4...(6) H ALA 79 - HG3 ARG 16 OK 12 45 - 26 - 4.6/8830=4, 7107/3.0=3...(14) HD22 ASN 28 - HG13 ILE 19 lone 5 96 - 6 - QE PHE 74 - HG3 ARG 16 lone 5 56 - 10 - 9006/4.0=2, 7313/3.0=1 HE ARG 63 - HG13 ILE 19 lone 5 95 - 5 - HD22 ASN 28 - HG3 ARG 16 lone 3 79 - 3 - HE ARG 63 - HG3 ARG 16 lone 2 77 - 2 - Peak 1021 from cnoeabs.peaks (4.03, 1.11, 28.83 ppm; 3.93 A): 4 out of 33 assignments used, quality = 1.00: * HA ILE 33 + HG12 ILE 33 OK 97 100 - 97 - 4.2=84, 1001/1.8=24...(15) HA THR 30 + HG12 ILE 33 OK 83 100 - 83 - 7647=12, ~7656=12...(30) HA ILE 33 + HG13 ILE 19 OK 62 97 - 64 - 1000=14, 3.2/1023=10...(17) HD3 PRO 11 + HG12 ILE 33 OK 61 100 - 61 - 3.0/8566=13, ~8565=10...(21) HA2 GLY 32 - HG12 ILE 33 OK 33 97 - 34 - 3.5/6396=13, 4.9/1000=8...(7) HA ALA 79 - HG12 ILE 33 OK 31 100 - 31 - 8113/2.1=4, ~7108=4...(13) HA ILE 33 - HG3 ARG 16 OK 25 80 - 32 - 1000=6, 3.2/1023=5...(10) HA THR 30 - HG13 ILE 19 OK 24 97 - 25 - 7647=4, ~7646=3, ~7653=2...(10) HA PHE 74 - HG12 ILE 33 OK 22 100 - 23 - 7647=3, 3.7/7709=3...(9) HA ALA 79 - HG3 ARG 16 OK 19 80 - 24 - 2617/1.8=4, 2613/3.0=3...(13) HD3 PRO 11 - HG13 ILE 19 OK 18 97 - 19 - 3.0/8566=4, ~7404=2, 1.8/360=1 HA PHE 74 - HG13 ILE 19 OK 16 96 - 17 - 7647=2, 7650/7898=2...(5) HA2 GLY 32 - HG13 ILE 19 OK 14 93 - 15 - 3.5/6396=6, 4.9/1000=5 HD3 PRO 11 - HG3 ARG 16 OK 12 80 - 16 - 3.0/8566=4, 26/3.0=1 HA ALA 79 - HG13 ILE 19 OK 11 97 - 11 - ~7108=2, 8113/2.1=1, 3.0/1020=1 HA ARG 63 - HG12 ILE 33 lone 8 99 - 8 - HA ARG 63 - HG13 ILE 19 lone 8 96 - 8 - ~6848=1 HA ALA 48 - HG12 ILE 33 lone 8 99 - 8 - 8113/2.1=1 HA ALA 61 - HG12 ILE 33 lone 7 83 - 9 - ~7737=1 HA ALA 48 - HG13 ILE 19 lone 6 95 - 6 - ~7406=2 HA2 GLY 32 - HG3 ARG 16 lone 6 75 - 7 - 3.5/6396=3, 4.9/1000=2 HB3 SER 24 - HG13 ILE 19 lone 5 55 - 10 - ~7382=2, ~7526=2...(4) HB3 SER 24 - HG12 ILE 33 lone 5 60 - 9 - ~7382=1, 4.3/7709=1 HA ALA 61 - HG13 ILE 19 lone 5 77 - 6 - ~7406=1 HA3 GLY 44 - HG12 ILE 33 lone 5 76 - 6 - 991/4.6=1 HA ALA 48 - HG3 ARG 16 lone 4 77 - 5 - HA THR 30 - HG3 ARG 16 lone 4 80 - 5 - HA PHE 74 - HG3 ARG 16 lone 4 79 - 5 - HA ALA 61 - HG3 ARG 16 lone 2 59 - 4 - HA3 GLY 44 - HG3 ARG 16 lone 2 54 - 4 - 4.9/227=1, ~8056=1 HA3 GLY 44 - HG13 ILE 19 lone 2 70 - 3 - HA ARG 63 - HG3 ARG 16 lone 2 78 - 2 - HB3 SER 24 - HG3 ARG 16 lone 1 41 - 2 - Peak 1022 from cnoeabs.peaks (1.90, 1.11, 28.83 ppm; 3.55 A): 4 out of 39 assignments used, quality = 1.00: * HB ILE 33 + HG12 ILE 33 OK 100 100 - 100 - 3.0=100 HB ILE 33 + HG13 ILE 19 OK 70 97 - 72 - 2.1/1023=11, 3.0/1032=9...(32) HB2 GLN 71 + HG12 ILE 33 OK 64 81 - 79 - ~7727=13, ~7729=12...(29) HB3 PRO 11 + HG12 ILE 33 OK 62 97 - 65 - 8565/1.8=16, 8566=12...(25) HB ILE 33 - HG3 ARG 16 OK 35 80 - 43 - 2.1/1023=5, 1008=5...(22) HB2 GLN 71 - HG13 ILE 19 OK 25 75 - 34 - 3.9/7696=4, 3.0/8681=4...(16) QE MET 42 - HG3 ARG 16 OK 20 77 - 26 - 8017/3.0=8, 8005/4.0=3...(11) HB2 MET 59 - HG3 ARG 16 OK 17 80 - 22 - 3.0/8380=3, 1910/1.8=2...(11) QE MET 42 - HG12 ILE 33 OK 17 99 - 17 - 1038/2.1=2, 1030/1.8=2...(6) HB3 PRO 11 - HG13 ILE 19 OK 16 92 - 18 - 8566=4, 8565/1032=2, ~7404=2 HB3 PRO 11 - HG3 ARG 16 OK 13 74 - 17 - 8566=4, 7290/5.0=2, 50/3.0=1 HB2 GLN 71 - HG3 ARG 16 OK 11 58 - 19 - 1.8/7293=3, 3.9/8676=2...(6) HB3 GLU 72 - HG3 ARG 16 OK 11 49 - 22 - 2415/4.0=2, 2418/3.0=2...(10) QE MET 82 - HG12 ILE 33 OK 11 81 - 13 - 8915/2.1=3, ~8912=2...(4) QE MET 42 - HG13 ILE 19 OK 10 95 - 11 - HB VAL 67 - HG12 ILE 33 OK 10 100 - 10 - 9031/4.6=2, 1030/1.8=1 HB2 MET 59 - HG12 ILE 33 lone 8 100 - 7 - HB3 GLU 72 - HG12 ILE 33 poor 7 71 - 10 - 1030/1.8=1, 2.9/189=1, ~8719=1 HB3 GLU 72 - HG13 ILE 19 poor 7 65 - 11 - ~7394=1, ~8719=1, ~334=1 HB2 ARG 25 - HG12 ILE 33 lone 7 87 - 8 - 4.0/7709=1 QE MET 82 - HG3 ARG 16 poor 6 58 - 11 - 8914/3.0=3, 2794/1.8=2 HB2 PRO 43 - HG12 ILE 33 lone 6 99 - 6 - HB2 GLU 56 - HG12 ILE 33 lone 6 85 - 7 - 4.4/8328=2 HB2 GLU 56 - HG3 ARG 16 lone 5 61 - 9 - 4.4/8328=1 HB2 MET 59 - HG13 ILE 19 lone 5 97 - 5 - HB3 ARG 36 - HG12 ILE 33 lone 4 76 - 6 - HB2 ARG 25 - HG13 ILE 19 lone 4 81 - 5 - ~7538=1 HB3 LYS 84 - HG3 ARG 16 lone 4 43 - 10 - HB3 ARG 36 - HG13 ILE 19 lone 4 70 - 6 - HB VAL 67 - HG13 ILE 19 lone 3 97 - 3 - HB2 PRO 43 - HG3 ARG 16 lone 3 77 - 4 - HB2 GLU 56 - HG13 ILE 19 lone 3 79 - 4 - 4.4/8328=1 QE MET 82 - HG13 ILE 19 lone 3 75 - 4 - HB2 PRO 43 - HG13 ILE 19 lone 3 95 - 3 - HB3 LYS 84 - HG12 ILE 33 lone 3 63 - 4 - HB VAL 67 - HG3 ARG 16 lone 2 80 - 2 - HB2 ARG 25 - HG3 ARG 16 lone 2 63 - 3 - HB3 ARG 36 - HG3 ARG 16 lone 2 54 - 3 - HB3 LYS 84 - HG13 ILE 19 lone 2 58 - 3 - Peak 1023 from cnoeabs.peaks (0.67, 1.11, 28.83 ppm; 3.81 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 33 + HG12 ILE 33 OK 100 100 - 100 - 3.2=100 QG2 ILE 33 + HG13 ILE 19 OK 77 97 - 79 - 1016=15, 1039/2.1=10...(36) QG2 ILE 33 - HG3 ARG 16 OK 38 80 - 47 - 1016=8, 2.1/1008=5...(23) Peak 1024 from cnoeabs.peaks (1.11, 1.11, 28.83 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG12 ILE 33 + HG12 ILE 33 OK 100 100 - 100 HG13 ILE 19 + HG13 ILE 19 OK 95 95 - 100 HG3 ARG 16 + HG3 ARG 16 OK 63 63 - 100 Peak 1025 from cnoeabs.peaks (1.51, 1.11, 28.83 ppm; 2.65 A): 2 out of 9 assignments used, quality = 1.00: * HG13 ILE 33 + HG12 ILE 33 OK 100 100 - 100 - 1.8=100 HG13 ILE 33 + HG13 ILE 19 OK 53 97 - 54 - 1032=13, 1034/2.1=5...(25) HG13 ILE 33 - HG3 ARG 16 OK 24 80 - 30 - 1032=6, 2.1/1040=2...(13) QB ALA 15 - HG12 ILE 33 OK 20 100 - 20 - 1009/3.0=3, 1041/2.1=3...(8) QB ALA 15 - HG13 ILE 19 OK 16 97 - 17 - 7277/2.1=2, 7370/4.8=2...(5) HG LEU 17 - HG12 ILE 33 OK 15 92 - 16 - 1017/3.2=2, 1041/2.1=2...(8) HG LEU 17 - HG13 ILE 19 poor 9 87 - 10 - 7370/4.8=2, 5.1/6108=1 HG LEU 17 - HG3 ARG 16 poor 8 68 - 11 - 5.1/6108=2, ~7300=2...(7) QB ALA 15 - HG3 ARG 16 lone 7 80 - 9 - 6088/5.0=5, ~7278=1 Peak 1026 from cnoeabs.peaks (0.91, 1.11, 28.83 ppm; 3.10 A): 5 out of 15 assignments used, quality = 1.00: * QD1 ILE 33 + HG12 ILE 33 OK 100 100 - 100 - 2.1=100 QD1 ILE 19 + HG13 ILE 19 OK 79 79 - 100 - 2.1=100 QD1 ILE 33 + HG13 ILE 19 OK 60 97 - 62 - 2.1/1032=10, 1040=9...(30) QD1 ILE 19 + HG12 ILE 33 OK 54 85 - 64 - 1034/1.8=8, 372=7...(27) QG1 VAL 78 + HG12 ILE 33 OK 51 100 - 51 - 2.1/8857=8, 1034/1.8=7...(21) QD1 ILE 33 - HG3 ARG 16 OK 30 80 - 38 - 2.1/1032=5, 1040=5...(19) QG1 VAL 78 - HG13 ILE 19 OK 30 97 - 30 - 2.1/8857=6, ~7407=2...(13) QD1 ILE 19 - HG3 ARG 16 OK 28 61 - 45 - 7390/3.0=4, 372=4...(24) QD1 LEU 41 - HG13 ILE 19 OK 14 92 - 16 - 7978/4.0=2, 349/3.1=1, 341/3.0=1 QG1 VAL 78 - HG3 ARG 16 OK 13 80 - 16 - 4.0/8830=2, 2601/3.0=2 QD1 LEU 41 - HG12 ILE 33 OK 11 97 - 12 - 1034/1.8=2, 1010/3.0=1 QD1 LEU 62 - HG13 ILE 19 poor 10 77 - 13 - 349/3.1=1, 341/3.0=1 QD1 LEU 41 - HG3 ARG 16 lone 7 74 - 9 - 7984/3.0=2 QD1 LEU 62 - HG12 ILE 33 lone 6 83 - 7 - 1034/1.8=1 QD1 LEU 62 - HG3 ARG 16 lone 2 59 - 3 - Peak 1027 from cnoeabs.peaks (9.21, 1.11, 28.83 ppm; 4.75 A): 2 out of 3 assignments used, quality = 0.97: * H ASN 34 + HG12 ILE 33 OK 94 100 - 94 - 1035/1.8=43, 6404/3.2=40...(11) H ASN 34 + HG13 ILE 19 OK 53 97 - 55 - 6405=13, 4.4/1023=11...(12) H ASN 34 - HG3 ARG 16 OK 26 80 - 32 - 6405=7, 4.4/1023=5...(10) Peak 1028 from cnoeabs.peaks (7.26, 1.51, 28.83 ppm; 3.92 A): 2 out of 5 assignments used, quality = 0.96: * H ILE 33 + HG13 ILE 33 OK 94 100 - 94 - 4.6=61, 6395/3.2=34...(16) QE PHE 74 + HG13 ILE 33 OK 37 78 - 47 - 8758/2.1=9, ~8756=6...(12) H ALA 79 - HG13 ILE 33 OK 25 65 - 39 - 4.3/1034=6, 7108/2.1=5...(13) HD22 ASN 28 - HG13 ILE 33 OK 18 100 - 18 - 1004/3.0=4, 1012/3.2=3...(6) HE ARG 63 - HG13 ILE 33 OK 14 99 - 14 - 996/4.2=3, 1012/3.2=3...(5) Peak 1029 from cnoeabs.peaks (4.03, 1.51, 28.83 ppm; 3.96 A): 3 out of 11 assignments used, quality = 1.00: * HA ILE 33 + HG13 ILE 33 OK 98 100 - 98 - 4.2=87, 3.0/6397=24...(19) HA THR 30 + HG13 ILE 33 OK 82 100 - 82 - 3.0/7656=18, 3.2/7665=14...(28) HD3 PRO 11 + HG13 ILE 33 OK 65 100 - 65 - 3.0/8565=15, 3.6/8959=10...(22) HA2 GLY 32 - HG13 ILE 33 OK 42 97 - 43 - 3.5/6397=20, 4.9/1001=12...(8) HA ALA 79 - HG13 ILE 33 OK 32 100 - 32 - 8113/2.1=4, 3.0/1028=4...(13) HA PHE 74 - HG13 ILE 33 OK 25 100 - 25 - 3.7/7707=4, 5.6/1028=3...(10) HA ARG 63 - HG13 ILE 33 lone 10 99 - 10 - HA ALA 61 - HG13 ILE 33 poor 9 83 - 10 - ~7737=1, 4.8/7725=1 HA ALA 48 - HG13 ILE 33 lone 9 99 - 9 - 8113/2.1=1 HB3 SER 24 - HG13 ILE 33 poor 7 60 - 12 - 4.3/7707=2, 4.1/7700=2...(4) HA3 GLY 44 - HG13 ILE 33 lone 5 76 - 6 - 991/4.6=1 Peak 1030 from cnoeabs.peaks (1.90, 1.51, 28.83 ppm; 3.67 A): 3 out of 13 assignments used, quality = 1.00: * HB ILE 33 + HG13 ILE 33 OK 100 100 - 100 - 3.0=100 HB3 PRO 11 + HG13 ILE 33 OK 70 97 - 73 - 8565=23, 8566/1.8=13...(26) HB2 GLN 71 + HG13 ILE 33 OK 68 81 - 84 - 1.8/7727=17, 3.9/7698=15...(29) QE MET 42 - HG13 ILE 33 OK 16 99 - 16 - 1038/2.1=2, ~8027=1...(5) HB3 GLU 72 - HG13 ILE 33 OK 13 71 - 19 - 4.0/7699=7, 6962/7698=1...(4) HB VAL 67 - HG13 ILE 33 OK 12 100 - 12 - 9031/4.6=2, 998/4.2=1...(4) QE MET 82 - HG13 ILE 33 OK 11 81 - 14 - 8915/2.1=3, ~8912=2, ~8913=2 HB2 MET 59 - HG13 ILE 33 lone 8 100 - 8 - HB2 ARG 25 - HG13 ILE 33 lone 8 87 - 9 - 4.0/7707=2, 1014/3.2=1 HB2 PRO 43 - HG13 ILE 33 lone 6 99 - 6 - HB2 GLU 56 - HG13 ILE 33 lone 5 85 - 6 - HB3 ARG 36 - HG13 ILE 33 lone 5 76 - 6 - HB3 LYS 84 - HG13 ILE 33 lone 3 63 - 5 - Peak 1031 from cnoeabs.peaks (0.67, 1.51, 28.83 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 33 + HG13 ILE 33 OK 100 100 - 100 - 3.2=100 Peak 1032 from cnoeabs.peaks (1.11, 1.51, 28.83 ppm; 2.70 A): 2 out of 4 assignments used, quality = 1.00: * HG12 ILE 33 + HG13 ILE 33 OK 100 100 - 100 - 1.8=100 HG13 ILE 19 + HG13 ILE 33 OK 54 99 - 54 - 1025=10, 2.1/1034=5...(28) HG3 ARG 16 - HG13 ILE 33 OK 26 87 - 30 - 1025=5, 1040/2.1=2...(14) QG1 VAL 53 - HG13 ILE 33 OK 19 83 - 23 - 8231/2.1=4, 1016/3.2=2...(9) Peak 1033 from cnoeabs.peaks (1.51, 1.51, 28.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 33 + HG13 ILE 33 OK 100 100 - 100 Peak 1034 from cnoeabs.peaks (0.91, 1.51, 28.83 ppm; 3.33 A): 3 out of 5 assignments used, quality = 1.00: * QD1 ILE 33 + HG13 ILE 33 OK 100 100 - 100 - 2.1=100 QD1 ILE 19 + HG13 ILE 33 OK 58 85 - 69 - 2.1/1032=11, 1041=8...(34) QG1 VAL 78 + HG13 ILE 33 OK 55 100 - 55 - ~8857=6, 1010/3.0=6...(25) QD1 LEU 41 - HG13 ILE 33 OK 13 97 - 14 - 1010/3.0=1, 1018/3.2=1 QD1 LEU 62 - HG13 ILE 33 lone 8 83 - 9 - 3.9/7725=1, 1010/3.0=1 Peak 1035 from cnoeabs.peaks (9.21, 1.51, 28.83 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.91: * H ASN 34 + HG13 ILE 33 OK 91 100 - 91 - 6404/3.2=37, 1003/4.2=35...(11) Peak 1036 from cnoeabs.peaks (7.26, 0.91, 13.91 ppm; 3.73 A): 2 out of 10 assignments used, quality = 0.93: * H ILE 33 + QD1 ILE 33 OK 89 100 - 89 - 5.0=42, 6395/3.3=31...(15) QE PHE 74 + QD1 ILE 33 OK 38 78 - 49 - 2.2/7706=10, 2.2/7706=9...(12) H ALA 79 - QD1 ILE 33 OK 27 65 - 42 - 7108=7, 4.3/2608=5...(13) H ILE 33 - QD1 ILE 19 OK 23 52 - 43 - 6398=8, 6396/2.1=8...(10) HD22 ASN 28 - QD1 ILE 33 OK 17 100 - 17 - 1028/2.1=3, 1004/3.2=3...(6) HE ARG 63 - QD1 ILE 33 OK 13 99 - 13 - 1028/2.1=2, 996/4.2=2...(5) QE PHE 74 - QD1 ILE 19 poor 7 34 - 20 - 2.2/8756=3, ~7379=3...(7) H ALA 79 - QD1 ILE 19 poor 5 28 - 19 - 7108=3, 4.3/2608=3...(7) HD22 ASN 28 - QD1 ILE 19 lone 2 51 - 5 - HE ARG 63 - QD1 ILE 19 lone 2 50 - 4 - Peak 1037 from cnoeabs.peaks (4.03, 0.91, 13.91 ppm; 3.68 A): 3 out of 22 assignments used, quality = 0.99: * HA ILE 33 + QD1 ILE 33 OK 93 100 - 93 - 4.2=69, 1001/2.1=20...(16) HA THR 30 + QD1 ILE 33 OK 76 100 - 76 - 3.0/7646=13, 3.0/7731=11...(26) HD3 PRO 11 + QD1 ILE 33 OK 53 100 - 53 - ~8565=7, ~8566=7...(20) HA ALA 79 - QD1 ILE 33 OK 31 100 - 31 - 3.0/7108=6, 2.1/8872=4...(12) HA ILE 33 - QD1 ILE 19 OK 30 52 - 57 - 1002=11, 1000/2.1=9...(17) HA2 GLY 32 - QD1 ILE 33 OK 29 97 - 30 - 3.5/6398=10, 4.9/1002=7...(8) HA PHE 74 - QD1 ILE 33 OK 29 100 - 29 - 3.7/7706=7, 5.6/8758=5...(9) HA THR 30 - QD1 ILE 19 OK 11 52 - 21 - 3.0/7646=5, 3.0/7653=3...(5) HA PHE 74 - QD1 ILE 19 poor 9 51 - 17 - 3.6/8776=3, 3.7/8756=3...(5) HA ALA 48 - QD1 ILE 33 lone 9 99 - 9 - 8113=1 HA ARG 63 - QD1 ILE 33 lone 9 99 - 9 - 2.9/6848=1 HA ALA 61 - QD1 ILE 33 lone 8 83 - 10 - ~7737=1 HD3 PRO 11 - QD1 ILE 19 poor 8 52 - 15 - ~8566=2 HA ALA 79 - QD1 ILE 19 poor 6 52 - 11 - 3.0/7108=3, 8113=1, 2.1/8872=1 HA2 GLY 32 - QD1 ILE 19 poor 6 48 - 12 - 3.5/6398=4, 4.9/1002=4 HB3 SER 24 - QD1 ILE 33 lone 5 60 - 8 - 4.3/7706=2, 4.1/7702=2 HA3 GLY 44 - QD1 ILE 33 lone 4 76 - 5 - HA ARG 63 - QD1 ILE 19 lone 4 51 - 7 - 2.9/6848=1 HA ALA 48 - QD1 ILE 19 lone 3 50 - 6 - 1579/8190=1 HA ALA 61 - QD1 ILE 19 lone 2 37 - 7 - HB3 SER 24 - QD1 ILE 19 lone 2 25 - 8 - ~7526=1, 7528/3.2=1, 4.3/7706=1 HA3 GLY 44 - QD1 ILE 19 lone 1 33 - 2 - Peak 1038 from cnoeabs.peaks (1.90, 0.91, 13.91 ppm; 3.37 A): 3 out of 26 assignments used, quality = 1.00: * HB ILE 33 + QD1 ILE 33 OK 100 100 - 100 - 3.2=100 HB2 GLN 71 + QD1 ILE 33 OK 62 81 - 77 - 1.8/7729=15, 3.9/7701=13...(26) HB3 PRO 11 + QD1 ILE 33 OK 55 97 - 57 - 8565/2.1=14, 8566/2.1=10...(23) HB ILE 33 - QD1 ILE 19 OK 35 52 - 66 - 1010=10, 2.1/1039=9...(31) QE MET 42 - QD1 ILE 33 OK 20 99 - 20 - 3.3/8027=2, 3.3/8029=2...(6) QE MET 82 - QD1 ILE 33 OK 16 81 - 19 - 3.4/8912=3, 8915=3...(6) HB2 GLN 71 - QD1 ILE 19 OK 10 36 - 29 - 3.0/8682=4, 1.8/7729=4...(10) HB3 GLU 72 - QD1 ILE 33 OK 10 71 - 14 - 4.0/8717=5, 2.9/8719=1...(4) HB VAL 67 - QD1 ILE 33 lone 9 100 - 9 - 9031/5.0=2, 1030/2.1=1 HB2 MET 59 - QD1 ILE 33 lone 7 100 - 7 - HB2 ARG 25 - QD1 ILE 33 lone 7 87 - 8 - 4.0/7706=2 HB3 PRO 11 - QD1 ILE 19 poor 7 47 - 14 - 8566/2.1=3, 8565/1034=1 HB2 GLU 56 - QD1 ILE 33 lone 6 85 - 7 - 4.4/7703=1 HB2 PRO 43 - QD1 ILE 33 lone 6 99 - 6 - QE MET 42 - QD1 ILE 19 poor 5 50 - 11 - 3.3/8027=1 HB3 ARG 36 - QD1 ILE 33 lone 4 76 - 6 - HB3 GLU 72 - QD1 ILE 19 lone 3 30 - 9 - 2.9/8719=2 HB3 LYS 84 - QD1 ILE 33 lone 2 63 - 4 - HB2 MET 59 - QD1 ILE 19 lone 2 52 - 4 - HB2 ARG 25 - QD1 ILE 19 lone 2 40 - 5 - 4.0/7706=1 HB VAL 67 - QD1 ILE 19 lone 2 52 - 3 - HB3 ARG 36 - QD1 ILE 19 lone 2 33 - 5 - HB2 PRO 43 - QD1 ILE 19 lone 1 50 - 3 - QE MET 82 - QD1 ILE 19 lone 1 36 - 4 - HB2 GLU 56 - QD1 ILE 19 lone 1 38 - 3 - HB3 LYS 84 - QD1 ILE 19 lone 0 26 - 2 - Peak 1039 from cnoeabs.peaks (0.67, 0.91, 13.91 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 33 + QD1 ILE 33 OK 100 100 - 100 - 3.3=100 QG2 ILE 33 - QD1 ILE 19 OK 37 52 - 71 - 1018=12, 1023/2.1=10...(35) Peak 1040 from cnoeabs.peaks (1.11, 0.91, 13.91 ppm; 3.01 A): 3 out of 8 assignments used, quality = 1.00: * HG12 ILE 33 + QD1 ILE 33 OK 100 100 - 100 - 2.1=100 HG13 ILE 19 + QD1 ILE 33 OK 58 99 - 59 - 1032/2.1=9, 1023/3.3=6...(30) HG13 ILE 19 + QD1 ILE 19 OK 50 50 - 100 - 2.1=100 HG12 ILE 33 - QD1 ILE 19 OK 31 52 - 60 - 1.8/1034=7, 356/2.1=6...(27) HG3 ARG 16 - QD1 ILE 33 OK 30 87 - 34 - 1032/2.1=5, 1023/3.3=3...(17) QG1 VAL 53 - QD1 ILE 33 OK 28 83 - 33 - 8231=7, 1032/2.1=3...(12) HG3 ARG 16 - QD1 ILE 19 OK 16 40 - 39 - 356/2.1=3, 348/3.2=3...(23) QG1 VAL 53 - QD1 ILE 19 poor 9 37 - 24 - 8231=5, 2.1/8217=3...(10) Peak 1041 from cnoeabs.peaks (1.51, 0.91, 13.91 ppm; 3.42 A): 1 out of 6 assignments used, quality = 1.00: * HG13 ILE 33 + QD1 ILE 33 OK 100 100 - 100 - 2.1=100 HG13 ILE 33 - QD1 ILE 19 OK 37 52 - 72 - 1034=12, 1032/2.1=11...(34) QB ALA 15 - QD1 ILE 33 OK 31 100 - 31 - 1009/3.2=5, 1017/3.3=5...(11) HG LEU 17 - QD1 ILE 33 OK 23 92 - 24 - 1017/3.3=4, 1009/3.2=3...(10) QB ALA 15 - QD1 ILE 19 OK 14 52 - 27 - 7370/4.9=4, 7277=4...(9) HG LEU 17 - QD1 ILE 19 poor 7 43 - 16 - 7370/4.9=3, 1025/2.1=1...(5) Peak 1042 from cnoeabs.peaks (0.91, 0.91, 13.91 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 33 + QD1 ILE 33 OK 100 100 - 100 QD1 ILE 19 - QD1 ILE 19 OK 38 38 - 100 Peak 1043 from cnoeabs.peaks (9.21, 0.91, 13.91 ppm; 4.58 A): 2 out of 2 assignments used, quality = 0.94: * H ASN 34 + QD1 ILE 33 OK 92 100 - 92 - 1035/2.1=39, 6404/3.3=38...(12) H ASN 34 + QD1 ILE 19 OK 25 52 - 49 - 1027/2.1=11, 6407=10...(11) Peak 1044 from cnoeabs.peaks (9.21, 4.82, 50.55 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 34 + HA ASN 34 OK 100 100 - 100 - 3.0=100 Peak 1045 from cnoeabs.peaks (4.82, 4.82, 50.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 34 + HA ASN 34 OK 100 100 - 100 Peak 1046 from cnoeabs.peaks (2.98, 4.82, 50.55 ppm; 3.71 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ASN 34 + HA ASN 34 OK 100 100 - 100 - 3.0=100 HE2 LYS 84 - HA ASN 34 OK 19 100 - 19 - 1060/3.0=3, 6409/3.0=3...(9) HE3 LYS 84 - HA ASN 34 OK 19 100 - 19 - 1060/3.0=3, 6409/3.0=3...(9) HE2 LYS 26 - HA ASN 34 OK 17 100 - 17 - 1060/3.0=3, 6409/3.0=3...(7) HE3 LYS 26 - HA ASN 34 OK 17 99 - 17 - 1060/3.0=3, 6409/3.0=3...(7) HD2 ARG 16 - HA ASN 34 poor 9 78 - 11 - ~1027=2, 6409/3.0=1...(4) Peak 1048 from cnoeabs.peaks (7.73, 4.82, 50.55 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.95: * HD21 ASN 34 + HA ASN 34 OK 95 100 - 95 - 4.5=87, 1.7/1049=41...(6) H LEU 62 - HA ASN 34 OK 15 83 - 18 - 1062/3.0=6, 1055/3.0=6...(4) Peak 1049 from cnoeabs.peaks (7.00, 4.82, 50.55 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.68: * HD22 ASN 34 + HA ASN 34 OK 68 100 - 68 - 4.5=46, 1.7/1048=22...(6) H MET 42 - HA ASN 34 lone 10 100 - 9 - 1056/3.0=3, 1063/3.0=3...(4) Peak 1050 from cnoeabs.peaks (8.56, 4.82, 50.55 ppm; 3.24 A): 2 out of 3 assignments used, quality = 0.82: * H LEU 35 + HA ASN 34 OK 79 100 - 79 - 3.6=75, 4.6/7827=11...(4) H VAL 69 + HA ASN 34 OK 12 100 - 12 - 1065/4.8=3, 6413/3.0=2...(6) H ASN 12 - HA ASN 34 lone 10 99 - 10 - 6413/3.0=3, 1065/4.8=2...(5) Peak 1051 from cnoeabs.peaks (9.21, 2.98, 38.06 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.97: * H ASN 34 + HB2 ASN 34 OK 97 100 - 97 - 4.0=91, 1058/1.8=37...(7) Peak 1052 from cnoeabs.peaks (4.82, 2.98, 38.06 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 34 + HB2 ASN 34 OK 100 100 - 100 - 3.0=100 HA THR 70 - HB2 ASN 34 poor 8 71 - 12 - 1059/1.8=3, 6428/4.6=2...(6) Peak 1053 from cnoeabs.peaks (2.98, 2.98, 38.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 34 + HB2 ASN 34 OK 100 100 - 100 Peak 1054 from cnoeabs.peaks (2.59, 2.98, 38.06 ppm; 2.82 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 34 + HB2 ASN 34 OK 100 100 - 100 - 1.8=100 HG3 MET 59 - HB2 ASN 34 OK 12 100 - 12 - 6418/3.5=2, 6424/3.5=2...(6) HG3 GLU 75 - HB2 ASN 34 lone 7 87 - 8 - 8693/7757=1, 6410/4.0=1 HB2 ASP 85 - HB2 ASN 34 lone 2 85 - 2 - Peak 1055 from cnoeabs.peaks (7.73, 2.98, 38.06 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 34 + HB2 ASN 34 OK 100 100 - 100 - 3.5=100 H LEU 62 - HB2 ASN 34 OK 22 83 - 26 - 1062/1.8=7, 4.7/7758=5...(8) Peak 1056 from cnoeabs.peaks (7.00, 2.98, 38.06 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 34 + HB2 ASN 34 OK 100 100 - 100 - 3.5=100 H MET 42 - HB2 ASN 34 OK 24 100 - 24 - 1063/1.8=7, 1049/3.0=5...(5) Peak 1057 from cnoeabs.peaks (8.56, 2.98, 38.06 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 35 + HB2 ASN 34 OK 100 100 - 100 - 4.6=100 H VAL 69 - HB2 ASN 34 OK 25 100 - 25 - 1064/1.8=7, 6413/4.0=6...(5) H ASN 12 - HB2 ASN 34 OK 22 99 - 22 - 6413/4.0=8, 1064/1.8=6...(4) Peak 1058 from cnoeabs.peaks (9.21, 2.59, 38.06 ppm; 3.90 A): 1 out of 1 assignment used, quality = 0.98: * H ASN 34 + HB3 ASN 34 OK 98 100 - 98 - 4.0=94, 1051/1.8=38...(7) Peak 1059 from cnoeabs.peaks (4.82, 2.59, 38.06 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 34 + HB3 ASN 34 OK 100 100 - 100 - 3.0=100 HA THR 70 - HB3 ASN 34 poor 8 71 - 11 - 1052/1.8=3, 6428/4.6=2...(5) Peak 1060 from cnoeabs.peaks (2.98, 2.59, 38.06 ppm; 2.81 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ASN 34 + HB3 ASN 34 OK 100 100 - 100 - 1.8=100 HE2 LYS 84 - HB3 ASN 34 OK 15 100 - 15 - 1046/3.0=2, 6417/3.5=2...(6) HE3 LYS 84 - HB3 ASN 34 OK 15 100 - 15 - 1046/3.0=2, 6417/3.5=2...(6) HE2 LYS 26 - HB3 ASN 34 OK 13 100 - 13 - 1046/3.0=1, 6417/3.5=1...(6) HE3 LYS 26 - HB3 ASN 34 OK 13 99 - 13 - 1046/3.0=1, 6417/3.5=1...(6) HD2 ARG 16 - HB3 ASN 34 lone 5 78 - 6 - Peak 1061 from cnoeabs.peaks (2.59, 2.59, 38.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 34 + HB3 ASN 34 OK 100 100 - 100 Peak 1062 from cnoeabs.peaks (7.73, 2.59, 38.06 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 34 + HB3 ASN 34 OK 100 100 - 100 - 3.5=100 H LEU 62 - HB3 ASN 34 OK 22 83 - 26 - 1055/1.8=6, 4.7/7759=5...(8) Peak 1063 from cnoeabs.peaks (7.00, 2.59, 38.06 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 34 + HB3 ASN 34 OK 100 100 - 100 - 3.5=100 H MET 42 - HB3 ASN 34 OK 19 100 - 19 - 1056/1.8=6, 1049/3.0=5...(4) Peak 1064 from cnoeabs.peaks (8.56, 2.59, 38.06 ppm; 5.41 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 35 + HB3 ASN 34 OK 100 100 - 100 - 4.6=100 H VAL 69 - HB3 ASN 34 OK 22 100 - 22 - 1050/3.0=6, 1057/1.8=6...(5) H ASN 12 - HB3 ASN 34 OK 19 99 - 20 - 6413/4.0=7, 1057/1.8=5...(4) Peak 1065 from cnoeabs.peaks (8.56, 3.75, 56.62 ppm; 4.13 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 35 + HA LEU 35 OK 100 100 - 100 - 3.0=100 H VAL 69 + HA LEU 35 OK 46 100 - 46 - 1083/3.0=8, 6442/3.6=7...(10) H ASN 12 - HA LEU 35 OK 33 99 - 33 - 1083/3.0=6, 1075/3.0=5...(8) Peak 1066 from cnoeabs.peaks (3.75, 3.75, 56.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 35 + HA LEU 35 OK 100 100 - 100 Peak 1067 from cnoeabs.peaks (1.06, 3.75, 56.62 ppm; 3.61 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 35 + HA LEU 35 OK 100 100 - 100 - 3.0=100 QD2 LEU 29 + HA LEU 35 OK 50 76 - 66 - 7643/3.8=14, 1085/3.0=9...(20) QG2 VAL 50 - HA LEU 35 OK 37 99 - 38 - 1085/3.0=6, 1101/3.8=5...(11) Peak 1068 from cnoeabs.peaks (1.58, 3.75, 56.62 ppm; 3.78 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 35 + HA LEU 35 OK 100 100 - 100 - 3.0=100 HB3 LEU 29 + HA LEU 35 OK 63 96 - 66 - 884/3.0=10, 3.1/1067=8...(22) HG3 LYS 21 - HA LEU 35 OK 36 97 - 37 - 1110/3.8=6, 1078/3.0=5...(14) HD2 LYS 37 - HA LEU 35 OK 31 99 - 31 - 5.7/7810=5, 6435/3.0=3...(11) HD3 LYS 37 - HA LEU 35 OK 15 60 - 24 - 5.7/7810=5, 6490/1073=2...(13) HD2 LYS 80 - HA LEU 35 OK 11 71 - 15 - 3.0/1069=2, 1078/3.0=1...(6) HG2 ARG 65 - HA LEU 35 lone 5 71 - 7 - 6445/3.6=2 HG3 ARG 65 - HA LEU 35 lone 5 68 - 7 - 6445/3.6=2 Peak 1069 from cnoeabs.peaks (1.42, 3.75, 56.62 ppm; 4.14 A): 1 out of 8 assignments used, quality = 0.99: * HG LEU 35 + HA LEU 35 OK 99 100 - 99 - 4.3=91, 2.1/1070=46...(15) QB ALA 39 - HA LEU 35 OK 41 81 - 51 - 2.9/7809=13, 1338=8...(14) HG2 LYS 84 - HA LEU 35 OK 25 95 - 27 - 1087/3.0=3, 1079/3.0=3...(9) HG3 LYS 84 - HA LEU 35 OK 25 95 - 27 - 1087/3.0=3, 1079/3.0=3...(9) QB ALA 61 - HA LEU 35 OK 21 68 - 32 - 9029/3.6=8, 2.9/6805=5...(8) HG3 LYS 26 - HA LEU 35 OK 18 95 - 19 - 1087/3.0=2, 1079/3.0=2...(9) HG2 LYS 26 - HA LEU 35 OK 18 95 - 19 - 1087/3.0=2, 1079/3.0=2...(9) HG2 LYS 80 - HA LEU 35 OK 16 78 - 20 - 6446/3.6=2, 1087/3.0=2...(7) Peak 1070 from cnoeabs.peaks (0.07, 3.75, 56.62 ppm; 3.15 A): 1 out of 1 assignment used, quality = 0.84: * QD2 LEU 35 + HA LEU 35 OK 84 100 - 84 - 3.8=58, 6437/3.0=17...(19) Peak 1071 from cnoeabs.peaks (0.60, 3.75, 56.62 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 35 + HA LEU 35 OK 100 100 - 100 - 3.8=99, 2.1/1070=42...(17) QD1 ILE 38 + HA LEU 35 OK 56 78 - 72 - 7912/3.8=16, 5.0/1073=15...(15) QG1 VAL 67 - HA LEU 35 OK 41 100 - 41 - 2277/3.6=8, 1089/3.0=6...(9) Peak 1072 from cnoeabs.peaks (8.25, 3.75, 56.62 ppm; 4.73 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 36 + HA LEU 35 OK 100 100 - 100 - 3.6=100 H VAL 67 + HA LEU 35 OK 58 100 - 58 - 6439/3.0=13, 1090/3.0=12...(10) H HIS 4 - HA LEU 35 OK 10 83 - 12 - 1082/3.0=2, 1090/3.0=2...(5) Peak 1073 from cnoeabs.peaks (6.76, 3.75, 56.62 ppm; 4.04 A): 1 out of 1 assignment used, quality = 0.80: * H ILE 38 + HA LEU 35 OK 80 100 - 80 - 7908/3.8=21, 6457/3.6=20...(17) Peak 1074 from cnoeabs.peaks (2.11, 3.75, 56.62 ppm; 3.78 A): 4 out of 8 assignments used, quality = 0.83: * HB ILE 38 + HA LEU 35 OK 72 100 - 72 - 3.8/1073=22, 7910/3.8=17...(15) HB3 GLU 75 + HA LEU 35 OK 17 99 - 17 - 7789/3.8=3, ~6430=1...(5) QE MET 27 + HA LEU 35 OK 15 97 - 15 - 7572/3.0=3, 7789/3.8=2...(4) HB2 LEU 41 + HA LEU 35 OK 14 100 - 14 - 7789/3.8=3, 6495/1073=3...(5) HB2 MET 82 - HA LEU 35 lone 5 89 - 6 - HB3 MET 82 - HA LEU 35 lone 5 90 - 5 - HB2 MET 27 - HA LEU 35 lone 4 83 - 5 - HB3 GLU 13 - HA LEU 35 lone 3 83 - 4 - Peak 1075 from cnoeabs.peaks (8.56, 1.06, 41.37 ppm; 4.34 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 35 + HB2 LEU 35 OK 100 100 - 100 - 3.8=100 H VAL 69 + HB2 LEU 35 OK 46 100 - 46 - 1083/1.8=10, 1091/3.0=9...(9) H ASN 12 - HB2 LEU 35 OK 33 99 - 33 - 1083/1.8=7, 1099/3.1=7...(6) Peak 1076 from cnoeabs.peaks (3.75, 1.06, 41.37 ppm; 3.83 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 35 + HB2 LEU 35 OK 100 100 - 100 - 3.0=100 HA ARG 36 + HB2 LEU 35 OK 60 99 - 61 - 3.0/6444=13, 1084/1.8=9...(16) HA ILE 19 - HB2 LEU 35 OK 33 90 - 37 - 1100/3.1=6, 1084/1.8=5...(17) HA ALA 57 - HB2 LEU 35 OK 23 100 - 23 - 2.1/8339=7, 1084/1.8=3...(9) HA GLU 75 - HB2 LEU 35 OK 15 65 - 22 - 8779/3.1=3, 1100/3.1=2...(9) HA VAL 81 - HB2 LEU 35 OK 12 83 - 14 - 1084/1.8=2, 1100/3.1=2...(6) HA3 GLY 32 - HB2 LEU 35 lone 2 65 - 3 - Peak 1077 from cnoeabs.peaks (1.06, 1.06, 41.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 35 + HB2 LEU 35 OK 100 100 - 100 Peak 1078 from cnoeabs.peaks (1.58, 1.06, 41.37 ppm; 3.00 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 35 + HB2 LEU 35 OK 100 100 - 100 - 1.8=100 HB3 LEU 29 + HB2 LEU 35 OK 58 96 - 60 - 884=7, 1.8/876=6...(28) HG3 LYS 21 - HB2 LEU 35 OK 36 97 - 37 - ~7785=6, ~7463=5...(18) HD2 LYS 37 - HB2 LEU 35 OK 21 99 - 21 - 1110/3.1=2, 1068/3.0=2...(7) HD3 LYS 37 - HB2 LEU 35 OK 10 60 - 17 - ~1068=1, ~1102=1...(6) HD2 LYS 80 - HB2 LEU 35 poor 9 71 - 12 - 3.0/1079=1 HG2 ARG 65 - HB2 LEU 35 lone 3 71 - 5 - HG3 ARG 65 - HB2 LEU 35 lone 3 68 - 4 - Peak 1079 from cnoeabs.peaks (1.42, 1.06, 41.37 ppm; 3.81 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 35 + HB2 LEU 35 OK 100 100 - 100 - 3.0=100 QB ALA 39 - HB2 LEU 35 OK 33 81 - 41 - 1338/3.0=6, ~7809=6...(15) HG2 LYS 84 - HB2 LEU 35 OK 26 95 - 28 - 1087/1.8=4, 1111/3.1=3...(11) HG3 LYS 84 - HB2 LEU 35 OK 26 95 - 28 - 1087/1.8=4, 1111/3.1=3...(11) QB ALA 61 - HB2 LEU 35 OK 18 68 - 26 - 9029/4.6=5, ~7804=3...(9) HG3 LYS 26 - HB2 LEU 35 OK 17 95 - 18 - 1087/1.8=3, 1111/3.1=2...(9) HG2 LYS 26 - HB2 LEU 35 OK 17 95 - 18 - 1087/1.8=3, 1111/3.1=2...(9) HG2 LYS 80 - HB2 LEU 35 OK 15 78 - 19 - 1087/1.8=2, 1111/3.1=2...(7) Peak 1080 from cnoeabs.peaks (0.07, 1.06, 41.37 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 35 + HB2 LEU 35 OK 100 100 - 100 - 3.1=100 Peak 1081 from cnoeabs.peaks (0.60, 1.06, 41.37 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 35 + HB2 LEU 35 OK 100 100 - 100 - 3.1=100 QD1 ILE 38 + HB2 LEU 35 OK 63 78 - 80 - 7912/3.1=17, 1089/1.8=12...(30) QG1 VAL 67 - HB2 LEU 35 OK 43 100 - 43 - 1089/1.8=8, 2277/4.6=6...(11) Peak 1082 from cnoeabs.peaks (8.25, 1.06, 41.37 ppm; 5.01 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 36 + HB2 LEU 35 OK 100 100 - 100 - 4.6=100 H VAL 67 + HB2 LEU 35 OK 67 100 - 67 - 1090/1.8=16, 6919/3.1=14...(12) H HIS 4 - HB2 LEU 35 OK 11 83 - 13 - 1090/1.8=3, 1072/3.0=2...(5) Peak 1083 from cnoeabs.peaks (8.56, 1.58, 41.37 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 35 + HB3 LEU 35 OK 100 100 - 100 - 3.8=100 H VAL 69 - HB3 LEU 35 OK 41 100 - 41 - 1075/1.8=8, 1091/3.0=8...(8) H ASN 12 - HB3 LEU 35 OK 29 99 - 29 - 1075/1.8=6, 1099/3.1=5...(6) Peak 1084 from cnoeabs.peaks (3.75, 1.58, 41.37 ppm; 3.90 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 35 + HB3 LEU 35 OK 100 100 - 100 - 3.0=100 HA ARG 36 + HB3 LEU 35 OK 64 99 - 65 - 3.0/6445=12, 1076/1.8=9...(18) HA ILE 19 - HB3 LEU 35 OK 35 90 - 39 - 1100/3.1=6, 1076/1.8=5...(17) HA ALA 57 - HB3 LEU 35 OK 23 100 - 22 - ~8339=5, 1076/1.8=4...(9) HA GLU 75 - HB3 LEU 35 OK 15 65 - 24 - 8779/3.1=3, 1100/3.1=2...(8) HA VAL 81 - HB3 LEU 35 OK 12 83 - 15 - 1076/1.8=2, 1100/3.1=2...(6) HA3 GLY 32 - HB3 LEU 35 lone 3 65 - 4 - Peak 1085 from cnoeabs.peaks (1.06, 1.58, 41.37 ppm; 3.00 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 35 + HB3 LEU 35 OK 100 100 - 100 - 1.8=100 QD2 LEU 29 + HB3 LEU 35 OK 49 76 - 65 - 7643/3.1=11, 2.1/897=7...(26) QG2 VAL 50 - HB3 LEU 35 OK 32 99 - 32 - 1101/3.1=4, 1109/3.1=4...(12) Peak 1086 from cnoeabs.peaks (1.58, 1.58, 41.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 35 + HB3 LEU 35 OK 100 100 - 100 Peak 1087 from cnoeabs.peaks (1.42, 1.58, 41.37 ppm; 3.61 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 35 + HB3 LEU 35 OK 100 100 - 100 - 3.0=100 QB ALA 39 - HB3 LEU 35 OK 33 81 - 41 - 1338/3.0=5, 7940=5...(16) HG3 LYS 84 - HB3 LEU 35 OK 24 95 - 25 - 1079/1.8=3, 1111/3.1=3...(10) HG2 LYS 84 - HB3 LEU 35 OK 24 95 - 25 - 1079/1.8=3, 1111/3.1=3...(10) HG3 LYS 26 - HB3 LEU 35 OK 16 95 - 17 - 1079/1.8=2, 1111/3.1=2...(8) HG2 LYS 26 - HB3 LEU 35 OK 16 95 - 17 - 1079/1.8=2, 1111/3.1=2...(8) QB ALA 61 - HB3 LEU 35 OK 16 68 - 24 - 9029/4.6=5, ~7804=3...(9) HG2 LYS 80 - HB3 LEU 35 OK 15 78 - 18 - 1079/1.8=2, 1111/3.1=2...(6) Peak 1088 from cnoeabs.peaks (0.07, 1.58, 41.37 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 35 + HB3 LEU 35 OK 100 100 - 100 - 3.1=100 Peak 1089 from cnoeabs.peaks (0.60, 1.58, 41.37 ppm; 3.48 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 35 + HB3 LEU 35 OK 100 100 - 100 - 3.1=100 QD1 ILE 38 + HB3 LEU 35 OK 61 78 - 79 - 7912/3.1=15, 1081/1.8=10...(30) QG1 VAL 67 - HB3 LEU 35 OK 41 100 - 41 - 1081/1.8=7, 1105/3.1=5...(11) Peak 1090 from cnoeabs.peaks (8.25, 1.58, 41.37 ppm; 4.69 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 36 + HB3 LEU 35 OK 100 100 - 100 - 4.6=100 H VAL 67 + HB3 LEU 35 OK 63 100 - 63 - 1082/1.8=13, 6919/3.1=13...(13) H HIS 4 - HB3 LEU 35 OK 10 83 - 12 - 1082/1.8=2, 1072/3.0=2...(5) Peak 1091 from cnoeabs.peaks (8.56, 1.42, 26.30 ppm; 4.03 A): 2 out of 3 assignments used, quality = 0.94: * H LEU 35 + HG LEU 35 OK 89 100 - 89 - 5.2=48, 6437/2.1=34...(12) H VAL 69 + HG LEU 35 OK 45 100 - 45 - 1099/2.1=8, 1107/2.1=8...(9) H ASN 12 - HG LEU 35 OK 28 99 - 29 - 1099/2.1=7, 1107/2.1=6...(6) Peak 1092 from cnoeabs.peaks (3.75, 1.42, 26.30 ppm; 4.66 A): 3 out of 7 assignments used, quality = 1.00: * HA LEU 35 + HG LEU 35 OK 100 100 - 100 - 4.3=100 HA ARG 36 + HG LEU 35 OK 66 99 - 67 - 1125=11, 3.0/6446=11...(13) HA ILE 19 + HG LEU 35 OK 48 90 - 53 - 1100/2.1=8, 7400=7...(14) HA ALA 57 - HG LEU 35 OK 26 100 - 25 - ~8339=6, 1076/3.0=4...(7) HA GLU 75 - HG LEU 35 OK 19 65 - 29 - 8779/2.1=5, ~8777=5...(11) HA VAL 81 - HG LEU 35 OK 15 83 - 17 - 1100/2.1=2, 1108/2.1=2...(7) HA3 GLY 32 - HG LEU 35 lone 4 65 - 6 - 7716/7781=2 Peak 1093 from cnoeabs.peaks (1.06, 1.42, 26.30 ppm; 4.18 A): 3 out of 3 assignments used, quality = 1.00: * HB2 LEU 35 + HG LEU 35 OK 100 100 - 100 - 3.0=100 QD2 LEU 29 + HG LEU 35 OK 63 76 - 83 - 7643/2.1=27, ~7639=16...(20) QG2 VAL 50 + HG LEU 35 OK 52 99 - 53 - 1101/2.1=10, 2.1/8165=10...(13) Peak 1094 from cnoeabs.peaks (1.58, 1.42, 26.30 ppm; 3.69 A): 3 out of 8 assignments used, quality = 1.00: * HB3 LEU 35 + HG LEU 35 OK 100 100 - 100 - 3.0=100 HB3 LEU 29 + HG LEU 35 OK 70 96 - 73 - ~7643=13, 884/3.0=9...(23) HG3 LYS 21 + HG LEU 35 OK 52 97 - 54 - ~7785=13, ~7463=10...(16) HD2 LYS 37 - HG LEU 35 OK 29 99 - 29 - 1110/2.1=4, 1102/2.1=4...(13) HD3 LYS 37 - HG LEU 35 OK 15 60 - 24 - ~1110=3, ~1102=3...(12) HD2 LYS 80 - HG LEU 35 OK 14 71 - 19 - 1102/2.1=1, 1110/2.1=1...(6) HG2 ARG 65 - HG LEU 35 lone 4 71 - 6 - HG3 ARG 65 - HG LEU 35 lone 4 68 - 6 - Peak 1095 from cnoeabs.peaks (1.42, 1.42, 26.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 35 + HG LEU 35 OK 100 100 - 100 Peak 1096 from cnoeabs.peaks (0.07, 1.42, 26.30 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 35 + HG LEU 35 OK 100 100 - 100 - 2.1=100 Peak 1097 from cnoeabs.peaks (0.60, 1.42, 26.30 ppm; 3.78 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 35 + HG LEU 35 OK 100 100 - 100 - 2.1=100 QD1 ILE 38 + HG LEU 35 OK 66 78 - 84 - 7912/2.1=22, ~7914=16...(23) QG1 VAL 67 - HG LEU 35 OK 45 100 - 45 - 1105/2.1=8, 1089/3.0=6...(12) Peak 1099 from cnoeabs.peaks (8.56, 0.07, 20.80 ppm; 4.46 A): 2 out of 3 assignments used, quality = 0.99: * H LEU 35 + QD2 LEU 35 OK 99 100 - 99 - 4.7=88, 3.0/1070=43...(19) H VAL 69 + QD2 LEU 35 OK 54 100 - 55 - 1091/2.1=11, 1107/2.1=10...(12) H ASN 12 - QD2 LEU 35 OK 44 99 - 44 - 1107/2.1=7, 1091/2.1=7...(13) Peak 1100 from cnoeabs.peaks (3.75, 0.07, 20.80 ppm; 3.16 A): 3 out of 7 assignments used, quality = 0.94: * HA LEU 35 + QD2 LEU 35 OK 84 100 - 84 - 3.8=58, 3.0/6437=17...(18) HA ARG 36 + QD2 LEU 35 OK 42 99 - 42 - 1125/2.1=8, 1084/3.1=5...(13) HA ILE 19 + QD2 LEU 35 OK 33 90 - 36 - 4.0/7744=4, 3.2/8983=4...(15) HA ALA 57 - QD2 LEU 35 OK 14 100 - 14 - ~8339=2, 1076/3.1=2...(5) HA GLU 75 - QD2 LEU 35 OK 13 65 - 21 - 8779/7912=3, 8779/2.1=3...(8) HA VAL 81 - QD2 LEU 35 poor 9 83 - 10 - HA3 GLY 32 - QD2 LEU 35 lone 2 65 - 3 - Peak 1101 from cnoeabs.peaks (1.06, 0.07, 20.80 ppm; 3.43 A): 3 out of 3 assignments used, quality = 1.00: * HB2 LEU 35 + QD2 LEU 35 OK 100 100 - 100 - 3.1=100 QD2 LEU 29 + QD2 LEU 35 OK 58 76 - 76 - 7643=20, ~7639=11...(25) QG2 VAL 50 + QD2 LEU 35 OK 45 99 - 45 - 1109/2.1=7, 1093/2.1=6...(17) Peak 1102 from cnoeabs.peaks (1.58, 0.07, 20.80 ppm; 3.74 A): 3 out of 8 assignments used, quality = 1.00: * HB3 LEU 35 + QD2 LEU 35 OK 100 100 - 100 - 3.1=100 HB3 LEU 29 + QD2 LEU 35 OK 77 96 - 81 - 3.1/7643=24...(29) HG3 LYS 21 + QD2 LEU 35 OK 64 97 - 66 - ~7785=14, 4.0/7459=12...(23) HD2 LYS 37 - QD2 LEU 35 OK 38 99 - 38 - 1110/2.1=4, 1094/2.1=3...(17) HD3 LYS 37 - QD2 LEU 35 OK 19 60 - 31 - ~1110=3, ~7785=3...(13) HD2 LYS 80 - QD2 LEU 35 OK 14 71 - 19 - 3.0/1103=2, 1094/2.1=2...(7) HG2 ARG 65 - QD2 LEU 35 lone 5 71 - 7 - 6445/5.0=1 HG3 ARG 65 - QD2 LEU 35 lone 5 68 - 7 - 6445/5.0=1 Peak 1103 from cnoeabs.peaks (1.42, 0.07, 20.80 ppm; 3.22 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 35 + QD2 LEU 35 OK 100 100 - 100 - 2.1=100 QB ALA 39 - QD2 LEU 35 OK 24 81 - 29 - 7923/7908=4, 1338/3.8=3...(14) HG2 LYS 84 - QD2 LEU 35 OK 19 95 - 20 - 1111/2.1=3, 1087/3.1=2...(8) HG3 LYS 84 - QD2 LEU 35 OK 19 95 - 20 - 1111/2.1=3, 1087/3.1=2...(8) QB ALA 61 - QD2 LEU 35 OK 13 68 - 19 - 2.9/7804=5, 9029/5.0=3...(7) HG3 LYS 26 - QD2 LEU 35 OK 12 95 - 12 - 1111/2.1=2, 1087/3.1=1...(5) HG2 LYS 26 - QD2 LEU 35 OK 12 95 - 12 - 1111/2.1=2, 1087/3.1=1...(5) HG2 LYS 80 - QD2 LEU 35 OK 11 78 - 13 - 1111/2.1=2, 1087/3.1=1 Peak 1104 from cnoeabs.peaks (0.07, 0.07, 20.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 35 + QD2 LEU 35 OK 100 100 - 100 Peak 1105 from cnoeabs.peaks (0.60, 0.07, 20.80 ppm; 2.95 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 35 + QD2 LEU 35 OK 100 100 - 100 - 2.1=100 QD1 ILE 38 + QD2 LEU 35 OK 57 78 - 73 - 7912=13, 3.2/7911=12...(27) QG1 VAL 67 - QD2 LEU 35 OK 33 100 - 33 - 1097/2.1=4, 1089/3.1=4...(11) Peak 1106 from cnoeabs.peaks (8.25, 0.07, 20.80 ppm; 5.41 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 36 + QD2 LEU 35 OK 100 100 - 100 - 5.0=100 H VAL 67 + QD2 LEU 35 OK 73 100 - 74 - 1114/2.1=16, 1090/3.1=14...(14) H HIS 4 - QD2 LEU 35 OK 13 83 - 15 - 1114/2.1=3, 1082/3.1=3...(5) Peak 1107 from cnoeabs.peaks (8.56, 0.60, 25.39 ppm; 4.72 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 35 + QD1 LEU 35 OK 100 100 - 100 - 4.7=100 H VAL 69 + QD1 LEU 35 OK 62 100 - 62 - 1091/2.1=12, 1099/2.1=11...(15) H ASN 12 - QD1 LEU 35 OK 44 99 - 45 - 1099/2.1=9, 1091/2.1=8...(11) Peak 1108 from cnoeabs.peaks (3.75, 0.60, 25.39 ppm; 4.64 A): 3 out of 7 assignments used, quality = 1.00: * HA LEU 35 + QD1 LEU 35 OK 100 100 - 100 - 3.8=100 HA ARG 36 + QD1 LEU 35 OK 68 99 - 69 - 1125/2.1=13, 3.0/6448=13...(16) HA ILE 19 + QD1 LEU 35 OK 52 90 - 58 - 4.1/7784=9, 1100/2.1=8...(18) HA ALA 57 - QD1 LEU 35 OK 28 100 - 28 - ~8339=5, 1076/3.1=4...(7) HA GLU 75 - QD1 LEU 35 OK 26 65 - 39 - 3.0/8777=6, 8779=5...(14) HA VAL 81 - QD1 LEU 35 OK 16 83 - 19 - 1100/2.1=2, 1092/2.1=2...(7) HA3 GLY 32 - QD1 LEU 35 poor 7 65 - 11 - 4.9/7800=5, 7716/9056=1 Peak 1109 from cnoeabs.peaks (1.06, 0.60, 25.39 ppm; 3.37 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 35 + QD1 LEU 35 OK 100 100 - 100 - 3.1=100 QD2 LEU 29 + QD1 LEU 35 OK 54 76 - 71 - 2.1/7639=18, 7643/2.1=18...(21) QG2 VAL 50 - QD1 LEU 35 OK 41 99 - 42 - 1101/2.1=7, 1093/2.1=6...(12) Peak 1110 from cnoeabs.peaks (1.58, 0.60, 25.39 ppm; 3.25 A): 3 out of 8 assignments used, quality = 1.00: * HB3 LEU 35 + QD1 LEU 35 OK 100 100 - 100 - 3.1=100 HB3 LEU 29 + QD1 LEU 35 OK 61 96 - 64 - 3.1/7639=13, ~7643=10...(23) HG3 LYS 21 + QD1 LEU 35 OK 59 97 - 60 - 1.8/7785=16, 4.0/7458=7...(22) HD2 LYS 37 - QD1 LEU 35 OK 31 99 - 31 - 3.0/7785=3, 1102/2.1=3...(10) HD3 LYS 37 - QD1 LEU 35 OK 16 60 - 26 - 3.0/7785=3, ~1102=2...(10) HD2 LYS 80 - QD1 LEU 35 OK 10 71 - 14 - 3.0/1111=1, 1094/2.1=1 HG2 ARG 65 - QD1 LEU 35 lone 4 71 - 5 - HG3 ARG 65 - QD1 LEU 35 lone 3 68 - 5 - Peak 1111 from cnoeabs.peaks (1.42, 0.60, 25.39 ppm; 3.33 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 35 + QD1 LEU 35 OK 100 100 - 100 - 2.1=100 HG2 LYS 84 - QD1 LEU 35 OK 21 95 - 22 - 1103/2.1=3, 1087/3.1=2...(11) HG3 LYS 84 - QD1 LEU 35 OK 21 95 - 22 - 1103/2.1=3, 1087/3.1=2...(11) QB ALA 39 - QD1 LEU 35 OK 21 81 - 26 - 1103/2.1=4, 1338/3.8=4...(11) QB ALA 61 - QD1 LEU 35 OK 13 68 - 19 - 9029/5.0=3, ~7804=3...(7) HG3 LYS 26 - QD1 LEU 35 OK 13 95 - 13 - 1103/2.1=2, 1087/3.1=2...(5) HG2 LYS 26 - QD1 LEU 35 OK 13 95 - 13 - 1103/2.1=2, 1087/3.1=2...(5) HG2 LYS 80 - QD1 LEU 35 OK 13 78 - 16 - 1103/2.1=2, 1087/3.1=1 Peak 1112 from cnoeabs.peaks (0.07, 0.60, 25.39 ppm; 3.04 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 35 + QD1 LEU 35 OK 100 100 - 100 - 2.1=100 Peak 1113 from cnoeabs.peaks (0.60, 0.60, 25.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 35 + QD1 LEU 35 OK 100 100 - 100 Peak 1114 from cnoeabs.peaks (8.25, 0.60, 25.39 ppm; 5.59 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 36 + QD1 LEU 35 OK 100 100 - 100 - 5.0=100 H VAL 67 + QD1 LEU 35 OK 83 100 - 83 - 1106/2.1=16, 6919=16...(17) H HIS 4 - QD1 LEU 35 OK 14 83 - 16 - 1106/2.1=3, 1082/3.1=3...(5) Peak 1115 from cnoeabs.peaks (8.25, 3.75, 59.95 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 36 + HA ARG 36 OK 100 100 - 100 - 3.0=100 H VAL 67 - HA ARG 36 OK 33 100 - 34 - 6461/3.6=6, 1135/3.0=5...(10) H HIS 4 - HA ARG 36 lone 6 83 - 7 - 6461/3.6=1 Peak 1116 from cnoeabs.peaks (3.75, 3.75, 59.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 36 + HA ARG 36 OK 100 100 - 100 Peak 1117 from cnoeabs.peaks (1.83, 3.75, 59.95 ppm; 3.58 A): 2 out of 6 assignments used, quality = 1.00: * HB2 ARG 36 + HA ARG 36 OK 100 100 - 100 - 3.0=100 HB3 GLU 56 + HA ARG 36 OK 53 99 - 53 - 1.8/1118=6, 1127=5...(28) HG2 ARG 63 - HA ARG 36 OK 35 95 - 37 - 3.0/1121=5, 2074/5.9=3...(18) HG LEU 29 - HA ARG 36 OK 21 92 - 23 - 6450/3.0=4, ~6444=3...(7) HB2 LEU 29 - HA ARG 36 OK 21 89 - 23 - 6450/3.0=4, ~6445=3...(7) HB3 GLU 64 - HA ARG 36 poor 9 71 - 13 - 4.4/1124=3, 2118/5.9=2...(4) Peak 1118 from cnoeabs.peaks (1.92, 3.75, 59.95 ppm; 3.71 A): 2 out of 15 assignments used, quality = 1.00: * HB3 ARG 36 + HA ARG 36 OK 100 100 - 100 - 3.0=100 HB2 GLU 56 + HA ARG 36 OK 55 100 - 56 - 1.8/1117=8, 1136=6...(26) HB2 ARG 65 - HA ARG 36 OK 32 68 - 47 - 2.9/1120=5, 2.9/1120=5...(24) HB VAL 81 - HA ARG 36 OK 30 99 - 30 - 2732=5, 2.1/2738=4...(10) HB3 LYS 80 - HA ARG 36 OK 24 85 - 28 - 3.0/1125=5, 4.0/8879=2...(8) HB VAL 67 - HA ARG 36 OK 22 71 - 32 - 2271/3.0=6, ~2277=5...(7) QE MET 42 - HA ARG 36 OK 13 90 - 14 - 7993/3.6=4, 6451/3.0=1 HB2 ARG 25 - HA ARG 36 OK 11 100 - 11 - QE MET 59 - HA ARG 36 OK 11 97 - 11 - 6.2/6772=2, 1942/3.0=1 HB2 MET 59 - HA ARG 36 poor 10 76 - 13 - 4.6/6786=3, 3.8/6772=3 HB ILE 33 - HA ARG 36 poor 9 76 - 11 - 2.1/7716=2, 6451/3.0=1 HB VAL 69 - HA ARG 36 lone 8 89 - 9 - 6451/3.0=1 HG3 PRO 11 - HA ARG 36 lone 8 76 - 10 - 8940/3.9=2, 8940/3.9=2 QE MET 82 - HA ARG 36 lone 6 100 - 6 - HB2 PRO 43 - HA ARG 36 lone 6 92 - 6 - Peak 1119 from cnoeabs.peaks (1.54, 3.75, 59.95 ppm; 3.53 A): 2 out of 5 assignments used, quality = 0.99: HG3 ARG 36 + HA ARG 36 OK 89 100 - 89 - 3.9=76, 3.0/1121=11...(12) * HG2 ARG 36 + HA ARG 36 OK 89 100 - 89 - 3.9=76, 3.0/1121=11...(12) HG3 ARG 65 - HA ARG 36 OK 44 90 - 49 - 1154=4, 6452/3.0=4...(26) HG2 ARG 65 - HA ARG 36 OK 43 89 - 49 - 1145=4, 6452/3.0=3...(26) HD2 LYS 80 - HA ARG 36 OK 18 89 - 20 - 3.0/1125=4, 3.5/1118=2...(7) Peak 1120 from cnoeabs.peaks (1.54, 3.75, 59.95 ppm; 3.53 A): 2 out of 5 assignments used, quality = 0.99: * HG3 ARG 36 + HA ARG 36 OK 89 100 - 89 - 3.9=76, 3.0/1121=11...(12) HG2 ARG 36 + HA ARG 36 OK 89 100 - 89 - 3.9=76, 3.0/1121=11...(12) HG3 ARG 65 - HA ARG 36 OK 44 90 - 49 - 1154=4, 6452/3.0=4...(26) HG2 ARG 65 - HA ARG 36 OK 43 89 - 49 - 1145=4, 6452/3.0=3...(26) HD2 LYS 80 - HA ARG 36 OK 18 89 - 20 - 3.0/1125=4, 3.5/1118=2...(7) Peak 1121 from cnoeabs.peaks (3.06, 3.75, 59.95 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.99: * HD2 ARG 36 + HA ARG 36 OK 99 100 - 99 - 5.0=98, 1.8/1172=23...(9) HD2 ARG 63 - HA ARG 36 OK 41 73 - 56 - 1132/3.0=8, 8954/5.9=7...(20) Peak 1122 from cnoeabs.peaks (3.21, 3.75, 59.95 ppm; 4.70 A): 3 out of 9 assignments used, quality = 0.99: * HD3 ARG 36 + HA ARG 36 OK 95 100 - 95 - 5.0=82, 1.8/1121=26...(10) HD2 ARG 65 + HA ARG 36 OK 54 90 - 61 - 3.0/1120=7, 3.0/1120=6...(30) HD3 ARG 65 + HA ARG 36 OK 46 76 - 61 - 3.0/1119=7, 3.0/1119=6...(32) HD3 ARG 63 - HA ARG 36 OK 40 81 - 50 - 1.8/1121=11, ~2088=6...(18) HD2 ARG 66 - HA ARG 36 OK 12 78 - 15 - ~2264=5, ~2237=2...(4) HD3 ARG 25 - HA ARG 36 OK 12 92 - 12 - 3.8/1118=1, 1133/3.0=1 HD2 ARG 25 - HA ARG 36 OK 12 92 - 12 - 3.8/1118=1, 1133/3.0=1 HD2 ARG 31 - HA ARG 36 lone 7 87 - 8 - HD3 ARG 31 - HA ARG 36 lone 6 68 - 8 - Peak 1123 from cnoeabs.peaks (7.19, 3.75, 59.95 ppm; 4.73 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 37 + HA ARG 36 OK 100 100 - 100 - 3.6=100 H ALA 61 + HA ARG 36 OK 56 87 - 64 - 6456/3.0=10, 6805=9...(21) QD TYR 60 + HA ARG 36 OK 51 85 - 60 - 8401=10, 6456/3.0=8...(16) Peak 1124 from cnoeabs.peaks (8.13, 3.75, 59.95 ppm; 4.33 A): 3 out of 4 assignments used, quality = 0.72: * H ALA 39 + HA ARG 36 OK 55 100 - 55 - 6505/3.6=16, 6503=13...(10) H HIS 23 + HA ARG 36 OK 21 96 - 22 - 6220=6, 4.3/7483=3...(7) H ARG 65 + HA ARG 36 OK 20 63 - 32 - 4.9/1120=4, 4.9/1119=4...(13) H ALA 15 - HA ARG 36 lone 7 97 - 7 - 7410/7816=1 Peak 1125 from cnoeabs.peaks (1.44, 3.75, 59.95 ppm; 3.47 A): 3 out of 8 assignments used, quality = 0.67: * QB ALA 39 + HA ARG 36 OK 37 100 - 38 - 1338=12, 2.9/1124=11...(10) HG LEU 35 + HA ARG 36 OK 35 81 - 44 - 2.1/1100=8, 3.0/1084=6...(12) HG3 LYS 80 + HA ARG 36 OK 19 97 - 20 - 3.0/1118=2, 3.0/1119=2...(6) HG2 LYS 84 - HA ARG 36 lone 8 99 - 8 - 6446/3.0=2, ~6446=1 HG3 LYS 84 - HA ARG 36 lone 8 99 - 8 - 6446/3.0=2, ~6446=1 HB3 ARG 16 - HA ARG 36 lone 7 93 - 8 - 8967/7816=1 QB ALA 79 - HA ARG 36 lone 4 60 - 7 - 3.6/8879=2, 1338=1 QB ALA 45 - HA ARG 36 lone 3 76 - 4 - Peak 1126 from cnoeabs.peaks (8.25, 1.83, 28.29 ppm; 3.97 A): 1 out of 6 assignments used, quality = 1.00: * H ARG 36 + HB2 ARG 36 OK 100 100 - 100 - 3.9=100 H ARG 36 - HB3 GLU 56 OK 37 90 - 42 - 6450=9, 3.0/1117=7...(14) H VAL 67 - HB2 ARG 36 OK 34 100 - 34 - 1115/3.0=8, 1135/1.8=7...(11) H VAL 67 - HB3 GLU 56 OK 17 89 - 19 - 1135/1.8=3, 6917/3.0=3...(7) H HIS 4 - HB2 ARG 36 lone 7 83 - 8 - 1115/3.0=1, 1135/1.8=1 H HIS 4 - HB3 GLU 56 lone 1 68 - 2 - Peak 1127 from cnoeabs.peaks (3.75, 1.83, 28.29 ppm; 4.01 A): 3 out of 12 assignments used, quality = 1.00: * HA ARG 36 + HB2 ARG 36 OK 100 100 - 100 - 3.0=100 HA ARG 36 + HB3 GLU 56 OK 57 90 - 64 - 1117=11, 1118/1.8=7...(32) HA VAL 81 + HB3 GLU 56 OK 47 82 - 57 - ~8320=6, 3.2/8322=6...(27) HA LEU 35 - HB2 ARG 36 OK 43 99 - 44 - 3.6/6450=15, 7810/4.6=7...(13) HA VAL 81 - HB2 ARG 36 OK 32 96 - 34 - 1136/1.8=3, 3.2/8322=3...(21) HA ALA 57 - HB3 GLU 56 OK 27 81 - 34 - 3.0/6749=11, ~6748=5...(9) HA ALA 57 - HB2 ARG 36 OK 26 95 - 28 - 3.0/6749=4, 4.8/1834=3...(11) HA ILE 19 - HB2 ARG 36 OK 14 99 - 15 - 6449/3.9=2, 6462/4.6=2...(5) HA LEU 35 - HB3 GLU 56 OK 13 86 - 15 - 3.6/6450=6, 6752/4.4=2 HA GLU 75 - HB2 ARG 36 lone 7 85 - 8 - 6462/4.6=1, 6449/3.9=1 HA ILE 19 - HB3 GLU 56 lone 4 86 - 5 - HA GLU 75 - HB3 GLU 56 lone 3 70 - 4 - Peak 1128 from cnoeabs.peaks (1.83, 1.83, 28.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 36 + HB2 ARG 36 OK 100 100 - 100 HB3 GLU 56 + HB3 GLU 56 OK 87 87 - 100 Peak 1129 from cnoeabs.peaks (1.92, 1.83, 28.29 ppm; 2.64 A): 2 out of 30 assignments used, quality = 1.00: * HB3 ARG 36 + HB2 ARG 36 OK 100 100 - 100 - 1.8=100 HB2 GLU 56 + HB3 GLU 56 OK 89 89 - 100 - 1.8=100 HB2 GLU 56 - HB2 ARG 36 OK 37 100 - 37 - 1137=5, 3.0/1867=3...(21) HB3 ARG 36 - HB3 GLU 56 OK 33 90 - 38 - 1137=5, 3.0/1117=3...(22) HB VAL 81 - HB3 GLU 56 OK 26 86 - 30 - ~8320=3, 2731/4.4=3...(16) HB2 ARG 65 - HB2 ARG 36 OK 21 68 - 31 - 1165/3.6=2, 1174/3.6=2...(14) HB2 MET 59 - HB3 GLU 56 OK 16 62 - 26 - ~1915=3, 1906/3.0=3...(15) QE MET 59 - HB3 GLU 56 OK 14 83 - 17 - 1942/1.8=5, 8377/3.0=3...(6) HB2 ARG 25 - HB3 GLU 56 OK 14 88 - 15 - ~649=1, 1.8/1855=1...(5) HB VAL 81 - HB2 ARG 36 OK 13 99 - 13 - 2732/3.0=1, ~8323=1...(4) HB3 LYS 80 - HB2 ARG 36 OK 12 85 - 14 - HB3 LYS 80 - HB3 GLU 56 OK 10 70 - 15 - 1.8/1855=1 HB VAL 69 - HB3 GLU 56 lone 7 74 - 10 - 2657/4.4=1, 2.1/8322=1 HB2 PRO 43 - HB3 GLU 56 lone 7 78 - 9 - HG3 PRO 11 - HB3 GLU 56 poor 7 62 - 11 - 2.3/1854=1, ~1846=1 QE MET 42 - HB3 GLU 56 lone 7 76 - 9 - 7997/4.4=1, 8007/1774=1 HB VAL 67 - HB2 ARG 36 lone 7 71 - 9 - 2271/3.9=2, 4.0/1126=2 HB2 ARG 25 - HB2 ARG 36 lone 6 100 - 5 - HB VAL 67 - HB3 GLU 56 lone 5 57 - 9 - 2272/3.0=1 QE MET 42 - HB2 ARG 36 lone 5 90 - 5 - 7993/4.6=1 QE MET 59 - HB2 ARG 36 lone 5 97 - 5 - 1942/1.8=1 QE MET 82 - HB3 GLU 56 lone 5 89 - 5 - HG3 PRO 11 - HB2 ARG 36 lone 4 76 - 5 - HB VAL 69 - HB2 ARG 36 lone 4 89 - 4 - HB2 MET 59 - HB2 ARG 36 lone 3 76 - 4 - HB2 ARG 65 - HB3 GLU 56 lone 3 55 - 6 - HB2 PRO 43 - HB2 ARG 36 lone 3 92 - 3 - HB ILE 33 - HB2 ARG 36 lone 3 76 - 4 - QE MET 82 - HB2 ARG 36 lone 2 100 - 2 - HB ILE 33 - HB3 GLU 56 lone 2 62 - 3 - Peak 1130 from cnoeabs.peaks (1.54, 1.83, 28.29 ppm; 3.98 A): 6 out of 10 assignments used, quality = 1.00: HG3 ARG 36 + HB2 ARG 36 OK 100 100 - 100 - 3.0=100 * HG2 ARG 36 + HB2 ARG 36 OK 100 100 - 100 - 3.0=100 HG3 ARG 36 + HB3 GLU 56 OK 61 90 - 69 - 3.0/1132=7, 8326/3.0=6...(36) HG2 ARG 36 + HB3 GLU 56 OK 61 90 - 69 - 3.0/1132=7, 8326/3.0=6...(36) HG3 ARG 65 + HB2 ARG 36 OK 60 90 - 66 - 1119/3.0=5, 1167/3.6=5...(41) HG2 ARG 65 + HB2 ARG 36 OK 58 89 - 66 - 1119/3.0=5, 1167/3.6=5...(41) HD2 LYS 80 - HB2 ARG 36 OK 26 89 - 29 - 2683/1.8=2, ~1125=2...(13) HD2 LYS 80 - HB3 GLU 56 OK 20 74 - 28 - 8326/3.0=3, ~8316=2...(10) HG3 ARG 65 - HB3 GLU 56 OK 13 76 - 18 - 8326/3.0=2, ~8326=1, 1146=1 HG2 ARG 65 - HB3 GLU 56 OK 13 74 - 17 - 8326/3.0=2, ~8326=1 Peak 1131 from cnoeabs.peaks (1.54, 1.83, 28.29 ppm; 3.98 A): 6 out of 10 assignments used, quality = 1.00: * HG3 ARG 36 + HB2 ARG 36 OK 100 100 - 100 - 3.0=100 HG2 ARG 36 + HB2 ARG 36 OK 100 100 - 100 - 3.0=100 HG3 ARG 36 + HB3 GLU 56 OK 61 90 - 69 - 3.0/1132=7, 8326/3.0=6...(36) HG2 ARG 36 + HB3 GLU 56 OK 61 90 - 69 - 3.0/1132=7, 8326/3.0=6...(36) HG3 ARG 65 + HB2 ARG 36 OK 60 90 - 66 - 1119/3.0=5, 1167/3.6=5...(41) HG2 ARG 65 + HB2 ARG 36 OK 58 89 - 66 - 1119/3.0=5, 1167/3.6=5...(41) HD2 LYS 80 - HB2 ARG 36 OK 26 89 - 29 - 2683/1.8=2, ~1125=2...(13) HD2 LYS 80 - HB3 GLU 56 OK 20 74 - 28 - 8326/3.0=3, ~8316=2...(10) HG3 ARG 65 - HB3 GLU 56 OK 13 76 - 18 - 8326/3.0=2, ~8326=1, 1146=1 HG2 ARG 65 - HB3 GLU 56 OK 13 74 - 17 - 8326/3.0=2, ~8326=1 Peak 1132 from cnoeabs.peaks (3.06, 1.83, 28.29 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 36 + HB2 ARG 36 OK 100 100 - 100 - 3.6=100 HD2 ARG 36 + HB3 GLU 56 OK 45 90 - 51 - 1164=9, 1.8/1173=7...(18) HD2 ARG 63 - HB2 ARG 36 OK 40 73 - 55 - 2088=8, 1121/3.0=6...(20) HD2 ARG 63 - HB3 GLU 56 OK 18 60 - 31 - 2088=4, 3.0/2079=4...(15) Peak 1133 from cnoeabs.peaks (3.21, 1.83, 28.29 ppm; 4.24 A): 4 out of 18 assignments used, quality = 1.00: * HD3 ARG 36 + HB2 ARG 36 OK 100 100 - 100 - 3.6=100 HD2 ARG 65 + HB2 ARG 36 OK 55 90 - 62 - 1169/3.6=6, 1122/3.0=5...(36) HD3 ARG 36 + HB3 GLU 56 OK 51 90 - 57 - 1173=10, 1.8/1132=9...(18) HD3 ARG 65 + HB2 ARG 36 OK 47 76 - 63 - 1169/3.6=5, 1122/3.0=4...(39) HD3 ARG 63 - HB2 ARG 36 OK 43 81 - 54 - 1.8/2088=9, 3.0/2079=7...(24) HD3 ARG 63 - HB3 GLU 56 OK 21 66 - 32 - 1.8/2088=5, 3.0/2079=4...(18) HD2 ARG 25 - HB2 ARG 36 OK 12 92 - 13 - 1122/3.0=1, 1142/1.8=1 HD3 ARG 25 - HB2 ARG 36 OK 12 92 - 13 - 1122/3.0=1, 1142/1.8=1 HD2 ARG 25 - HB3 GLU 56 OK 11 78 - 15 - 4.8/8307=2, 3.8/1855=2...(4) HD3 ARG 25 - HB3 GLU 56 OK 11 78 - 15 - 4.8/8307=2, 3.8/1855=2...(4) HD2 ARG 65 - HB3 GLU 56 OK 10 76 - 13 - ~8326=1 HD3 ARG 65 - HB3 GLU 56 poor 9 62 - 15 - ~8326=1 HD2 ARG 31 - HB2 ARG 36 poor 9 87 - 10 - HD3 ARG 31 - HB2 ARG 36 lone 7 68 - 10 - HD2 ARG 66 - HB2 ARG 36 lone 5 78 - 7 - 1122/3.0=1 HD2 ARG 66 - HB3 GLU 56 lone 4 64 - 7 - 2.9/8524=1, ~8523=1 HD2 ARG 31 - HB3 GLU 56 lone 4 72 - 5 - HD3 ARG 31 - HB3 GLU 56 lone 3 55 - 5 - Peak 1134 from cnoeabs.peaks (7.19, 1.83, 28.29 ppm; 4.56 A): 1 out of 6 assignments used, quality = 0.99: * H LYS 37 + HB2 ARG 36 OK 99 100 - 99 - 4.6=96, 6461/3.9=27...(10) H ALA 61 - HB2 ARG 36 OK 43 87 - 50 - 1123/3.0=8, 6456/3.9=8...(14) QD TYR 60 - HB3 GLU 56 OK 43 70 - 61 - ~8304=19, ~8302=14...(10) QD TYR 60 - HB2 ARG 36 OK 40 85 - 47 - 1123/3.0=8, 2.2/8301=6...(13) H LYS 37 - HB3 GLU 56 OK 39 90 - 44 - 6463=10, 3.6/1117=8...(11) H ALA 61 - HB3 GLU 56 OK 22 72 - 30 - 6819/3.9=6, 8300/3.0=4...(9) Peak 1135 from cnoeabs.peaks (8.25, 1.92, 28.29 ppm; 3.85 A): 1 out of 6 assignments used, quality = 0.98: * H ARG 36 + HB3 ARG 36 OK 98 100 - 98 - 3.9=94, 6450/1.8=21...(12) H VAL 67 - HB3 ARG 36 OK 35 100 - 35 - 1115/3.0=7, 1126/1.8=6...(10) H ARG 36 - HB2 GLU 56 OK 35 91 - 38 - 6450/1.8=8, 6451=7...(11) H VAL 67 - HB2 GLU 56 OK 17 90 - 19 - 1126/1.8=3, 6917/3.0=3...(8) H HIS 4 - HB3 ARG 36 lone 6 83 - 7 - 1115/3.0=1, 1126/1.8=1 H HIS 4 - HB2 GLU 56 lone 1 70 - 2 - Peak 1136 from cnoeabs.peaks (3.75, 1.92, 28.29 ppm; 4.07 A): 3 out of 12 assignments used, quality = 1.00: * HA ARG 36 + HB3 ARG 36 OK 100 100 - 100 - 3.0=100 HA ARG 36 + HB2 GLU 56 OK 57 91 - 63 - 1117/1.8=10, 1118=8...(30) HA VAL 81 + HB2 GLU 56 OK 48 84 - 58 - ~8320=6, 3.2/8323=6...(25) HA LEU 35 - HB3 ARG 36 OK 44 99 - 45 - 3.6/1135=14, 7810/4.6=7...(13) HA VAL 81 - HB3 ARG 36 OK 33 96 - 34 - 1127/1.8=3, 3.2/8323=3...(19) HA ALA 57 - HB2 GLU 56 OK 28 82 - 33 - ~6749=8, 3.0/6748=7...(9) HA ALA 57 - HB3 ARG 36 OK 26 95 - 27 - 6460/4.6=3, ~6749=3...(11) HA ILE 19 - HB3 ARG 36 OK 16 99 - 16 - 6449/3.9=2, 6462/4.6=2...(5) HA LEU 35 - HB2 GLU 56 OK 13 88 - 15 - 3.6/1135=5, 6752/4.4=2 HA GLU 75 - HB3 ARG 36 lone 8 85 - 9 - 6462/4.6=1, 6449/3.9=1 HA ILE 19 - HB2 GLU 56 lone 6 88 - 6 - HA GLU 75 - HB2 GLU 56 lone 4 72 - 5 - Peak 1137 from cnoeabs.peaks (1.83, 1.92, 28.29 ppm; 2.68 A): 2 out of 12 assignments used, quality = 1.00: * HB2 ARG 36 + HB3 ARG 36 OK 100 100 - 100 - 1.8=100 HB3 GLU 56 + HB2 GLU 56 OK 89 89 - 100 - 1.8=100 HB3 GLU 56 - HB3 ARG 36 OK 36 99 - 37 - 1852=4, 1117/3.0=3...(22) HB2 ARG 36 - HB2 GLU 56 OK 34 91 - 37 - 1129=4, 1867/3.0=3...(21) HG2 ARG 63 - HB3 ARG 36 OK 25 95 - 27 - ~2079=3, 1164/3.6=2...(13) HG2 ARG 63 - HB2 GLU 56 OK 14 82 - 17 - 2066/3.9=2, ~2079=2...(5) HB2 LEU 29 - HB2 GLU 56 OK 11 76 - 15 - 3.1/7645=2, 870/4.4=2...(4) HG LEU 29 - HB2 GLU 56 OK 11 79 - 14 - 2.1/7645=3, 886/4.4=2...(4) HG LEU 29 - HB3 ARG 36 OK 11 92 - 11 - 2.1/7645=2, 6450/3.9=1 HB2 LEU 29 - HB3 ARG 36 OK 10 89 - 12 - 3.1/7645=2, 6450/3.9=1 HB3 GLU 64 - HB3 ARG 36 lone 6 71 - 8 - 2118/4.8=1 HB3 GLU 64 - HB2 GLU 56 lone 6 59 - 9 - Peak 1138 from cnoeabs.peaks (1.92, 1.92, 28.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 36 + HB3 ARG 36 OK 100 100 - 100 HB2 GLU 56 + HB2 GLU 56 OK 90 90 - 100 Peak 1139 from cnoeabs.peaks (1.54, 1.92, 28.29 ppm; 3.76 A): 6 out of 10 assignments used, quality = 1.00: HG3 ARG 36 + HB3 ARG 36 OK 100 100 - 100 - 3.0=100 * HG2 ARG 36 + HB3 ARG 36 OK 100 100 - 100 - 3.0=100 HG3 ARG 36 + HB2 GLU 56 OK 56 91 - 61 - 8326/3.0=5, 3.0/1141=5...(33) HG2 ARG 36 + HB2 GLU 56 OK 56 91 - 61 - 8326/3.0=5, 3.0/1141=5...(33) HG3 ARG 65 + HB3 ARG 36 OK 53 90 - 59 - 1119/3.0=5, 1166/3.6=4...(33) HG2 ARG 65 + HB3 ARG 36 OK 52 89 - 59 - 1119/3.0=5, 1166/3.6=4...(33) HD2 LYS 80 - HB3 ARG 36 OK 24 89 - 27 - 2683=2, 1120/3.0=2...(12) HD2 LYS 80 - HB2 GLU 56 OK 19 76 - 25 - 8326/3.0=3, 2683=2...(10) HG3 ARG 65 - HB2 GLU 56 OK 11 78 - 14 - 8326/3.0=2, ~8326=1 HG2 ARG 65 - HB2 GLU 56 OK 11 76 - 14 - 8326/3.0=2, ~8326=1 Peak 1140 from cnoeabs.peaks (1.54, 1.92, 28.29 ppm; 3.76 A): 6 out of 10 assignments used, quality = 1.00: * HG3 ARG 36 + HB3 ARG 36 OK 100 100 - 100 - 3.0=100 HG2 ARG 36 + HB3 ARG 36 OK 100 100 - 100 - 3.0=100 HG3 ARG 36 + HB2 GLU 56 OK 56 91 - 61 - 8326/3.0=5, 3.0/1141=5...(33) HG2 ARG 36 + HB2 GLU 56 OK 56 91 - 61 - 8326/3.0=5, 3.0/1141=5...(33) HG3 ARG 65 + HB3 ARG 36 OK 53 90 - 59 - 1119/3.0=5, 1166/3.6=4...(33) HG2 ARG 65 + HB3 ARG 36 OK 52 89 - 59 - 1119/3.0=5, 1166/3.6=4...(33) HD2 LYS 80 - HB3 ARG 36 OK 24 89 - 27 - 2683=2, 1120/3.0=2...(12) HD2 LYS 80 - HB2 GLU 56 OK 19 76 - 25 - 8326/3.0=3, 2683=2...(10) HG3 ARG 65 - HB2 GLU 56 OK 11 78 - 14 - 8326/3.0=2, ~8326=1 HG2 ARG 65 - HB2 GLU 56 OK 11 76 - 14 - 8326/3.0=2, ~8326=1 Peak 1141 from cnoeabs.peaks (3.06, 1.92, 28.29 ppm; 4.83 A): 3 out of 4 assignments used, quality = 1.00: * HD2 ARG 36 + HB3 ARG 36 OK 100 100 - 100 - 3.6=100 HD2 ARG 36 + HB2 GLU 56 OK 56 91 - 61 - 1132/1.8=10, 1165=9...(17) HD2 ARG 63 + HB3 ARG 36 OK 45 73 - 61 - 1132/1.8=9, 1121/3.0=9...(21) HD2 ARG 63 - HB2 GLU 56 OK 21 61 - 34 - 1132/1.8=4, ~2079=3...(15) Peak 1142 from cnoeabs.peaks (3.21, 1.92, 28.29 ppm; 4.99 A): 5 out of 18 assignments used, quality = 1.00: * HD3 ARG 36 + HB3 ARG 36 OK 100 100 - 100 - 3.6=100 HD2 ARG 65 + HB3 ARG 36 OK 67 90 - 74 - 1169/3.6=7, 1122/3.0=7...(41) HD3 ARG 36 + HB2 GLU 56 OK 59 91 - 65 - 1.8/1141=10, 1173/1.8=10...(18) HD3 ARG 65 + HB3 ARG 36 OK 56 76 - 73 - 1122/3.0=6, 1169/3.6=6...(42) HD3 ARG 63 + HB3 ARG 36 OK 48 81 - 60 - ~2088=9, 1.8/1141=9...(21) HD3 ARG 63 - HB2 GLU 56 OK 24 68 - 36 - ~2088=4, 1.8/1141=4...(15) HD3 ARG 25 - HB2 GLU 56 OK 17 79 - 22 - 3.8/649=4, 4.8/8306=4...(6) HD2 ARG 25 - HB2 GLU 56 OK 17 79 - 22 - 3.8/649=4, 4.8/8306=4...(6) HD3 ARG 25 - HB3 ARG 36 OK 17 92 - 18 - 1122/3.0=2, 1133/1.8=1...(6) HD2 ARG 25 - HB3 ARG 36 OK 17 92 - 18 - 1122/3.0=2, 1133/1.8=1...(6) HD2 ARG 65 - HB2 GLU 56 OK 14 78 - 18 - ~8326=2, 1133/1.8=1 HD3 ARG 65 - HB2 GLU 56 OK 12 64 - 18 - ~8326=2, 1133/1.8=1 HD2 ARG 31 - HB3 ARG 36 OK 11 87 - 12 - 1133/1.8=1 HD3 ARG 31 - HB3 ARG 36 poor 8 68 - 12 - HD2 ARG 66 - HB3 ARG 36 lone 8 78 - 10 - 1122/3.0=2, 8560/3.9=1 HD2 ARG 66 - HB2 GLU 56 lone 6 66 - 8 - ~8523=2, ~8524=1 HD2 ARG 31 - HB2 GLU 56 lone 5 74 - 6 - 6.0/1842=1 HD3 ARG 31 - HB2 GLU 56 lone 3 57 - 6 - 6.0/1842=1 Peak 1143 from cnoeabs.peaks (7.19, 1.92, 28.29 ppm; 4.38 A): 2 out of 6 assignments used, quality = 0.97: * H LYS 37 + HB3 ARG 36 OK 95 100 - 95 - 4.6=85, 6461/3.9=25...(10) QD TYR 60 + HB2 GLU 56 OK 42 72 - 58 - ~8304=17, ~8302=13...(10) H ALA 61 - HB3 ARG 36 OK 40 87 - 46 - 1123/3.0=8, 6456/3.9=7...(13) QD TYR 60 - HB3 ARG 36 OK 38 85 - 44 - 1123/3.0=7, ~8301=6...(13) H LYS 37 - HB2 GLU 56 OK 37 91 - 41 - 6463/1.8=8, 6464=6...(11) H ALA 61 - HB2 GLU 56 OK 21 74 - 29 - 6819/3.9=5, 8300/3.0=4...(9) Peak 1144 from cnoeabs.peaks (8.25, 1.54, 27.23 ppm; 4.98 A): 4 out of 12 assignments used, quality = 1.00: * H ARG 36 + HG2 ARG 36 OK 100 100 - 100 - 4.9=100 H ARG 36 + HG3 ARG 36 OK 100 100 - 100 - 4.9=100 H ARG 36 + HG3 ARG 65 OK 50 89 - 56 - 6907/4.8=7, 3.0/1119=7...(18) H ARG 36 + HG2 ARG 65 OK 49 87 - 56 - 6907/4.8=7, 3.0/1119=7...(18) H VAL 67 - HG2 ARG 36 OK 41 100 - 41 - 1115/3.9=9, 1135/3.0=8...(10) H VAL 67 - HG3 ARG 36 OK 41 100 - 41 - 1115/3.9=9, 1135/3.0=8...(10) H VAL 67 - HG3 ARG 65 OK 29 88 - 33 - 6907/4.8=29 H VAL 67 - HG2 ARG 65 OK 29 86 - 33 - 6907/4.8=29 H HIS 4 - HG3 ARG 36 poor 9 83 - 10 - 1171/3.0=2, 1162/3.0=2...(5) H HIS 4 - HG2 ARG 36 poor 9 83 - 10 - 1171/3.0=2, 1162/3.0=2...(5) H HIS 4 - HG3 ARG 65 lone 4 68 - 5 - 6907/4.8=1 H HIS 4 - HG2 ARG 65 lone 4 66 - 5 - 6907/4.8=1 Peak 1145 from cnoeabs.peaks (3.75, 1.54, 27.23 ppm; 4.01 A): 4 out of 24 assignments used, quality = 1.00: * HA ARG 36 + HG2 ARG 36 OK 100 100 - 100 - 3.9=100 HA ARG 36 + HG3 ARG 36 OK 100 100 - 100 - 3.9=100 HA ARG 36 + HG3 ARG 65 OK 55 89 - 62 - 1120=8, 1119/1.8=7...(32) HA ARG 36 + HG2 ARG 65 OK 53 87 - 62 - 1119=8, 1119/1.8=7...(32) HA LEU 35 - HG3 ARG 36 OK 28 99 - 28 - 3.6/6452=10, 1172/3.0=5...(7) HA LEU 35 - HG2 ARG 36 OK 28 99 - 28 - 3.6/6452=10, 1172/3.0=5...(7) HA VAL 81 - HG2 ARG 36 OK 23 96 - 24 - 1172/3.0=3, 1163/3.0=3...(7) HA VAL 81 - HG3 ARG 36 OK 23 96 - 24 - 1172/3.0=3, 1163/3.0=3...(7) HA ALA 57 - HG2 ARG 36 OK 15 95 - 16 - 1127/3.0=2, 1136/3.0=2...(9) HA ALA 57 - HG3 ARG 36 OK 15 95 - 16 - 1127/3.0=2, 1136/3.0=2...(9) HA ILE 19 - HG2 ARG 36 lone 10 99 - 10 - 1172/3.0=2, 1163/3.0=1...(5) HA ILE 19 - HG3 ARG 36 lone 10 99 - 10 - 1172/3.0=2, 1163/3.0=1...(5) HA LEU 35 - HG3 ARG 65 lone 9 86 - 10 - 3.6/6453=4 HA LEU 35 - HG2 ARG 65 lone 8 84 - 10 - 3.6/6453=4 HA VAL 81 - HG3 ARG 65 lone 6 81 - 7 - HA VAL 81 - HG2 ARG 65 lone 6 80 - 7 - HA ILE 19 - HG3 ARG 65 lone 5 86 - 5 - 331/4.8=2 HA GLU 75 - HG3 ARG 36 lone 5 85 - 5 - HA GLU 75 - HG2 ARG 36 lone 5 85 - 5 - HA ILE 19 - HG2 ARG 65 lone 4 84 - 5 - 331/4.8=2 HA ALA 57 - HG3 ARG 65 lone 3 80 - 4 - HA ALA 57 - HG2 ARG 65 lone 3 78 - 4 - HA GLU 75 - HG3 ARG 65 lone 2 70 - 3 - HA GLU 75 - HG2 ARG 65 lone 2 68 - 3 - Peak 1146 from cnoeabs.peaks (1.83, 1.54, 27.23 ppm; 3.78 A): 8 out of 24 assignments used, quality = 1.00: * HB2 ARG 36 + HG2 ARG 36 OK 100 100 - 100 - 3.0=100 HB2 ARG 36 + HG3 ARG 36 OK 100 100 - 100 - 3.0=100 HB3 GLU 56 + HG3 ARG 36 OK 64 99 - 65 - 1132/3.0=6, 3.0/8326=5...(35) HB3 GLU 56 + HG2 ARG 36 OK 64 99 - 65 - 1132/3.0=6, 3.0/8326=5...(35) HB2 ARG 36 + HG3 ARG 65 OK 56 89 - 63 - 1131=5, 3.0/1119=5...(39) HB2 ARG 36 + HG2 ARG 65 OK 55 87 - 63 - 1130=5, 3.0/1119=5...(39) HG2 ARG 63 + HG3 ARG 36 OK 49 95 - 52 - 1164/3.0=6, 1173/3.0=6...(26) HG2 ARG 63 + HG2 ARG 36 OK 49 95 - 52 - 1164/3.0=6, 1173/3.0=6...(26) HB3 GLU 64 - HG3 ARG 36 OK 16 71 - 22 - 2118/3.8=4, 4.4/6887=3...(8) HB3 GLU 64 - HG2 ARG 36 OK 16 71 - 22 - 2118/3.8=4, 4.4/6887=3...(8) HG LEU 29 - HG3 ARG 36 OK 16 92 - 17 - 6450/4.9=2, 1117/3.9=2...(6) HG LEU 29 - HG2 ARG 36 OK 16 92 - 17 - 6450/4.9=2, 1117/3.9=2...(6) HB2 LEU 29 - HG2 ARG 36 OK 15 89 - 17 - 6450/4.9=2, 1117/3.9=2...(6) HB2 LEU 29 - HG3 ARG 36 OK 15 89 - 17 - 6450/4.9=2, 1117/3.9=2...(6) HG2 ARG 63 - HG3 ARG 65 OK 15 80 - 18 - 2073/3.0=2, ~2082=1, 2069/2.9=1 HG2 ARG 63 - HG2 ARG 65 OK 14 78 - 18 - 2073/3.0=2, ~2082=1, 2069/2.9=1 HB3 GLU 56 - HG3 ARG 65 OK 14 86 - 16 - 3.0/8326=2, ~8326=1, 1130=1 HB3 GLU 56 - HG2 ARG 65 OK 14 85 - 16 - 3.0/8326=2, ~8326=1, 1130=1 HB3 GLU 64 - HG3 ARG 65 OK 11 57 - 20 - 4.4/6887=6, 8507/4.8=4...(9) HB3 GLU 64 - HG2 ARG 65 OK 11 55 - 20 - 4.4/6887=6, 8507/4.8=4...(9) HB2 LEU 29 - HG3 ARG 65 lone 3 74 - 3 - HB2 LEU 29 - HG2 ARG 65 lone 2 72 - 3 - HG LEU 29 - HG3 ARG 65 lone 2 77 - 3 - HG LEU 29 - HG2 ARG 65 lone 2 75 - 3 - Peak 1147 from cnoeabs.peaks (1.92, 1.54, 27.23 ppm; 3.40 A): 7 out of 60 assignments used, quality = 1.00: HB3 ARG 36 + HG3 ARG 36 OK 100 100 - 100 - 3.0=100 * HB3 ARG 36 + HG2 ARG 36 OK 100 100 - 100 - 3.0=100 HB2 ARG 65 + HG3 ARG 65 OK 55 55 - 100 - 2.9=100 HB2 GLU 56 + HG2 ARG 36 OK 54 100 - 55 - 1140=4, 3.0/8326=4...(31) HB2 GLU 56 + HG3 ARG 36 OK 54 100 - 55 - 1140=4, 3.0/8326=4...(31) HB2 ARG 65 + HG2 ARG 65 OK 53 53 - 100 - 2.9=100 HB3 ARG 36 + HG3 ARG 65 OK 46 89 - 51 - 1140=4, 3.0/1120=4...(27) HB3 ARG 36 - HG2 ARG 65 OK 45 87 - 51 - 1140=4, 3.0/1120=4...(27) HB2 ARG 65 - HG3 ARG 36 OK 42 68 - 62 - 3.0/2144=4, 1.8/2162=4...(41) HB2 ARG 65 - HG2 ARG 36 OK 42 68 - 62 - 3.0/2144=4, 1.8/2162=4...(41) HB3 LYS 80 - HG3 ARG 65 OK 35 70 - 50 - 3.5/2697=4, 3.0/2675=3...(26) HB3 LYS 80 - HG2 ARG 65 OK 34 68 - 50 - 3.5/2697=4, 3.0/2675=3...(26) HB3 LYS 80 - HG2 ARG 36 OK 24 85 - 28 - 3.5/2697=2, 3.0/2675=2...(11) HB3 LYS 80 - HG3 ARG 36 OK 24 85 - 28 - 3.5/2697=2, 3.0/2675=2...(11) HB2 PRO 43 - HG3 ARG 65 OK 19 77 - 25 - ~1512=2, ~2151=2...(8) HB2 PRO 43 - HG2 ARG 65 OK 18 75 - 25 - ~1512=2, ~2151=2...(8) HB2 ARG 25 - HG3 ARG 65 OK 17 88 - 19 - 644/3.0=2, ~654=1...(6) HB2 ARG 25 - HG2 ARG 65 OK 17 86 - 19 - 644/3.0=2, ~654=1...(6) HB VAL 81 - HG2 ARG 36 OK 16 99 - 17 - 2732/3.9=2, ~8322=1...(5) HB VAL 81 - HG3 ARG 36 OK 16 99 - 17 - 2732/3.9=2, ~8322=1...(5) HG3 PRO 11 - HG3 ARG 65 OK 12 61 - 19 - 8940=5, 8940/1.8=5 HG3 PRO 11 - HG2 ARG 65 OK 12 60 - 19 - 8940=5, 8940/1.8=5 HB2 GLU 56 - HG3 ARG 65 OK 11 88 - 12 - 3.0/8326=1 HB2 GLU 56 - HG2 ARG 65 OK 10 86 - 12 - 3.0/8326=1 HB2 ARG 25 - HG2 ARG 36 lone 10 100 - 9 - HB2 ARG 25 - HG3 ARG 36 lone 10 100 - 9 - HB VAL 67 - HG2 ARG 36 poor 7 71 - 10 - 2271/4.9=3, 1118/3.9=1 HB VAL 67 - HG3 ARG 36 poor 7 71 - 10 - 2271/4.9=3, 1118/3.9=1 HG3 PRO 11 - HG2 ARG 36 lone 7 76 - 9 - 8940=2, 8940/1.8=2 HG3 PRO 11 - HG3 ARG 36 lone 7 76 - 9 - 8940=2, 8940/1.8=2 HB VAL 69 - HG3 ARG 65 lone 6 74 - 8 - HB VAL 69 - HG2 ARG 36 lone 6 89 - 6 - HB VAL 69 - HG3 ARG 36 lone 6 89 - 6 - HB VAL 69 - HG2 ARG 65 lone 6 72 - 8 - QE MET 59 - HG2 ARG 36 lone 5 97 - 6 - 1942/3.0=1 QE MET 59 - HG3 ARG 36 lone 5 97 - 6 - 1942/3.0=1 HB2 PRO 43 - HG2 ARG 36 lone 4 92 - 4 - HB2 PRO 43 - HG3 ARG 36 lone 4 92 - 4 - QE MET 42 - HG3 ARG 36 lone 4 90 - 4 - QE MET 42 - HG2 ARG 36 lone 4 90 - 4 - HB2 MET 59 - HG3 ARG 36 lone 4 76 - 5 - HB2 MET 59 - HG2 ARG 36 lone 4 76 - 5 - HB VAL 81 - HG3 ARG 65 lone 4 86 - 4 - HB VAL 81 - HG2 ARG 65 lone 4 84 - 4 - HB ILE 33 - HG3 ARG 36 lone 3 76 - 4 - HB ILE 33 - HG2 ARG 36 lone 3 76 - 4 - QE MET 82 - HG2 ARG 36 lone 2 100 - 2 - QE MET 82 - HG3 ARG 36 lone 2 100 - 2 - QE MET 59 - HG3 ARG 65 lone 2 83 - 3 - QE MET 59 - HG2 ARG 65 lone 2 81 - 3 - QE MET 82 - HG3 ARG 65 lone 2 89 - 2 - QE MET 82 - HG2 ARG 65 lone 2 87 - 2 - HB2 MET 59 - HG3 ARG 65 lone 2 61 - 2 - HB2 MET 59 - HG2 ARG 65 lone 1 60 - 2 - HB VAL 67 - HG3 ARG 65 lone 1 57 - 2 - HB VAL 67 - HG2 ARG 65 lone 1 55 - 2 - QE MET 42 - HG3 ARG 65 lone 1 75 - 1 - QE MET 42 - HG2 ARG 65 lone 1 74 - 1 - HB ILE 33 - HG3 ARG 65 lone 1 61 - 1 - HB ILE 33 - HG2 ARG 65 lone 1 60 - 1 - Peak 1148 from cnoeabs.peaks (1.54, 1.54, 27.23 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 ARG 36 + HG3 ARG 36 OK 100 100 - 100 * HG2 ARG 36 + HG2 ARG 36 OK 100 100 - 100 HG3 ARG 65 + HG3 ARG 65 OK 75 75 - 100 HG2 ARG 65 + HG2 ARG 65 OK 72 72 - 100 Peak 1149 from cnoeabs.peaks (1.54, 1.54, 27.23 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 ARG 36 + HG3 ARG 36 OK 100 100 - 100 HG2 ARG 36 + HG2 ARG 36 OK 100 100 - 100 HG3 ARG 65 + HG3 ARG 65 OK 75 75 - 100 HG2 ARG 65 + HG2 ARG 65 OK 72 72 - 100 Reference assignment not found: HG3 ARG 36 - HG2 ARG 36 Peak 1150 from cnoeabs.peaks (3.06, 1.54, 27.23 ppm; 3.84 A): 4 out of 8 assignments used, quality = 1.00: HD2 ARG 36 + HG3 ARG 36 OK 100 100 - 100 - 3.0=100 * HD2 ARG 36 + HG2 ARG 36 OK 100 100 - 100 - 3.0=100 HD2 ARG 36 + HG3 ARG 65 OK 62 89 - 70 - 1166=8, 1166/1.8=7...(37) HD2 ARG 36 + HG2 ARG 65 OK 61 87 - 70 - 1166=8, 1166/1.8=7...(37) HD2 ARG 63 - HG3 ARG 36 OK 38 73 - 52 - 1177/3.0=7, 8954/3.8=7...(26) HD2 ARG 63 - HG2 ARG 36 OK 38 73 - 52 - 1177/3.0=7, 8954/3.8=7...(26) HD2 ARG 63 - HG3 ARG 65 OK 10 59 - 17 - ~2155=1, ~2164=1 HD2 ARG 63 - HG2 ARG 65 poor 10 58 - 17 - ~2155=1, ~2164=1 Peak 1151 from cnoeabs.peaks (3.21, 1.54, 27.23 ppm; 3.16 A): 10 out of 36 assignments used, quality = 1.00: * HD3 ARG 36 + HG2 ARG 36 OK 100 100 - 100 - 3.0=100 HD3 ARG 36 + HG3 ARG 36 OK 100 100 - 100 - 3.0=100 HD2 ARG 65 + HG3 ARG 65 OK 75 75 - 100 - 3.0=100 HD2 ARG 65 + HG2 ARG 65 OK 74 74 - 100 - 3.0=100 HD3 ARG 65 + HG3 ARG 65 OK 61 61 - 100 - 3.0=100 HD3 ARG 65 + HG2 ARG 65 OK 60 60 - 100 - 3.0=100 HD2 ARG 65 + HG2 ARG 36 OK 47 90 - 53 - 1169/3.0=4, 2189=4...(30) HD2 ARG 65 + HG3 ARG 36 OK 47 90 - 53 - 1169/3.0=4, 2189=4...(30) HD3 ARG 36 + HG3 ARG 65 OK 46 89 - 52 - 1175=7, 1.8/1167=5...(26) HD3 ARG 36 + HG2 ARG 65 OK 45 87 - 52 - 1176=7, 1.8/1166=5...(26) HD3 ARG 65 - HG3 ARG 36 OK 40 76 - 52 - 1169/3.0=4, 2198=3...(31) HD3 ARG 65 - HG2 ARG 36 OK 40 76 - 52 - 1169/3.0=4, 2198=3...(31) HD3 ARG 63 - HG3 ARG 36 OK 29 81 - 36 - 1169/3.0=3, ~2088=3...(21) HD3 ARG 63 - HG2 ARG 36 OK 29 81 - 36 - 1169/3.0=3, ~2088=3...(21) HD3 ARG 25 - HG3 ARG 65 OK 21 77 - 27 - 2154/2.9=3, 2163/2.9=2...(12) HD2 ARG 25 - HG3 ARG 65 OK 21 77 - 27 - 2154/2.9=3, 2163/2.9=2...(12) HD2 ARG 25 - HG2 ARG 65 OK 21 75 - 27 - 2154/2.9=3, 2163/2.9=2...(12) HD3 ARG 25 - HG2 ARG 65 OK 21 75 - 27 - 2154/2.9=3, 2163/2.9=2...(12) HD2 ARG 31 - HG3 ARG 65 OK 14 72 - 19 - 2198=1, ~2155=1...(9) HD2 ARG 31 - HG2 ARG 65 OK 14 70 - 19 - 2198=1, ~2155=1...(9) HD3 ARG 31 - HG3 ARG 65 OK 11 55 - 19 - 2198=1, ~2155=1...(9) HD3 ARG 31 - HG2 ARG 65 OK 10 53 - 19 - 2198=1, ~2155=1...(9) HD3 ARG 63 - HG3 ARG 65 poor 8 66 - 12 - HD2 ARG 25 - HG2 ARG 36 lone 8 92 - 8 - HD3 ARG 25 - HG3 ARG 36 lone 8 92 - 8 - HD3 ARG 25 - HG2 ARG 36 lone 8 92 - 8 - HD2 ARG 25 - HG3 ARG 36 lone 8 92 - 8 - HD3 ARG 63 - HG2 ARG 65 poor 8 64 - 12 - HD2 ARG 66 - HG3 ARG 65 poor 7 64 - 11 - 5.9/6897=2 HD2 ARG 66 - HG2 ARG 65 poor 7 62 - 11 - 5.9/6897=2 HD2 ARG 31 - HG2 ARG 36 lone 5 87 - 6 - HD2 ARG 31 - HG3 ARG 36 lone 5 87 - 6 - HD3 ARG 31 - HG2 ARG 36 lone 4 68 - 6 - HD3 ARG 31 - HG3 ARG 36 lone 4 68 - 6 - HD2 ARG 66 - HG2 ARG 36 lone 4 78 - 5 - HD2 ARG 66 - HG3 ARG 36 lone 4 78 - 5 - Peak 1152 from cnoeabs.peaks (7.19, 1.54, 27.23 ppm; 5.77 A): 2 out of 12 assignments used, quality = 0.98: H LYS 37 + HG3 ARG 36 OK 85 100 - 85 - 6461/4.9=31, 6463/3.0=24...(11) * H LYS 37 + HG2 ARG 36 OK 85 100 - 85 - 6461/4.9=31, 6463/3.0=24...(11) H ALA 61 - HG2 ARG 36 OK 44 87 - 51 - 1123/3.9=10, 1179/3.0=9...(10) H ALA 61 - HG3 ARG 36 OK 44 87 - 51 - 1123/3.9=10, 1179/3.0=9...(10) QD TYR 60 - HG3 ARG 36 OK 41 85 - 48 - ~8301=9, 1123/3.9=9...(8) QD TYR 60 - HG2 ARG 36 OK 41 85 - 48 - ~8301=9, 1123/3.9=9...(8) H LYS 37 - HG3 ARG 65 OK 32 89 - 36 - 3.6/1119=7, 4.6/6453=5...(10) H LYS 37 - HG2 ARG 65 OK 31 87 - 36 - 3.6/1119=7, 4.6/6453=5...(10) H ALA 61 - HG3 ARG 65 OK 17 72 - 23 - 6807/3.9=8, ~8437=4...(5) H ALA 61 - HG2 ARG 65 OK 16 70 - 23 - 6807/3.9=8, ~8437=4...(5) QD TYR 60 - HG3 ARG 65 lone 6 70 - 8 - QD TYR 60 - HG2 ARG 65 lone 5 68 - 8 - Peak 1153 from cnoeabs.peaks (8.25, 1.54, 27.23 ppm; 4.98 A): 4 out of 12 assignments used, quality = 1.00: H ARG 36 + HG2 ARG 36 OK 100 100 - 100 - 4.9=100 * H ARG 36 + HG3 ARG 36 OK 100 100 - 100 - 4.9=100 H ARG 36 + HG3 ARG 65 OK 50 89 - 56 - 6907/4.8=7, 3.0/1119=7...(18) H ARG 36 + HG2 ARG 65 OK 49 87 - 56 - 6907/4.8=7, 3.0/1119=7...(18) H VAL 67 - HG2 ARG 36 OK 41 100 - 41 - 1115/3.9=9, 1135/3.0=8...(10) H VAL 67 - HG3 ARG 36 OK 41 100 - 41 - 1115/3.9=9, 1135/3.0=8...(10) H VAL 67 - HG3 ARG 65 OK 29 88 - 33 - 6907/4.8=29 H VAL 67 - HG2 ARG 65 OK 29 86 - 33 - 6907/4.8=29 H HIS 4 - HG3 ARG 36 poor 9 83 - 10 - 1171/3.0=2, 1162/3.0=2...(5) H HIS 4 - HG2 ARG 36 poor 9 83 - 10 - 1171/3.0=2, 1162/3.0=2...(5) H HIS 4 - HG3 ARG 65 lone 4 68 - 5 - 6907/4.8=1 H HIS 4 - HG2 ARG 65 lone 4 66 - 5 - 6907/4.8=1 Peak 1154 from cnoeabs.peaks (3.75, 1.54, 27.23 ppm; 4.01 A): 4 out of 24 assignments used, quality = 1.00: HA ARG 36 + HG2 ARG 36 OK 100 100 - 100 - 3.9=100 * HA ARG 36 + HG3 ARG 36 OK 100 100 - 100 - 3.9=100 HA ARG 36 + HG3 ARG 65 OK 55 89 - 62 - 1120=8, 1119/1.8=7...(32) HA ARG 36 + HG2 ARG 65 OK 53 87 - 62 - 1119=8, 1119/1.8=7...(32) HA LEU 35 - HG3 ARG 36 OK 28 99 - 28 - 3.6/6452=10, 1172/3.0=5...(7) HA LEU 35 - HG2 ARG 36 OK 28 99 - 28 - 3.6/6452=10, 1172/3.0=5...(7) HA VAL 81 - HG2 ARG 36 OK 23 96 - 24 - 1172/3.0=3, 1163/3.0=3...(7) HA VAL 81 - HG3 ARG 36 OK 23 96 - 24 - 1172/3.0=3, 1163/3.0=3...(7) HA ALA 57 - HG2 ARG 36 OK 15 95 - 16 - 1127/3.0=2, 1136/3.0=2...(9) HA ALA 57 - HG3 ARG 36 OK 15 95 - 16 - 1127/3.0=2, 1136/3.0=2...(9) HA ILE 19 - HG2 ARG 36 lone 10 99 - 10 - 1172/3.0=2, 1163/3.0=1...(5) HA ILE 19 - HG3 ARG 36 lone 10 99 - 10 - 1172/3.0=2, 1163/3.0=1...(5) HA LEU 35 - HG3 ARG 65 lone 9 86 - 10 - 3.6/6453=4 HA LEU 35 - HG2 ARG 65 lone 8 84 - 10 - 3.6/6453=4 HA VAL 81 - HG3 ARG 65 lone 6 81 - 7 - HA VAL 81 - HG2 ARG 65 lone 6 80 - 7 - HA ILE 19 - HG3 ARG 65 lone 5 86 - 5 - 331/4.8=2 HA GLU 75 - HG3 ARG 36 lone 5 85 - 5 - HA GLU 75 - HG2 ARG 36 lone 5 85 - 5 - HA ILE 19 - HG2 ARG 65 lone 4 84 - 5 - 331/4.8=2 HA ALA 57 - HG3 ARG 65 lone 3 80 - 4 - HA ALA 57 - HG2 ARG 65 lone 3 78 - 4 - HA GLU 75 - HG3 ARG 65 lone 2 70 - 3 - HA GLU 75 - HG2 ARG 65 lone 2 68 - 3 - Peak 1155 from cnoeabs.peaks (1.83, 1.54, 27.23 ppm; 3.78 A): 8 out of 24 assignments used, quality = 1.00: HB2 ARG 36 + HG2 ARG 36 OK 100 100 - 100 - 3.0=100 * HB2 ARG 36 + HG3 ARG 36 OK 100 100 - 100 - 3.0=100 HB3 GLU 56 + HG3 ARG 36 OK 64 99 - 65 - 1132/3.0=6, 3.0/8326=5...(35) HB3 GLU 56 + HG2 ARG 36 OK 64 99 - 65 - 1132/3.0=6, 3.0/8326=5...(35) HB2 ARG 36 + HG3 ARG 65 OK 56 89 - 63 - 1131=5, 3.0/1119=5...(39) HB2 ARG 36 + HG2 ARG 65 OK 55 87 - 63 - 1130=5, 3.0/1119=5...(39) HG2 ARG 63 + HG3 ARG 36 OK 49 95 - 52 - 1164/3.0=6, 1173/3.0=6...(26) HG2 ARG 63 + HG2 ARG 36 OK 49 95 - 52 - 1164/3.0=6, 1173/3.0=6...(26) HB3 GLU 64 - HG3 ARG 36 OK 16 71 - 22 - 2118/3.8=4, 4.4/6887=3...(8) HB3 GLU 64 - HG2 ARG 36 OK 16 71 - 22 - 2118/3.8=4, 4.4/6887=3...(8) HG LEU 29 - HG3 ARG 36 OK 16 92 - 17 - 6450/4.9=2, 1117/3.9=2...(6) HG LEU 29 - HG2 ARG 36 OK 16 92 - 17 - 6450/4.9=2, 1117/3.9=2...(6) HB2 LEU 29 - HG2 ARG 36 OK 15 89 - 17 - 6450/4.9=2, 1117/3.9=2...(6) HB2 LEU 29 - HG3 ARG 36 OK 15 89 - 17 - 6450/4.9=2, 1117/3.9=2...(6) HG2 ARG 63 - HG3 ARG 65 OK 15 80 - 18 - 2073/3.0=2, ~2082=1, 2069/2.9=1 HG2 ARG 63 - HG2 ARG 65 OK 14 78 - 18 - 2073/3.0=2, ~2082=1, 2069/2.9=1 HB3 GLU 56 - HG3 ARG 65 OK 14 86 - 16 - 3.0/8326=2, ~8326=1, 1130=1 HB3 GLU 56 - HG2 ARG 65 OK 14 85 - 16 - 3.0/8326=2, ~8326=1, 1130=1 HB3 GLU 64 - HG3 ARG 65 OK 11 57 - 20 - 4.4/6887=6, 8507/4.8=4...(9) HB3 GLU 64 - HG2 ARG 65 OK 11 55 - 20 - 4.4/6887=6, 8507/4.8=4...(9) HB2 LEU 29 - HG3 ARG 65 lone 3 74 - 3 - HB2 LEU 29 - HG2 ARG 65 lone 2 72 - 3 - HG LEU 29 - HG3 ARG 65 lone 2 77 - 3 - HG LEU 29 - HG2 ARG 65 lone 2 75 - 3 - Peak 1156 from cnoeabs.peaks (1.92, 1.54, 27.23 ppm; 3.40 A): 7 out of 60 assignments used, quality = 1.00: * HB3 ARG 36 + HG3 ARG 36 OK 100 100 - 100 - 3.0=100 HB3 ARG 36 + HG2 ARG 36 OK 100 100 - 100 - 3.0=100 HB2 ARG 65 + HG3 ARG 65 OK 55 55 - 100 - 2.9=100 HB2 GLU 56 + HG2 ARG 36 OK 54 100 - 55 - 1140=4, 3.0/8326=4...(31) HB2 GLU 56 + HG3 ARG 36 OK 54 100 - 55 - 1140=4, 3.0/8326=4...(31) HB2 ARG 65 + HG2 ARG 65 OK 53 53 - 100 - 2.9=100 HB3 ARG 36 + HG3 ARG 65 OK 46 89 - 51 - 1140=4, 3.0/1120=4...(27) HB3 ARG 36 - HG2 ARG 65 OK 45 87 - 51 - 1140=4, 3.0/1120=4...(27) HB2 ARG 65 - HG3 ARG 36 OK 42 68 - 62 - 3.0/2144=4, 1.8/2162=4...(41) HB2 ARG 65 - HG2 ARG 36 OK 42 68 - 62 - 3.0/2144=4, 1.8/2162=4...(41) HB3 LYS 80 - HG3 ARG 65 OK 35 70 - 50 - 3.5/2697=4, 3.0/2675=3...(26) HB3 LYS 80 - HG2 ARG 65 OK 34 68 - 50 - 3.5/2697=4, 3.0/2675=3...(26) HB3 LYS 80 - HG2 ARG 36 OK 24 85 - 28 - 3.5/2697=2, 3.0/2675=2...(11) HB3 LYS 80 - HG3 ARG 36 OK 24 85 - 28 - 3.5/2697=2, 3.0/2675=2...(11) HB2 PRO 43 - HG3 ARG 65 OK 19 77 - 25 - ~1512=2, ~2151=2...(8) HB2 PRO 43 - HG2 ARG 65 OK 18 75 - 25 - ~1512=2, ~2151=2...(8) HB2 ARG 25 - HG3 ARG 65 OK 17 88 - 19 - 644/3.0=2, ~654=1...(6) HB2 ARG 25 - HG2 ARG 65 OK 17 86 - 19 - 644/3.0=2, ~654=1...(6) HB VAL 81 - HG2 ARG 36 OK 16 99 - 17 - 2732/3.9=2, ~8322=1...(5) HB VAL 81 - HG3 ARG 36 OK 16 99 - 17 - 2732/3.9=2, ~8322=1...(5) HG3 PRO 11 - HG3 ARG 65 OK 12 61 - 19 - 8940=5, 8940/1.8=5 HG3 PRO 11 - HG2 ARG 65 OK 12 60 - 19 - 8940=5, 8940/1.8=5 HB2 GLU 56 - HG3 ARG 65 OK 11 88 - 12 - 3.0/8326=1 HB2 GLU 56 - HG2 ARG 65 OK 10 86 - 12 - 3.0/8326=1 HB2 ARG 25 - HG2 ARG 36 lone 10 100 - 9 - HB2 ARG 25 - HG3 ARG 36 lone 10 100 - 9 - HB VAL 67 - HG2 ARG 36 poor 7 71 - 10 - 2271/4.9=3, 1118/3.9=1 HB VAL 67 - HG3 ARG 36 poor 7 71 - 10 - 2271/4.9=3, 1118/3.9=1 HG3 PRO 11 - HG2 ARG 36 lone 7 76 - 9 - 8940=2, 8940/1.8=2 HG3 PRO 11 - HG3 ARG 36 lone 7 76 - 9 - 8940=2, 8940/1.8=2 HB VAL 69 - HG3 ARG 65 lone 6 74 - 8 - HB VAL 69 - HG2 ARG 36 lone 6 89 - 6 - HB VAL 69 - HG3 ARG 36 lone 6 89 - 6 - HB VAL 69 - HG2 ARG 65 lone 6 72 - 8 - QE MET 59 - HG2 ARG 36 lone 5 97 - 6 - 1942/3.0=1 QE MET 59 - HG3 ARG 36 lone 5 97 - 6 - 1942/3.0=1 HB2 PRO 43 - HG2 ARG 36 lone 4 92 - 4 - HB2 PRO 43 - HG3 ARG 36 lone 4 92 - 4 - QE MET 42 - HG3 ARG 36 lone 4 90 - 4 - QE MET 42 - HG2 ARG 36 lone 4 90 - 4 - HB2 MET 59 - HG3 ARG 36 lone 4 76 - 5 - HB2 MET 59 - HG2 ARG 36 lone 4 76 - 5 - HB VAL 81 - HG3 ARG 65 lone 4 86 - 4 - HB VAL 81 - HG2 ARG 65 lone 4 84 - 4 - HB ILE 33 - HG3 ARG 36 lone 3 76 - 4 - HB ILE 33 - HG2 ARG 36 lone 3 76 - 4 - QE MET 82 - HG2 ARG 36 lone 2 100 - 2 - QE MET 82 - HG3 ARG 36 lone 2 100 - 2 - QE MET 59 - HG3 ARG 65 lone 2 83 - 3 - QE MET 59 - HG2 ARG 65 lone 2 81 - 3 - QE MET 82 - HG3 ARG 65 lone 2 89 - 2 - QE MET 82 - HG2 ARG 65 lone 2 87 - 2 - HB2 MET 59 - HG3 ARG 65 lone 2 61 - 2 - HB2 MET 59 - HG2 ARG 65 lone 1 60 - 2 - HB VAL 67 - HG3 ARG 65 lone 1 57 - 2 - HB VAL 67 - HG2 ARG 65 lone 1 55 - 2 - QE MET 42 - HG3 ARG 65 lone 1 75 - 1 - QE MET 42 - HG2 ARG 65 lone 1 74 - 1 - HB ILE 33 - HG3 ARG 65 lone 1 61 - 1 - HB ILE 33 - HG2 ARG 65 lone 1 60 - 1 - Peak 1157 from cnoeabs.peaks (1.54, 1.54, 27.23 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 ARG 36 + HG3 ARG 36 OK 100 100 - 100 HG2 ARG 36 + HG2 ARG 36 OK 100 100 - 100 HG3 ARG 65 + HG3 ARG 65 OK 75 75 - 100 HG2 ARG 65 + HG2 ARG 65 OK 72 72 - 100 Reference assignment not found: HG2 ARG 36 - HG3 ARG 36 Peak 1158 from cnoeabs.peaks (1.54, 1.54, 27.23 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 ARG 36 + HG3 ARG 36 OK 100 100 - 100 HG2 ARG 36 + HG2 ARG 36 OK 100 100 - 100 HG3 ARG 65 + HG3 ARG 65 OK 75 75 - 100 HG2 ARG 65 + HG2 ARG 65 OK 72 72 - 100 Peak 1159 from cnoeabs.peaks (3.06, 1.54, 27.23 ppm; 3.84 A): 4 out of 8 assignments used, quality = 1.00: * HD2 ARG 36 + HG3 ARG 36 OK 100 100 - 100 - 3.0=100 HD2 ARG 36 + HG2 ARG 36 OK 100 100 - 100 - 3.0=100 HD2 ARG 36 + HG3 ARG 65 OK 62 89 - 70 - 1166=8, 1166/1.8=7...(37) HD2 ARG 36 + HG2 ARG 65 OK 61 87 - 70 - 1166=8, 1166/1.8=7...(37) HD2 ARG 63 - HG3 ARG 36 OK 38 73 - 52 - 1177/3.0=7, 8954/3.8=7...(26) HD2 ARG 63 - HG2 ARG 36 OK 38 73 - 52 - 1177/3.0=7, 8954/3.8=7...(26) HD2 ARG 63 - HG3 ARG 65 OK 10 59 - 17 - ~2155=1, ~2164=1 HD2 ARG 63 - HG2 ARG 65 poor 10 58 - 17 - ~2155=1, ~2164=1 Peak 1160 from cnoeabs.peaks (3.21, 1.54, 27.23 ppm; 3.16 A): 10 out of 36 assignments used, quality = 1.00: HD3 ARG 36 + HG2 ARG 36 OK 100 100 - 100 - 3.0=100 * HD3 ARG 36 + HG3 ARG 36 OK 100 100 - 100 - 3.0=100 HD2 ARG 65 + HG3 ARG 65 OK 75 75 - 100 - 3.0=100 HD2 ARG 65 + HG2 ARG 65 OK 74 74 - 100 - 3.0=100 HD3 ARG 65 + HG3 ARG 65 OK 61 61 - 100 - 3.0=100 HD3 ARG 65 + HG2 ARG 65 OK 60 60 - 100 - 3.0=100 HD2 ARG 65 + HG2 ARG 36 OK 47 90 - 53 - 1169/3.0=4, 2189=4...(30) HD2 ARG 65 + HG3 ARG 36 OK 47 90 - 53 - 1169/3.0=4, 2189=4...(30) HD3 ARG 36 + HG3 ARG 65 OK 46 89 - 52 - 1175=7, 1.8/1167=5...(26) HD3 ARG 36 + HG2 ARG 65 OK 45 87 - 52 - 1176=7, 1.8/1166=5...(26) HD3 ARG 65 - HG3 ARG 36 OK 40 76 - 52 - 1169/3.0=4, 2198=3...(31) HD3 ARG 65 - HG2 ARG 36 OK 40 76 - 52 - 1169/3.0=4, 2198=3...(31) HD3 ARG 63 - HG3 ARG 36 OK 29 81 - 36 - 1169/3.0=3, ~2088=3...(21) HD3 ARG 63 - HG2 ARG 36 OK 29 81 - 36 - 1169/3.0=3, ~2088=3...(21) HD3 ARG 25 - HG3 ARG 65 OK 21 77 - 27 - 2154/2.9=3, 2163/2.9=2...(12) HD2 ARG 25 - HG3 ARG 65 OK 21 77 - 27 - 2154/2.9=3, 2163/2.9=2...(12) HD2 ARG 25 - HG2 ARG 65 OK 21 75 - 27 - 2154/2.9=3, 2163/2.9=2...(12) HD3 ARG 25 - HG2 ARG 65 OK 21 75 - 27 - 2154/2.9=3, 2163/2.9=2...(12) HD2 ARG 31 - HG3 ARG 65 OK 14 72 - 19 - 2198=1, ~2155=1...(9) HD2 ARG 31 - HG2 ARG 65 OK 14 70 - 19 - 2198=1, ~2155=1...(9) HD3 ARG 31 - HG3 ARG 65 OK 11 55 - 19 - 2198=1, ~2155=1...(9) HD3 ARG 31 - HG2 ARG 65 OK 10 53 - 19 - 2198=1, ~2155=1...(9) HD3 ARG 63 - HG3 ARG 65 poor 8 66 - 12 - HD2 ARG 25 - HG2 ARG 36 lone 8 92 - 8 - HD3 ARG 25 - HG3 ARG 36 lone 8 92 - 8 - HD3 ARG 25 - HG2 ARG 36 lone 8 92 - 8 - HD2 ARG 25 - HG3 ARG 36 lone 8 92 - 8 - HD3 ARG 63 - HG2 ARG 65 poor 8 64 - 12 - HD2 ARG 66 - HG3 ARG 65 poor 7 64 - 11 - 5.9/6897=2 HD2 ARG 66 - HG2 ARG 65 poor 7 62 - 11 - 5.9/6897=2 HD2 ARG 31 - HG2 ARG 36 lone 5 87 - 6 - HD2 ARG 31 - HG3 ARG 36 lone 5 87 - 6 - HD3 ARG 31 - HG2 ARG 36 lone 4 68 - 6 - HD3 ARG 31 - HG3 ARG 36 lone 4 68 - 6 - HD2 ARG 66 - HG2 ARG 36 lone 4 78 - 5 - HD2 ARG 66 - HG3 ARG 36 lone 4 78 - 5 - Peak 1161 from cnoeabs.peaks (7.19, 1.54, 27.23 ppm; 5.77 A): 2 out of 12 assignments used, quality = 0.98: * H LYS 37 + HG3 ARG 36 OK 85 100 - 85 - 6461/4.9=31, 6463/3.0=24...(11) H LYS 37 + HG2 ARG 36 OK 85 100 - 85 - 6461/4.9=31, 6463/3.0=24...(11) H ALA 61 - HG2 ARG 36 OK 44 87 - 51 - 1123/3.9=10, 1179/3.0=9...(10) H ALA 61 - HG3 ARG 36 OK 44 87 - 51 - 1123/3.9=10, 1179/3.0=9...(10) QD TYR 60 - HG3 ARG 36 OK 41 85 - 48 - ~8301=9, 1123/3.9=9...(8) QD TYR 60 - HG2 ARG 36 OK 41 85 - 48 - ~8301=9, 1123/3.9=9...(8) H LYS 37 - HG3 ARG 65 OK 32 89 - 36 - 3.6/1119=7, 4.6/6453=5...(10) H LYS 37 - HG2 ARG 65 OK 31 87 - 36 - 3.6/1119=7, 4.6/6453=5...(10) H ALA 61 - HG3 ARG 65 OK 17 72 - 23 - 6807/3.9=8, ~8437=4...(5) H ALA 61 - HG2 ARG 65 OK 16 70 - 23 - 6807/3.9=8, ~8437=4...(5) QD TYR 60 - HG3 ARG 65 lone 6 70 - 8 - QD TYR 60 - HG2 ARG 65 lone 5 68 - 8 - Peak 1162 from cnoeabs.peaks (8.25, 3.06, 42.51 ppm; 6.12 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 36 + HD2 ARG 36 OK 100 100 - 100 - 6.1=100 H VAL 67 + HD2 ARG 36 OK 45 100 - 46 - 1171/1.8=13, 1115/5.0=10...(10) H HIS 4 - HD2 ARG 36 OK 12 83 - 13 - 1171/1.8=3, 1115/5.0=2...(4) Peak 1163 from cnoeabs.peaks (3.75, 3.06, 42.51 ppm; 4.90 A): 1 out of 6 assignments used, quality = 0.98: * HA ARG 36 + HD2 ARG 36 OK 98 100 - 98 - 5.0=93, 1172/1.8=23...(9) HA LEU 35 - HD2 ARG 36 OK 32 99 - 33 - 6443/6.1=9, 1172/1.8=8...(8) HA VAL 81 - HD2 ARG 36 OK 22 96 - 23 - 1172/1.8=5, 1127/3.6=3...(8) HA ALA 57 - HD2 ARG 36 OK 15 95 - 16 - 1172/1.8=3, 1127/3.6=3...(6) HA ILE 19 - HD2 ARG 36 OK 12 99 - 12 - 1172/1.8=3, 6449/6.1=2...(5) HA GLU 75 - HD2 ARG 36 lone 6 85 - 7 - 1172/1.8=1 Peak 1164 from cnoeabs.peaks (1.83, 3.06, 42.51 ppm; 4.17 A): 3 out of 6 assignments used, quality = 1.00: * HB2 ARG 36 + HD2 ARG 36 OK 100 100 - 100 - 3.6=100 HG2 ARG 63 + HD2 ARG 36 OK 59 95 - 63 - 1173/1.8=8, 2074/2.9=7...(28) HB3 GLU 56 + HD2 ARG 36 OK 54 99 - 54 - 1132=11, 1173/1.8=8...(18) HB3 GLU 64 - HD2 ARG 36 OK 23 71 - 32 - 2118/2.9=6, 4.0/8951=5...(9) HG LEU 29 - HD2 ARG 36 OK 12 92 - 13 - 1173/1.8=2, 1117/5.0=2...(5) HB2 LEU 29 - HD2 ARG 36 OK 12 89 - 13 - 1117/5.0=2, 6450/6.1=2...(6) Peak 1165 from cnoeabs.peaks (1.92, 3.06, 42.51 ppm; 4.00 A): 3 out of 15 assignments used, quality = 1.00: * HB3 ARG 36 + HD2 ARG 36 OK 100 100 - 100 - 3.6=100 HB2 GLU 56 + HD2 ARG 36 OK 49 100 - 49 - 1.8/1132=8, 1141=7...(17) HB2 ARG 65 + HD2 ARG 36 OK 45 68 - 67 - 2.9/1167=6, 2.9/1166=6...(39) HB3 LYS 80 - HD2 ARG 36 OK 15 85 - 18 - 1174/1.8=2, ~2641=2...(7) HB VAL 81 - HD2 ARG 36 OK 13 99 - 13 - 3.0/1163=3, 2732/5.0=2...(4) HB2 ARG 25 - HD2 ARG 36 OK 11 100 - 11 - 1174/1.8=2, ~654=1, ~653=1 HB VAL 67 - HD2 ARG 36 poor 7 71 - 10 - 4.0/1162=4, 2271/6.1=3 HG3 PRO 11 - HD2 ARG 36 lone 7 76 - 9 - 8940/3.0=2, 8940/3.0=2 QE MET 59 - HD2 ARG 36 lone 5 97 - 5 - 1942/3.6=1 HB VAL 69 - HD2 ARG 36 lone 4 89 - 5 - QE MET 42 - HD2 ARG 36 lone 4 90 - 4 - HB2 PRO 43 - HD2 ARG 36 lone 3 92 - 3 - HB2 MET 59 - HD2 ARG 36 lone 3 76 - 4 - QE MET 82 - HD2 ARG 36 lone 2 100 - 2 - HB ILE 33 - HD2 ARG 36 lone 2 76 - 3 - Peak 1166 from cnoeabs.peaks (1.54, 3.06, 42.51 ppm; 3.29 A): 4 out of 5 assignments used, quality = 1.00: HG3 ARG 36 + HD2 ARG 36 OK 100 100 - 100 - 3.0=100 * HG2 ARG 36 + HD2 ARG 36 OK 100 100 - 100 - 3.0=100 HG3 ARG 65 + HD2 ARG 36 OK 51 90 - 56 - 1176/1.8=6, 3.0/1169=5...(33) HG2 ARG 65 + HD2 ARG 36 OK 50 89 - 56 - 1176/1.8=5, 3.0/1169=5...(33) HD2 LYS 80 - HD2 ARG 36 OK 11 89 - 12 - 1175/1.8=1, ~2697=1...(4) Peak 1167 from cnoeabs.peaks (1.54, 3.06, 42.51 ppm; 3.29 A): 4 out of 5 assignments used, quality = 1.00: * HG3 ARG 36 + HD2 ARG 36 OK 100 100 - 100 - 3.0=100 HG2 ARG 36 + HD2 ARG 36 OK 100 100 - 100 - 3.0=100 HG3 ARG 65 + HD2 ARG 36 OK 51 90 - 56 - 1176/1.8=6, 3.0/1169=5...(33) HG2 ARG 65 + HD2 ARG 36 OK 50 89 - 56 - 1176/1.8=5, 3.0/1169=5...(33) HD2 LYS 80 - HD2 ARG 36 OK 11 89 - 12 - 1175/1.8=1, ~2697=1...(4) Peak 1168 from cnoeabs.peaks (3.06, 3.06, 42.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 36 + HD2 ARG 36 OK 100 100 - 100 Peak 1169 from cnoeabs.peaks (3.21, 3.06, 42.51 ppm; 2.58 A): 1 out of 9 assignments used, quality = 1.00: * HD3 ARG 36 + HD2 ARG 36 OK 100 100 - 100 - 1.8=100 HD2 ARG 65 - HD2 ARG 36 OK 28 90 - 31 - 2191/1.8=3, 3.0/1166=3...(14) HD3 ARG 65 - HD2 ARG 36 OK 22 76 - 30 - 2199/1.8=3, 3.0/1167=3...(14) HD3 ARG 63 - HD2 ARG 36 OK 20 81 - 25 - ~1177=3, 3.0/1164=2...(12) HD2 ARG 25 - HD2 ARG 36 lone 4 92 - 4 - HD3 ARG 25 - HD2 ARG 36 lone 4 92 - 4 - HD2 ARG 31 - HD2 ARG 36 lone 3 87 - 3 - HD3 ARG 31 - HD2 ARG 36 lone 2 68 - 3 - HD2 ARG 66 - HD2 ARG 36 lone 2 78 - 2 - Peak 1170 from cnoeabs.peaks (7.19, 3.06, 42.51 ppm; 5.95 A): 3 out of 3 assignments used, quality = 0.94: * H LYS 37 + HD2 ARG 36 OK 84 100 - 84 - 3.6/1121=28, 6461/6.1=25...(10) H ALA 61 + HD2 ARG 36 OK 44 87 - 50 - 1179/1.8=11, 1123/5.0=9...(11) QD TYR 60 + HD2 ARG 36 OK 35 85 - 41 - 1179/1.8=9, 1123/5.0=8...(9) Peak 1171 from cnoeabs.peaks (8.25, 3.21, 42.51 ppm; 5.97 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 36 + HD3 ARG 36 OK 99 100 - 99 - 6.1=95, 3.0/1172=24...(15) H VAL 67 + HD3 ARG 36 OK 48 100 - 48 - 1162/1.8=12, 1115/5.0=9...(13) H HIS 4 - HD3 ARG 36 OK 12 83 - 13 - 1162/1.8=3, 1115/5.0=2...(4) Peak 1172 from cnoeabs.peaks (3.75, 3.21, 42.51 ppm; 4.55 A): 2 out of 6 assignments used, quality = 0.94: * HA ARG 36 + HD3 ARG 36 OK 92 100 - 92 - 5.0=74, 1121/1.8=24...(10) HA LEU 35 + HD3 ARG 36 OK 33 99 - 34 - 3.6/1171=12, 1163/1.8=6...(9) HA VAL 81 - HD3 ARG 36 OK 20 96 - 20 - 1163/1.8=4, 1127/3.6=3...(8) HA ALA 57 - HD3 ARG 36 OK 14 95 - 14 - 1163/1.8=3, 1127/3.6=2...(6) HA ILE 19 - HD3 ARG 36 OK 12 99 - 12 - 1163/1.8=2, 1136/3.6=1...(5) HA GLU 75 - HD3 ARG 36 lone 5 85 - 6 - 1163/1.8=1 Peak 1173 from cnoeabs.peaks (1.83, 3.21, 42.51 ppm; 4.21 A): 3 out of 6 assignments used, quality = 1.00: * HB2 ARG 36 + HD3 ARG 36 OK 100 100 - 100 - 3.6=100 HG2 ARG 63 + HD3 ARG 36 OK 60 95 - 63 - 1164/1.8=9, 3.0/1177=8...(28) HB3 GLU 56 + HD3 ARG 36 OK 54 99 - 55 - 1132/1.8=9, 1.8/1174=7...(18) HB3 GLU 64 - HD3 ARG 36 OK 26 71 - 37 - 2118/2.9=6, 4.0/8952=6...(10) HG LEU 29 - HD3 ARG 36 OK 13 92 - 14 - 1117/5.0=2, 6450/6.1=2...(5) HB2 LEU 29 - HD3 ARG 36 OK 12 89 - 14 - 1117/5.0=2, 6450/6.1=2...(6) Peak 1174 from cnoeabs.peaks (1.92, 3.21, 42.51 ppm; 4.32 A): 3 out of 15 assignments used, quality = 1.00: * HB3 ARG 36 + HD3 ARG 36 OK 100 100 - 100 - 3.6=100 HB2 GLU 56 + HD3 ARG 36 OK 54 100 - 55 - 1.8/1173=8, 1141/1.8=8...(17) HB2 ARG 65 + HD3 ARG 36 OK 51 68 - 75 - 1.8/2163=8, 2154=7...(36) HB3 LYS 80 - HD3 ARG 36 OK 19 85 - 22 - 1165/1.8=2, ~2641=2...(10) HB VAL 81 - HD3 ARG 36 OK 16 99 - 16 - 3.0/1172=3, 2732/5.0=3...(5) HB2 ARG 25 - HD3 ARG 36 OK 13 100 - 13 - 1165/1.8=2, 643=2...(4) HB VAL 67 - HD3 ARG 36 poor 9 71 - 13 - 4.0/1171=5, 2271/6.1=3...(4) HG3 PRO 11 - HD3 ARG 36 poor 8 76 - 11 - 8940/3.0=3, 8940/3.0=3 QE MET 59 - HD3 ARG 36 lone 6 97 - 6 - 1942/3.6=1 HB VAL 69 - HD3 ARG 36 lone 6 89 - 6 - QE MET 42 - HD3 ARG 36 lone 5 90 - 6 - HB2 PRO 43 - HD3 ARG 36 lone 4 92 - 5 - HB2 MET 59 - HD3 ARG 36 lone 3 76 - 4 - QE MET 82 - HD3 ARG 36 lone 3 100 - 3 - HB ILE 33 - HD3 ARG 36 lone 3 76 - 4 - Peak 1175 from cnoeabs.peaks (1.54, 3.21, 42.51 ppm; 3.29 A): 4 out of 5 assignments used, quality = 1.00: HG3 ARG 36 + HD3 ARG 36 OK 100 100 - 100 - 3.0=100 * HG2 ARG 36 + HD3 ARG 36 OK 100 100 - 100 - 3.0=100 HG3 ARG 65 + HD3 ARG 36 OK 49 90 - 54 - 1167/1.8=6, 2.9/2154=4...(27) HG2 ARG 65 + HD3 ARG 36 OK 48 89 - 54 - 1167/1.8=6, 2.9/2154=4...(27) HD2 LYS 80 - HD3 ARG 36 OK 11 89 - 12 - 1166/1.8=1, ~2697=1, 2683/3.6=1 Peak 1176 from cnoeabs.peaks (1.54, 3.21, 42.51 ppm; 3.29 A): 4 out of 5 assignments used, quality = 1.00: * HG3 ARG 36 + HD3 ARG 36 OK 100 100 - 100 - 3.0=100 HG2 ARG 36 + HD3 ARG 36 OK 100 100 - 100 - 3.0=100 HG3 ARG 65 + HD3 ARG 36 OK 49 90 - 54 - 1167/1.8=6, 2.9/2154=4...(27) HG2 ARG 65 + HD3 ARG 36 OK 48 89 - 54 - 1167/1.8=6, 2.9/2154=4...(27) HD2 LYS 80 - HD3 ARG 36 OK 11 89 - 12 - 1166/1.8=1, ~2697=1, 2683/3.6=1 Peak 1177 from cnoeabs.peaks (3.06, 3.21, 42.51 ppm; 2.57 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 36 + HD3 ARG 36 OK 100 100 - 100 - 1.8=100 HD2 ARG 63 - HD3 ARG 36 OK 21 73 - 28 - 8954/2.9=3, 2091=3...(16) Peak 1178 from cnoeabs.peaks (3.21, 3.21, 42.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 36 + HD3 ARG 36 OK 100 100 - 100 Peak 1179 from cnoeabs.peaks (7.19, 3.21, 42.51 ppm; 5.89 A): 3 out of 3 assignments used, quality = 0.94: * H LYS 37 + HD3 ARG 36 OK 83 100 - 83 - 6461/6.1=25, 6463/3.6=23...(11) H ALA 61 + HD3 ARG 36 OK 44 87 - 51 - 1170/1.8=11, 1123/5.0=9...(10) QD TYR 60 + HD3 ARG 36 OK 35 85 - 41 - 1170/1.8=9, 1123/5.0=8...(9) Peak 1180 from cnoeabs.peaks (7.19, 3.94, 57.97 ppm; 3.81 A): 1 out of 6 assignments used, quality = 1.00: * H LYS 37 + HA LYS 37 OK 100 100 - 100 - 3.0=100 H LYS 37 - HA LEU 17 OK 38 84 - 46 - 6469=9, 7344/3.9=8...(20) H ALA 61 - HA LYS 37 OK 29 87 - 33 - 6814/3.0=7, 6484/3.6=4...(12) QD TYR 60 - HA LYS 37 OK 24 85 - 28 - 6484/3.6=3, ~1973=3...(14) H ALA 61 - HA LEU 17 lone 6 66 - 9 - 7345/3.9=2, 7344/3.9=2 QD TYR 60 - HA LEU 17 lone 5 65 - 7 - 7344/3.9=2, 7345/3.9=2 Peak 1181 from cnoeabs.peaks (3.94, 3.94, 57.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LYS 37 + HA LYS 37 OK 100 100 - 100 HA LEU 17 + HA LEU 17 OK 76 76 - 100 Peak 1182 from cnoeabs.peaks (1.67, 3.94, 57.97 ppm; 3.23 A): 2 out of 20 assignments used, quality = 1.00: * HB2 LYS 37 + HA LYS 37 OK 100 100 - 100 - 3.0=100 HB3 LYS 37 + HA LYS 37 OK 100 100 - 100 - 3.0=100 HB3 LYS 37 - HA LEU 17 OK 22 83 - 27 - 1195=3, 4.0/6469=3...(13) HB2 LYS 37 - HA LEU 17 OK 22 84 - 27 - 1195=3, 4.0/6469=3...(13) QB ALA 77 - HA LYS 37 OK 22 100 - 22 - 8810/4.0=4, 8809/4.0=4...(7) HG12 ILE 22 - HA LYS 37 OK 14 99 - 14 - 6487/3.6=3, 561/4.9=2 HD2 LYS 84 - HA LYS 37 lone 9 100 - 9 - 6471/3.0=1 HD3 LYS 84 - HA LYS 37 lone 9 100 - 9 - 6471/3.0=1 HD3 LYS 26 - HA LYS 37 lone 8 100 - 8 - HD2 LYS 26 - HA LYS 37 lone 8 100 - 8 - QB ALA 77 - HA LEU 17 lone 7 84 - 9 - 8808/3.0=2 HD2 LYS 84 - HA LEU 17 lone 5 83 - 5 - HD3 LYS 84 - HA LEU 17 lone 5 82 - 5 - HG12 ILE 22 - HA LEU 17 lone 4 81 - 5 - HB2 LYS 26 - HA LYS 37 lone 4 81 - 5 - 1.8/1193=1 HB2 LYS 26 - HA LEU 17 lone 4 61 - 7 - 704/3.0=1, ~716=1, 1.8/1193=1 HG3 ARG 63 - HA LYS 37 lone 4 63 - 6 - ~6463=1, ~8488=1 HD3 LYS 26 - HA LEU 17 lone 3 84 - 4 - HD2 LYS 26 - HA LEU 17 lone 3 84 - 4 - HG3 ARG 63 - HA LEU 17 lone 1 46 - 2 - Peak 1183 from cnoeabs.peaks (1.66, 3.94, 57.97 ppm; 3.08 A): 2 out of 20 assignments used, quality = 1.00: * HB3 LYS 37 + HA LYS 37 OK 100 100 - 100 - 3.0=100 HB2 LYS 37 + HA LYS 37 OK 100 100 - 100 - 3.0=100 HB3 LYS 37 - HA LEU 17 OK 20 84 - 24 - 4.0/6469=3, 1195=3...(12) QB ALA 77 - HA LYS 37 OK 20 100 - 20 - 8810/4.0=4, 8809/4.0=3...(5) HB2 LYS 37 - HA LEU 17 OK 20 83 - 24 - 4.0/6469=3, 1195=3...(12) HG12 ILE 22 - HA LYS 37 OK 12 100 - 12 - 6487/3.6=3, 561/4.9=1 HD2 LYS 84 - HA LYS 37 lone 8 100 - 8 - HD3 LYS 84 - HA LYS 37 lone 8 100 - 8 - HB2 LYS 51 - HA LYS 37 poor 8 60 - 13 - ~8179=1, 4.4/6662=1 HD3 LYS 26 - HA LYS 37 lone 7 100 - 7 - HD2 LYS 26 - HA LYS 37 lone 7 100 - 7 - QB ALA 77 - HA LEU 17 lone 7 83 - 8 - 8808/3.0=2 HG12 ILE 22 - HA LEU 17 lone 4 83 - 5 - HD2 LYS 84 - HA LEU 17 lone 4 84 - 5 - HD3 LYS 84 - HA LEU 17 lone 4 83 - 5 - HB2 LYS 51 - HA LEU 17 lone 4 44 - 8 - 4.4/6662=2, 4.0/6643=1 HB2 LYS 26 - HA LYS 37 lone 4 73 - 5 - 1.8/1193=1 HB2 LYS 26 - HA LEU 17 lone 3 54 - 6 - 704/3.0=1 HD3 LYS 26 - HA LEU 17 lone 3 83 - 3 - HD2 LYS 26 - HA LEU 17 lone 3 83 - 3 - Peak 1184 from cnoeabs.peaks (1.28, 3.94, 57.97 ppm; 4.16 A): 1 out of 14 assignments used, quality = 1.00: * HG2 LYS 37 + HA LYS 37 OK 100 100 - 100 - 4.0=100 QG2 VAL 78 - HA LYS 37 OK 35 100 - 36 - 8835/4.9=9, 6488/3.6=5...(10) HG2 LYS 21 - HA LYS 37 OK 26 63 - 42 - 1.8/1186=5, 1231/4.0=4...(20) HG2 LYS 37 - HA LEU 17 OK 25 84 - 30 - 1217=7, 1.8/1228=5...(8) QG2 THR 30 - HA LYS 37 OK 18 100 - 18 - 6472/3.0=3, 6488/3.6=2...(9) HD3 LYS 51 - HA LYS 37 OK 17 73 - 23 - 7878/4.9=3, 6472/3.0=2...(7) HD2 LYS 51 - HA LYS 37 OK 16 71 - 23 - 7878/4.9=3, 6472/3.0=2...(7) QG2 VAL 78 - HA LEU 17 OK 12 83 - 14 - 8218/253=1, ~6105=1 HG2 LYS 21 - HA LEU 17 poor 10 46 - 21 - 7462/3.9=7, 4.7/7350=4...(4) QG2 THR 70 - HA LYS 37 lone 8 90 - 9 - 6472/3.0=1 QG2 THR 30 - HA LEU 17 lone 6 83 - 7 - 7665/3.7=1 HD3 LYS 51 - HA LEU 17 lone 5 54 - 10 - 6.2/6643=2 HD2 LYS 51 - HA LEU 17 lone 5 52 - 10 - 6.2/6643=2 QG2 THR 70 - HA LEU 17 lone 3 70 - 5 - Peak 1185 from cnoeabs.peaks (1.36, 3.94, 57.97 ppm; 3.73 A): 3 out of 6 assignments used, quality = 0.99: * HG3 LYS 37 + HA LYS 37 OK 93 100 - 93 - 4.0=79, 6473/3.0=15...(23) HB3 LEU 20 + HA LYS 37 OK 60 97 - 62 - 6473/3.0=9, 3.1/7446=8...(21) HB3 LEU 20 + HA LEU 17 OK 48 78 - 61 - 1.8/386=9, 402/3.9=9...(20) HG3 LYS 37 - HA LEU 17 OK 21 84 - 26 - 1228=5, 1.8/1217=4...(9) QB ALA 48 - HA LYS 37 poor 9 85 - 10 - 6473/3.0=2, 6489/3.6=1 QB ALA 48 - HA LEU 17 lone 5 65 - 8 - ~6606=2, 3.7/7006=2, 8148/3.6=1 Peak 1186 from cnoeabs.peaks (1.59, 3.94, 57.97 ppm; 3.53 A): 3 out of 10 assignments used, quality = 0.95: * HD2 LYS 37 + HA LYS 37 OK 80 100 - 80 - 4.8=39, 3.0/1185=10...(25) HD3 LYS 37 + HA LYS 37 OK 60 76 - 79 - 4.8=39, 3.0/1185=10...(25) HB3 LEU 35 + HA LYS 37 OK 37 99 - 37 - 6490/3.6=7, 6474/3.0=6...(15) HG3 LYS 21 - HA LYS 37 OK 33 100 - 34 - 6490/3.6=5, 1222/4.0=4...(14) HB3 LEU 35 - HA LEU 17 OK 23 82 - 28 - 7780/3.9=10, 7326/3.9=5...(9) HD2 LYS 37 - HA LEU 17 OK 19 84 - 23 - 3.0/1228=3, 3.0/1217=3...(10) HG3 LYS 21 - HA LEU 17 OK 15 83 - 18 - 7321/3.9=6, 7326/3.9=4 HB3 LEU 29 - HA LYS 37 OK 14 99 - 14 - 6474/3.0=3, 6490/3.6=2...(5) HD3 LYS 37 - HA LEU 17 OK 12 57 - 21 - 3.0/1228=3, 3.0/1217=3...(10) HB3 LEU 29 - HA LEU 17 lone 6 82 - 8 - 7321/3.9=3, 7326/3.9=2 Peak 1187 from cnoeabs.peaks (1.61, 3.94, 57.97 ppm; 3.53 A): 3 out of 30 assignments used, quality = 0.96: * HD3 LYS 37 + HA LYS 37 OK 80 100 - 80 - 4.8=39, 3.0/1185=10...(26) HD2 LYS 37 + HA LYS 37 OK 59 76 - 78 - 4.8=39, 3.0/1185=10...(25) HG LEU 20 + HA LYS 37 OK 49 97 - 50 - 2.1/7446=9, 3.0/1185=7...(19) HG LEU 20 - HA LEU 17 OK 41 78 - 52 - 2.1/7446=10, ~8972=7...(17) HG12 ILE 38 - HA LYS 37 OK 36 99 - 36 - 1310/3.6=11, ~7830=4...(13) HD3 LYS 21 - HA LYS 37 OK 25 90 - 28 - 6497/3.6=2, 1223/4.0=2...(13) HD2 LYS 21 - HA LYS 37 OK 25 90 - 28 - 6497/3.6=2, 1223/4.0=2...(13) HG3 LYS 21 - HA LYS 37 OK 23 85 - 27 - 1310/3.6=4, 481/4.0=3...(13) HB3 LEU 35 - HA LYS 37 OK 19 60 - 31 - 6490/3.6=6, 6474/3.0=5...(11) HD3 LYS 37 - HA LEU 17 OK 18 84 - 22 - 3.0/1228=3, 3.0/1217=3...(9) HB2 LYS 51 - HA LYS 37 OK 13 73 - 18 - ~8179=2, 4.4/6662=1...(7) HG12 ILE 38 - HA LEU 17 OK 12 80 - 15 - 4.6/1190=3, 2.1/7334=1 HD2 LYS 37 - HA LEU 17 OK 11 57 - 20 - 3.0/1228=3, 3.0/1217=3...(10) HD2 LYS 21 - HA LEU 17 OK 10 70 - 15 - 7467/3.9=5, 7468/3.9=2...(4) HD3 LYS 21 - HA LEU 17 OK 10 70 - 15 - 7467/3.9=5, 7468/3.9=2...(4) HB3 LEU 35 - HA LEU 17 poor 10 44 - 23 - 7780/3.9=6, 7326/3.9=4...(9) HG3 LYS 21 - HA LEU 17 poor 9 65 - 15 - 7326/3.9=3, 7321/3.9=3 HB3 LEU 29 - HA LYS 37 poor 9 89 - 10 - 6474/3.0=2, 6490/3.6=2, ~6463=1 HG LEU 62 - HA LEU 17 poor 8 63 - 12 - ~278=2, ~269=2...(5) HB2 LYS 51 - HA LEU 17 poor 6 54 - 12 - 4.4/6662=3, 4.0/6643=2 HG LEU 62 - HA LYS 37 lone 6 83 - 7 - HB3 MET 76 - HA LYS 37 lone 5 89 - 5 - 4.0/7052=1 HG2 ARG 66 - HA LYS 37 lone 5 90 - 5 - HG3 ARG 66 - HA LYS 37 lone 4 87 - 5 - HB3 LEU 29 - HA LEU 17 lone 4 68 - 6 - 7326/3.9=2, 7321/3.9=1 HB3 MET 76 - HA LEU 17 lone 4 68 - 5 - 4.0/7350=2 HG3 ARG 31 - HA LYS 37 lone 3 98 - 3 - HG2 ARG 66 - HA LEU 17 lone 2 70 - 3 - HG3 ARG 66 - HA LEU 17 lone 2 66 - 3 - HG3 ARG 31 - HA LEU 17 lone 2 79 - 3 - Peak 1190 from cnoeabs.peaks (6.76, 3.94, 57.97 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 38 + HA LYS 37 OK 100 100 - 100 - 3.6=100 H ILE 38 - HA LEU 17 OK 33 84 - 40 - 6485=9, 4.6/6506=6...(13) Peak 1191 from cnoeabs.peaks (8.39, 3.94, 57.97 ppm; 4.40 A): 5 out of 6 assignments used, quality = 0.93: * H GLU 40 + HA LYS 37 OK 67 100 - 67 - 6521/3.6=18, 7855/3.0=15...(17) H GLU 40 + HA LEU 17 OK 50 84 - 60 - 6520=11, 7960/3.9=9...(20) H VAL 81 + HA LYS 37 OK 28 97 - 29 - 7855/3.0=7, 6501/3.6=6...(8) H ALA 57 + HA LYS 37 OK 23 57 - 40 - 2.9/1878=7, 6743=5...(16) H VAL 81 + HA LEU 17 OK 18 78 - 22 - 8896/3.0=6, 4.0/8889=4...(4) H ALA 57 - HA LEU 17 poor 6 41 - 15 - 2.9/1878=3, 4.6/6729=2...(4) Peak 1192 from cnoeabs.peaks (2.20, 3.94, 57.97 ppm; 3.34 A): 10 out of 16 assignments used, quality = 0.89: HB2 ARG 16 + HA LEU 17 OK 29 63 - 47 - 6105/3.0=7, ~6106=6...(19) HB2 GLU 40 + HA LEU 17 OK 26 84 - 32 - 1350=5, 1.8/1358=5...(13) * HB2 GLU 40 + HA LYS 37 OK 25 100 - 25 - 4.0/1191=5, 1.8/1193=5...(7) HG2 GLU 40 + HA LYS 37 OK 21 100 - 21 - 4.9/1191=4, 1.8/7949=4...(6) HB VAL 50 + HA LEU 17 OK 19 66 - 29 - 2.1/8151=5, 2.1/8153=5...(10) HG2 GLU 40 + HA LEU 17 OK 18 84 - 22 - 3.0/1358=4, 3.0/1350=4...(7) HB VAL 50 + HA LYS 37 OK 17 87 - 20 - 2.1/8151=5, ~8142=4...(4) HG2 GLU 49 + HA LEU 17 OK 17 82 - 20 - 1609=5, 1.8/1616=3...(8) HG2 GLN 71 + HA LYS 37 OK 13 60 - 22 - ~7850=6, ~8668=4...(7) HB2 ARG 16 + HA LYS 37 OK 13 83 - 15 - 1.8/207=2, 4.3/6104=2...(5) HG2 GLU 72 - HA LEU 17 poor 9 81 - 11 - 2422=2, 3.0/2408=2...(5) HG2 GLU 72 - HA LYS 37 lone 8 99 - 8 - 2422=2, 3.0/1193=2...(4) HB VAL 78 - HA LYS 37 lone 7 71 - 10 - 2.1/1184=3, ~6472=2 HG2 GLU 49 - HA LYS 37 lone 6 100 - 6 - 1609=1 HB VAL 78 - HA LEU 17 lone 3 52 - 6 - 6105/3.0=1 HG2 GLN 71 - HA LEU 17 lone 2 44 - 5 - Peak 1193 from cnoeabs.peaks (2.04, 3.94, 57.97 ppm; 3.65 A): 7 out of 20 assignments used, quality = 0.78: * HB3 GLU 40 + HA LYS 37 OK 30 100 - 30 - 1358=6, 4.0/1191=6...(8) HB3 GLU 40 + HA LEU 17 OK 29 84 - 35 - 1358=7, 1.8/1350=6...(13) HG LEU 41 + HA LYS 37 OK 17 100 - 17 - 8988/4.9=5, 5.3/7854=4...(5) HG3 GLU 56 + HA LYS 37 OK 17 100 - 17 - ~6463=2, 8316/3.0=2...(7) HB2 GLU 72 + HA LYS 37 OK 15 97 - 15 - 2408=3, 1.8/2415=2...(5) HB2 GLU 72 + HA LEU 17 OK 13 77 - 17 - 2408=4, 1.8/2415=2...(6) HB2 LYS 80 + HA LYS 37 OK 11 98 - 11 - 4.7/1191=2 HG LEU 41 - HA LEU 17 poor 9 83 - 11 - 5.3/7854=2, 2.1/257=2...(5) HB3 LYS 26 - HA LYS 37 lone 8 97 - 8 - HB3 LYS 26 - HA LEU 17 lone 7 77 - 9 - 716/3.0=2, 716/3.6=2, ~704=1 HB3 ARG 25 - HA LEU 17 lone 7 82 - 8 - 655/3.0=2, 655/3.6=2, ~645=1 HB2 LYS 80 - HA LEU 17 lone 6 79 - 8 - 4.7/1191=1 HB3 MET 27 - HA LYS 37 lone 6 98 - 6 - 8988/4.9=2, 4.3/7556=2 HB3 ARG 65 - HA LYS 37 lone 6 81 - 7 - ~6466=1, ~6465=1 HB3 ARG 25 - HA LYS 37 lone 5 100 - 5 - 646/4.9=2 HG3 GLU 56 - HA LEU 17 lone 4 83 - 5 - 5.1/6729=1 HB3 MET 27 - HA LEU 17 lone 3 79 - 4 - 4.3/7556=1 HB3 ARG 65 - HA LEU 17 lone 3 61 - 4 - HG2 PRO 43 - HA LYS 37 lone 1 73 - 2 - HG2 PRO 43 - HA LEU 17 lone 1 54 - 2 - Peak 1194 from cnoeabs.peaks (7.19, 1.67, 32.01 ppm; 3.32 A): 2 out of 6 assignments used, quality = 0.97: * H LYS 37 + HB2 LYS 37 OK 82 100 - 82 - 4.0=56, 6478/4.1=18...(11) H LYS 37 + HB3 LYS 37 OK 82 100 - 82 - 4.0=56, 6478/4.1=18...(11) H ALA 61 - HB2 LYS 37 OK 22 87 - 26 - 6814/4.0=4, 1227/3.0=4...(10) H ALA 61 - HB3 LYS 37 OK 22 86 - 25 - 6814/4.0=4, 1227/3.0=4...(10) QD TYR 60 - HB2 LYS 37 OK 17 85 - 20 - 2.2/8406=3, 1180/3.0=3...(8) QD TYR 60 - HB3 LYS 37 OK 17 84 - 20 - 2.2/8406=3, 1180/3.0=3...(8) Peak 1195 from cnoeabs.peaks (3.94, 1.67, 32.01 ppm; 3.32 A): 2 out of 12 assignments used, quality = 1.00: * HA LYS 37 + HB2 LYS 37 OK 100 100 - 100 - 3.0=100 HA LYS 37 + HB3 LYS 37 OK 100 100 - 100 - 3.0=100 HA LEU 17 - HB2 LYS 37 OK 26 96 - 28 - 6469/4.0=4, 1190/4.1=3...(13) HA LEU 17 - HB3 LYS 37 OK 26 95 - 28 - 6469/4.0=4, 1190/4.1=3...(13) HA ARG 16 - HB2 LYS 37 OK 15 99 - 15 - 6485/4.1=2, 1217/3.0=2...(4) HA ARG 16 - HB3 LYS 37 OK 15 99 - 15 - 6485/4.1=2, 1217/3.0=2...(4) HA GLU 72 - HB2 LYS 37 OK 14 100 - 14 - 1217/3.0=2, 1228/3.0=2...(4) HA GLU 72 - HB3 LYS 37 OK 14 100 - 14 - 1217/3.0=2, 1228/3.0=2...(4) HA CYS 54 - HB2 LYS 37 OK 14 87 - 16 - 1228/3.0=2, 1217/3.0=2...(7) HA CYS 54 - HB3 LYS 37 OK 14 86 - 16 - 1228/3.0=2, 1217/3.0=2...(7) HA GLU 49 - HB3 LYS 37 OK 10 88 - 11 - 8122/3.0=2, 1217/3.0=2 HA GLU 49 - HB2 LYS 37 OK 10 89 - 11 - 8122/3.0=2, 1217/3.0=2 Peak 1196 from cnoeabs.peaks (1.67, 1.67, 32.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 37 + HB2 LYS 37 OK 100 100 - 100 HB3 LYS 37 + HB3 LYS 37 OK 100 100 - 100 Peak 1197 from cnoeabs.peaks (1.66, 1.67, 32.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 37 + HB3 LYS 37 OK 100 100 - 100 HB2 LYS 37 + HB2 LYS 37 OK 100 100 - 100 Reference assignment not found: HB3 LYS 37 - HB2 LYS 37 Peak 1198 from cnoeabs.peaks (1.28, 1.67, 32.01 ppm; 3.42 A): 2 out of 14 assignments used, quality = 1.00: * HG2 LYS 37 + HB2 LYS 37 OK 100 100 - 100 - 3.0=100 HG2 LYS 37 + HB3 LYS 37 OK 100 100 - 100 - 3.0=100 QG2 VAL 78 - HB3 LYS 37 OK 26 100 - 26 - 6488/4.1=3, 1231/3.0=3...(12) QG2 VAL 78 - HB2 LYS 37 OK 26 100 - 26 - 6488/4.1=3, 1231/3.0=3...(12) HG2 LYS 21 - HB2 LYS 37 OK 25 63 - 41 - 1231/3.0=4, 1.8/1200=3...(21) HG2 LYS 21 - HB3 LYS 37 OK 25 62 - 41 - 1231/3.0=4, 1.8/1200=3...(21) QG2 THR 30 - HB2 LYS 37 OK 15 100 - 15 - 1231/3.0=2, 3.2/2462=2...(8) QG2 THR 30 - HB3 LYS 37 OK 15 100 - 15 - 1231/3.0=2, 3.2/2462=1...(8) HD3 LYS 51 - HB2 LYS 37 OK 10 73 - 14 - 1184/3.0=1, 6488/4.1=1...(4) HD2 LYS 51 - HB2 LYS 37 poor 9 71 - 13 - 1184/3.0=1, 6488/4.1=1...(4) HD3 LYS 51 - HB3 LYS 37 poor 9 73 - 13 - 1184/3.0=1, 6488/4.1=1...(4) HD2 LYS 51 - HB3 LYS 37 poor 9 70 - 12 - 1184/3.0=1, 6488/4.1=1...(4) QG2 THR 70 - HB2 LYS 37 lone 6 90 - 6 - QG2 THR 70 - HB3 LYS 37 lone 6 90 - 6 - Peak 1199 from cnoeabs.peaks (1.36, 1.67, 32.01 ppm; 3.18 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 37 + HB2 LYS 37 OK 100 100 - 100 - 3.0=100 HG3 LYS 37 + HB3 LYS 37 OK 100 100 - 100 - 3.0=100 HB3 LEU 20 - HB2 LYS 37 OK 44 97 - 45 - 1221/3.0=6, 1185/3.0=5...(17) HB3 LEU 20 - HB3 LYS 37 OK 43 97 - 45 - 1221/3.0=6, 1185/3.0=5...(17) QB ALA 48 - HB2 LYS 37 lone 6 85 - 7 - QB ALA 48 - HB3 LYS 37 lone 6 84 - 7 - Peak 1200 from cnoeabs.peaks (1.59, 1.67, 32.01 ppm; 2.75 A): 4 out of 10 assignments used, quality = 0.98: * HD2 LYS 37 + HB2 LYS 37 OK 72 100 - 72 - 3.5=47, 1241/1.8=8...(22) HD2 LYS 37 + HB3 LYS 37 OK 71 100 - 72 - 3.5=47, 1241/1.8=8...(21) HD3 LYS 37 + HB2 LYS 37 OK 54 76 - 71 - 3.5=47, 1.8/1241=8...(21) HD3 LYS 37 + HB3 LYS 37 OK 53 75 - 70 - 3.5=47, 1.8/1241=8...(20) HG3 LYS 21 - HB2 LYS 37 OK 23 100 - 24 - 1222/3.0=3, 1233/3.0=3...(12) HG3 LYS 21 - HB3 LYS 37 OK 23 100 - 24 - 1222/3.0=3, 1233/3.0=3...(12) HB3 LEU 35 - HB2 LYS 37 OK 16 99 - 16 - 6490/4.1=3, 6474/4.0=3...(5) HB3 LEU 35 - HB3 LYS 37 OK 15 99 - 16 - 6490/4.1=3, 6474/4.0=3...(5) HB3 LEU 29 - HB2 LYS 37 lone 8 99 - 8 - 1222/3.0=1, 6490/4.1=1 HB3 LEU 29 - HB3 LYS 37 lone 7 99 - 7 - 1222/3.0=1, 6490/4.1=1 Peak 1201 from cnoeabs.peaks (1.61, 1.67, 32.01 ppm; 2.75 A): 4 out of 30 assignments used, quality = 0.98: * HD3 LYS 37 + HB2 LYS 37 OK 71 100 - 71 - 3.5=47, 1252/1.8=8...(21) HD3 LYS 37 + HB3 LYS 37 OK 71 100 - 71 - 3.5=47, 1.8/1241=8...(20) HD2 LYS 37 + HB2 LYS 37 OK 53 76 - 70 - 3.5=47, 1.8/1252=8...(22) HD2 LYS 37 + HB3 LYS 37 OK 53 75 - 70 - 3.5=47, 1.8/1252=8...(21) HG LEU 20 - HB2 LYS 37 OK 27 97 - 28 - 1310/4.1=3, 3.0/1199=3...(16) HG LEU 20 - HB3 LYS 37 OK 26 97 - 27 - 1310/4.1=3, 3.0/1199=3...(16) HG12 ILE 38 - HB2 LYS 37 OK 23 99 - 23 - 1310/4.1=5, 2.1/8987=4...(12) HG12 ILE 38 - HB3 LYS 37 OK 22 98 - 22 - 1310/4.1=5, 2.1/8987=4...(12) HD2 LYS 21 - HB2 LYS 37 OK 21 90 - 24 - 1223/3.0=2, 1234/3.0=2...(7) HD3 LYS 21 - HB2 LYS 37 OK 21 90 - 24 - 1223/3.0=2, 1234/3.0=2...(7) HD2 LYS 21 - HB3 LYS 37 OK 21 90 - 24 - 1223/3.0=2, 1234/3.0=2...(7) HD3 LYS 21 - HB3 LYS 37 OK 21 90 - 24 - 1223/3.0=2, 1234/3.0=2...(7) HG3 LYS 21 - HB2 LYS 37 OK 17 85 - 20 - 481/3.0=2, 1233/3.0=2...(9) HG3 LYS 21 - HB3 LYS 37 OK 17 84 - 20 - 481/3.0=2, 1233/3.0=2...(9) HB3 LEU 35 - HB2 LYS 37 poor 7 60 - 12 - 6490/4.1=3, 6474/4.0=2 HB3 LEU 35 - HB3 LYS 37 poor 7 60 - 12 - 6490/4.1=3, 6474/4.0=2 HB2 LYS 51 - HB2 LYS 37 lone 5 73 - 7 - HB3 LEU 29 - HB2 LYS 37 lone 5 89 - 6 - HB3 LEU 29 - HB3 LYS 37 lone 5 88 - 5 - HB2 LYS 51 - HB3 LYS 37 lone 4 73 - 5 - HG LEU 62 - HB2 LYS 37 lone 3 83 - 4 - HG LEU 62 - HB3 LYS 37 lone 3 82 - 4 - HB3 MET 76 - HB2 LYS 37 lone 3 89 - 3 - 4.4/7083=1 HB3 MET 76 - HB3 LYS 37 lone 3 88 - 3 - 4.4/7083=1 HG2 ARG 66 - HB2 LYS 37 lone 2 90 - 2 - HG2 ARG 66 - HB3 LYS 37 lone 2 90 - 2 - HG3 ARG 66 - HB2 LYS 37 lone 2 87 - 2 - HG3 ARG 66 - HB3 LYS 37 lone 2 86 - 2 - HG3 ARG 31 - HB2 LYS 37 lone 1 98 - 1 - HG3 ARG 31 - HB3 LYS 37 lone 1 98 - 1 - Peak 1204 from cnoeabs.peaks (6.76, 1.67, 32.01 ppm; 3.96 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 38 + HB2 LYS 37 OK 96 100 - 96 - 4.1=88, 6478/4.0=27...(11) H ILE 38 + HB3 LYS 37 OK 96 100 - 96 - 4.1=88, 6478/4.0=27...(11) Peak 1205 from cnoeabs.peaks (7.19, 1.66, 32.01 ppm; 3.32 A): 2 out of 9 assignments used, quality = 0.97: * H LYS 37 + HB3 LYS 37 OK 82 100 - 82 - 4.0=56, 6478/4.1=18...(11) H LYS 37 + HB2 LYS 37 OK 82 100 - 82 - 4.0=56, 6478/4.1=18...(11) H ALA 61 - HB2 LYS 37 OK 22 86 - 26 - 6814/4.0=4, 1227/3.0=4...(10) H ALA 61 - HB3 LYS 37 OK 22 87 - 25 - 6814/4.0=4, 1227/3.0=4...(10) QD TYR 60 - HB3 LYS 37 OK 17 85 - 20 - 2.2/8406=3, 1180/3.0=3...(8) QD TYR 60 - HB2 LYS 37 OK 17 84 - 20 - 2.2/8406=3, 1180/3.0=3...(8) H LYS 37 - HB2 LYS 51 poor 8 59 - 13 - 8179/3.0=2, 7829/3.0=1...(6) QD TYR 60 - HB2 LYS 51 lone 1 44 - 3 - 8179/3.0=1 H ALA 61 - HB2 LYS 51 lone 1 45 - 2 - Peak 1206 from cnoeabs.peaks (3.94, 1.66, 32.01 ppm; 3.32 A): 2 out of 18 assignments used, quality = 1.00: * HA LYS 37 + HB3 LYS 37 OK 100 100 - 100 - 3.0=100 HA LYS 37 + HB2 LYS 37 OK 100 100 - 100 - 3.0=100 HA LEU 17 - HB3 LYS 37 OK 27 96 - 28 - 6469/4.0=4, 1190/4.1=3...(13) HA LEU 17 - HB2 LYS 37 OK 26 95 - 28 - 6469/4.0=4, 1190/4.1=3...(13) HA CYS 54 - HB2 LYS 51 OK 20 45 - 44 - ~6695=8, ~1807=8...(14) HA ARG 16 - HB3 LYS 37 OK 15 99 - 15 - 6485/4.1=2, 1217/3.0=2...(4) HA ARG 16 - HB2 LYS 37 OK 15 99 - 15 - 6485/4.1=2, 1217/3.0=2...(4) HA GLU 72 - HB3 LYS 37 OK 14 100 - 14 - 1217/3.0=2, 1228/3.0=2...(4) HA GLU 72 - HB2 LYS 37 OK 14 100 - 14 - 1217/3.0=2, 1228/3.0=2...(4) HA CYS 54 - HB3 LYS 37 OK 14 87 - 16 - 1228/3.0=2, 1217/3.0=2...(7) HA CYS 54 - HB2 LYS 37 OK 14 86 - 16 - 1228/3.0=2, 1217/3.0=2...(7) HA GLU 49 - HB3 LYS 37 OK 10 89 - 11 - 8122/3.0=2, 1217/3.0=2 HA GLU 49 - HB2 LYS 37 OK 10 88 - 11 - 8122/3.0=2, 1217/3.0=2 HA LYS 37 - HB2 LYS 51 poor 9 59 - 16 - ~8179=2, 6662/4.4=1...(5) HA LEU 17 - HB2 LYS 51 lone 5 53 - 10 - 6662/4.4=3, 6643/4.0=1 HA ARG 16 - HB2 LYS 51 lone 3 57 - 6 - 6662/4.4=1, 6643/4.0=1 HA GLU 49 - HB2 LYS 51 lone 3 47 - 7 - 1593/4.4=3, 6643/4.0=2 HA GLU 72 - HB2 LYS 51 lone 2 58 - 3 - Peak 1207 from cnoeabs.peaks (1.67, 1.66, 32.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 37 + HB3 LYS 37 OK 100 100 - 100 HB2 LYS 37 + HB2 LYS 37 OK 100 100 - 100 Reference assignment not found: HB2 LYS 37 - HB3 LYS 37 Peak 1208 from cnoeabs.peaks (1.66, 1.66, 32.01 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 37 + HB3 LYS 37 OK 100 100 - 100 HB2 LYS 37 + HB2 LYS 37 OK 100 100 - 100 HB2 LYS 51 - HB2 LYS 51 OK 29 29 - 100 Peak 1209 from cnoeabs.peaks (1.28, 1.66, 32.01 ppm; 3.42 A): 2 out of 21 assignments used, quality = 1.00: * HG2 LYS 37 + HB3 LYS 37 OK 100 100 - 100 - 3.0=100 HG2 LYS 37 + HB2 LYS 37 OK 100 100 - 100 - 3.0=100 HD3 LYS 51 - HB2 LYS 51 OK 30 36 - 84 - 3.9=69, ~1711=5, ~1722=5...(24) HD2 LYS 51 - HB2 LYS 51 OK 29 35 - 84 - 3.9=69, ~1711=5, ~1722=5...(24) QG2 VAL 78 - HB3 LYS 37 OK 26 100 - 26 - 6488/4.1=3, 1231/3.0=3...(12) QG2 VAL 78 - HB2 LYS 37 OK 26 100 - 26 - 6488/4.1=3, 1231/3.0=3...(12) HG2 LYS 21 - HB3 LYS 37 OK 25 63 - 41 - 1231/3.0=4, 1.8/1200=3...(21) HG2 LYS 21 - HB2 LYS 37 OK 25 62 - 41 - 1231/3.0=4, 1.8/1200=3...(21) QG2 THR 30 - HB2 LYS 37 OK 15 100 - 15 - 1231/3.0=2, 3.2/2462=2...(8) QG2 THR 30 - HB3 LYS 37 OK 15 100 - 15 - 1231/3.0=2, 3.2/2462=1...(8) QG2 VAL 78 - HB2 LYS 51 OK 10 59 - 18 - 8858/3.0=5, 8858/3.0=5...(6) HD3 LYS 51 - HB2 LYS 37 poor 10 73 - 14 - 1184/3.0=1, 6488/4.1=1...(4) HD3 LYS 51 - HB3 LYS 37 poor 10 73 - 13 - 1184/3.0=1, 6488/4.1=1...(4) HD2 LYS 51 - HB2 LYS 37 poor 9 70 - 13 - 1184/3.0=1, 6488/4.1=1...(4) HD2 LYS 51 - HB3 LYS 37 poor 9 71 - 13 - 1184/3.0=1, 6488/4.1=1...(4) HG2 LYS 37 - HB2 LYS 51 poor 6 59 - 11 - 1219=1, 1.8/1230=1 QG2 THR 70 - HB3 LYS 37 lone 6 90 - 6 - QG2 THR 70 - HB2 LYS 37 lone 6 90 - 6 - QG2 THR 30 - HB2 LYS 51 lone 4 59 - 7 - ~1676=2 HG2 LYS 21 - HB2 LYS 51 lone 2 30 - 7 - QG2 THR 70 - HB2 LYS 51 lone 1 48 - 1 - Peak 1210 from cnoeabs.peaks (1.36, 1.66, 32.01 ppm; 3.18 A): 2 out of 9 assignments used, quality = 1.00: * HG3 LYS 37 + HB3 LYS 37 OK 100 100 - 100 - 3.0=100 HG3 LYS 37 + HB2 LYS 37 OK 100 100 - 100 - 3.0=100 HB3 LEU 20 - HB2 LYS 37 OK 44 97 - 45 - 1221/3.0=6, 1185/3.0=5...(17) HB3 LEU 20 - HB3 LYS 37 OK 43 97 - 45 - 1221/3.0=6, 1185/3.0=5...(17) HB3 LEU 20 - HB2 LYS 51 OK 14 54 - 27 - 401/3.0=3, 401/3.0=3...(8) HG3 LYS 37 - HB2 LYS 51 poor 7 59 - 11 - 1230=1 QB ALA 48 - HB2 LYS 51 poor 7 44 - 15 - ~1581=5, ~1676=4...(5) QB ALA 48 - HB2 LYS 37 lone 6 84 - 7 - QB ALA 48 - HB3 LYS 37 lone 6 85 - 7 - Peak 1211 from cnoeabs.peaks (1.59, 1.66, 32.01 ppm; 2.75 A): 4 out of 15 assignments used, quality = 0.98: HD2 LYS 37 + HB2 LYS 37 OK 72 100 - 72 - 3.5=47, 1241/1.8=8...(22) * HD2 LYS 37 + HB3 LYS 37 OK 72 100 - 72 - 3.5=47, 1241/1.8=8...(21) HD3 LYS 37 + HB3 LYS 37 OK 53 76 - 70 - 3.5=47, 1.8/1241=8...(20) HD3 LYS 37 + HB2 LYS 37 OK 53 75 - 71 - 3.5=47, 1.8/1241=8...(21) HG3 LYS 21 - HB3 LYS 37 OK 23 100 - 24 - 1222/3.0=3, 1233/3.0=3...(12) HG3 LYS 21 - HB2 LYS 37 OK 23 100 - 24 - 1222/3.0=3, 1233/3.0=3...(12) HB3 LEU 35 - HB3 LYS 37 OK 16 99 - 16 - 6490/4.1=3, 6474/4.0=3...(5) HB3 LEU 35 - HB2 LYS 37 OK 15 99 - 16 - 6490/4.1=3, 6474/4.0=3...(5) HB3 LEU 29 - HB2 LYS 37 lone 8 99 - 8 - 1222/3.0=1, 6490/4.1=1 HB3 LEU 29 - HB3 LYS 37 lone 7 99 - 7 - 1222/3.0=1, 6490/4.1=1 HD2 LYS 37 - HB2 LYS 51 lone 4 59 - 7 - HG3 LYS 21 - HB2 LYS 51 lone 3 58 - 5 - HD3 LYS 37 - HB2 LYS 51 lone 2 38 - 6 - HB3 LEU 35 - HB2 LYS 51 lone 1 57 - 2 - HB3 LEU 29 - HB2 LYS 51 lone 1 57 - 2 - Peak 1212 from cnoeabs.peaks (1.61, 1.66, 32.01 ppm; 2.75 A): 4 out of 44 assignments used, quality = 0.98: HD3 LYS 37 + HB2 LYS 37 OK 71 100 - 71 - 3.5=47, 1252/1.8=8...(21) * HD3 LYS 37 + HB3 LYS 37 OK 71 100 - 71 - 3.5=47, 1.8/1241=8...(20) HD2 LYS 37 + HB3 LYS 37 OK 53 76 - 70 - 3.5=47, 1.8/1252=8...(21) HD2 LYS 37 + HB2 LYS 37 OK 53 75 - 70 - 3.5=47, 1.8/1252=8...(22) HG LEU 20 - HB2 LYS 37 OK 27 97 - 28 - 1310/4.1=3, 3.0/1199=3...(16) HG LEU 20 - HB3 LYS 37 OK 26 97 - 27 - 1310/4.1=3, 3.0/1199=3...(16) HG12 ILE 38 - HB2 LYS 37 OK 23 98 - 23 - 1310/4.1=5, 2.1/8987=4...(12) HG12 ILE 38 - HB3 LYS 37 OK 22 99 - 22 - 1310/4.1=5, 2.1/8987=4...(12) HD3 LYS 21 - HB3 LYS 37 OK 21 90 - 24 - 1223/3.0=2, 1234/3.0=2...(7) HD2 LYS 21 - HB3 LYS 37 OK 21 90 - 24 - 1223/3.0=2, 1234/3.0=2...(7) HD2 LYS 21 - HB2 LYS 37 OK 21 90 - 24 - 1223/3.0=2, 1234/3.0=2...(7) HD3 LYS 21 - HB2 LYS 37 OK 21 90 - 24 - 1223/3.0=2, 1234/3.0=2...(7) HG3 LYS 21 - HB3 LYS 37 OK 17 85 - 20 - 481/3.0=2, 1233/3.0=2...(9) HG3 LYS 21 - HB2 LYS 37 OK 17 84 - 20 - 481/3.0=2, 1233/3.0=2...(9) HG12 ILE 38 - HB2 LYS 51 OK 11 56 - 20 - ~8187=2, 1679/1.8=2...(9) HG LEU 20 - HB2 LYS 51 OK 11 54 - 20 - 1679/1.8=2, 404/4.4=1...(6) HB3 LEU 35 - HB3 LYS 37 poor 7 60 - 12 - 6490/4.1=3, 6474/4.0=2 HB3 LEU 35 - HB2 LYS 37 poor 7 60 - 12 - 6490/4.1=3, 6474/4.0=2 HB2 LYS 51 - HB2 LYS 37 lone 5 73 - 7 - HB3 LEU 29 - HB2 LYS 37 lone 5 88 - 6 - HB3 LEU 29 - HB3 LYS 37 lone 5 89 - 5 - HB3 MET 76 - HB2 LYS 51 lone 4 47 - 9 - 1666/3.0=2, 1668/1.8=2 HD3 LYS 37 - HB2 LYS 51 lone 4 59 - 7 - HB2 LYS 51 - HB3 LYS 37 lone 4 73 - 6 - HG LEU 62 - HB2 LYS 37 lone 3 82 - 4 - HG LEU 62 - HB3 LYS 37 lone 3 83 - 4 - HB3 MET 76 - HB3 LYS 37 lone 3 89 - 3 - 4.4/7083=1 HD3 LYS 21 - HB2 LYS 51 lone 3 48 - 6 - HD2 LYS 21 - HB2 LYS 51 lone 3 48 - 6 - HB3 MET 76 - HB2 LYS 37 lone 3 88 - 3 - 4.4/7083=1 HG2 ARG 66 - HB3 LYS 37 lone 2 90 - 2 - HG2 ARG 66 - HB2 LYS 37 lone 2 90 - 2 - HD2 LYS 37 - HB2 LYS 51 lone 2 38 - 6 - HG2 ARG 66 - HB2 LYS 51 lone 2 48 - 5 - HG3 ARG 66 - HB3 LYS 37 lone 2 87 - 2 - HG3 ARG 66 - HB2 LYS 37 lone 2 86 - 2 - HG3 ARG 66 - HB2 LYS 51 lone 2 45 - 5 - HG3 LYS 21 - HB2 LYS 51 lone 2 44 - 4 - HG3 ARG 31 - HB2 LYS 37 lone 1 98 - 1 - HG3 ARG 31 - HB3 LYS 37 lone 1 98 - 1 - HG LEU 62 - HB2 LYS 51 lone 1 42 - 2 - HB3 LEU 29 - HB2 LYS 51 lone 1 47 - 2 - HG3 ARG 31 - HB2 LYS 51 lone 1 55 - 1 - HB3 LEU 35 - HB2 LYS 51 lone 0 29 - 2 - Peak 1215 from cnoeabs.peaks (6.76, 1.66, 32.01 ppm; 3.96 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 38 + HB3 LYS 37 OK 96 100 - 96 - 4.1=88, 6478/4.0=27...(11) H ILE 38 + HB2 LYS 37 OK 96 100 - 96 - 4.1=88, 6478/4.0=27...(11) H ILE 38 - HB2 LYS 51 OK 12 59 - 21 - 6496/3.0=3, 6496/3.0=3...(7) Peak 1216 from cnoeabs.peaks (7.19, 1.28, 24.78 ppm; 5.00 A): 1 out of 3 assignments used, quality = 0.99: * H LYS 37 + HG2 LYS 37 OK 99 100 - 99 - 5.0=99 H ALA 61 - HG2 LYS 37 OK 42 87 - 48 - 1227/1.8=11, 4.7/7839=8...(12) QD TYR 60 - HG2 LYS 37 OK 26 85 - 30 - 1227/1.8=6, 1180/4.0=4...(10) Peak 1217 from cnoeabs.peaks (3.94, 1.28, 24.78 ppm; 4.18 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 37 + HG2 LYS 37 OK 100 100 - 100 - 4.0=100 HA LEU 17 - HG2 LYS 37 OK 28 96 - 29 - 1228/1.8=5, 1184=4...(8) HA GLU 72 - HG2 LYS 37 OK 21 100 - 21 - 1228/1.8=4, 3.0/8714=3...(9) HA CYS 54 - HG2 LYS 37 OK 20 87 - 23 - 1228/1.8=4, 1796/3.9=2...(10) HA ARG 16 - HG2 LYS 37 OK 18 99 - 18 - 1228/1.8=3, 1261/3.9=2...(7) HA GLU 49 - HG2 LYS 37 OK 16 89 - 18 - 8122/1.8=4, 2.9/8947=2...(9) Peak 1218 from cnoeabs.peaks (1.67, 1.28, 24.78 ppm; 3.51 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LYS 37 + HG2 LYS 37 OK 100 100 - 100 - 3.0=100 HB3 LYS 37 + HG2 LYS 37 OK 100 100 - 100 - 3.0=100 QB ALA 77 - HG2 LYS 37 OK 34 100 - 35 - 8810/1.8=8, 8809=7...(14) HG12 ILE 22 - HG2 LYS 37 OK 12 99 - 12 - 1229/1.8=1, 4.6/6205=1 HD2 LYS 84 - HG2 LYS 37 OK 11 100 - 10 - 1229/1.8=1 HD3 LYS 84 - HG2 LYS 37 OK 11 100 - 10 - 1229/1.8=1 HD3 LYS 26 - HG2 LYS 37 OK 10 100 - 10 - 1229/1.8=1 HD2 LYS 26 - HG2 LYS 37 OK 10 100 - 10 - 1229/1.8=1 HB2 LYS 26 - HG2 LYS 37 lone 4 81 - 5 - HG3 ARG 63 - HG2 LYS 37 lone 2 63 - 3 - Peak 1219 from cnoeabs.peaks (1.66, 1.28, 24.78 ppm; 3.36 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LYS 37 + HG2 LYS 37 OK 100 100 - 100 - 3.0=100 HB2 LYS 37 + HG2 LYS 37 OK 100 100 - 100 - 3.0=100 QB ALA 77 - HG2 LYS 37 OK 32 100 - 32 - 8810/1.8=7, 8809=6...(12) HG12 ILE 22 - HG2 LYS 37 OK 11 100 - 11 - 1229/1.8=1, 4.6/6205=1 HD2 LYS 84 - HG2 LYS 37 lone 10 100 - 10 - 1229/1.8=1 HD3 LYS 84 - HG2 LYS 37 lone 10 100 - 10 - 1229/1.8=1 HD3 LYS 26 - HG2 LYS 37 lone 10 100 - 9 - 1229/1.8=1 HD2 LYS 26 - HG2 LYS 37 lone 10 100 - 9 - 1229/1.8=1 HB2 LYS 51 - HG2 LYS 37 poor 7 60 - 11 - 1230/1.8=1 HB2 LYS 26 - HG2 LYS 37 lone 4 73 - 5 - Peak 1220 from cnoeabs.peaks (1.28, 1.28, 24.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 37 + HG2 LYS 37 OK 100 100 - 100 Peak 1221 from cnoeabs.peaks (1.36, 1.28, 24.78 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 37 + HG2 LYS 37 OK 100 100 - 100 - 1.8=100 HB3 LEU 20 - HG2 LYS 37 OK 25 97 - 26 - ~390=3, 1254/3.0=2...(12) QB ALA 48 - HG2 LYS 37 lone 4 85 - 4 - Peak 1222 from cnoeabs.peaks (1.59, 1.28, 24.78 ppm; 3.38 A): 3 out of 5 assignments used, quality = 1.00: * HD2 LYS 37 + HG2 LYS 37 OK 100 100 - 100 - 3.0=100 HD3 LYS 37 + HG2 LYS 37 OK 76 76 - 100 - 3.0=100 HG3 LYS 21 + HG2 LYS 37 OK 51 100 - 52 - 1233/1.8=7, 481=4...(26) HB3 LEU 35 - HG2 LYS 37 OK 23 99 - 23 - 1233/1.8=3, 6474/5.0=3...(9) HB3 LEU 29 - HG2 LYS 37 OK 19 99 - 19 - 3.1/7644=4, 1233/1.8=2...(5) Peak 1223 from cnoeabs.peaks (1.61, 1.28, 24.78 ppm; 3.38 A): 4 out of 15 assignments used, quality = 1.00: * HD3 LYS 37 + HG2 LYS 37 OK 100 100 - 100 - 3.0=100 HD2 LYS 37 + HG2 LYS 37 OK 76 76 - 100 - 3.0=100 HD3 LYS 21 + HG2 LYS 37 OK 47 90 - 52 - 1234/1.8=4, 3.0/1225=3...(27) HD2 LYS 21 + HG2 LYS 37 OK 47 90 - 52 - 1234/1.8=4, 3.0/1225=3...(27) HG LEU 20 - HG2 LYS 37 OK 42 97 - 44 - 3.0/1221=7, ~423=5...(19) HG3 LYS 21 - HG2 LYS 37 OK 40 85 - 47 - 481=4, 1233/1.8=4...(26) HG12 ILE 38 - HG2 LYS 37 OK 34 99 - 35 - 2.1/7899=5, 3.8/7878=4...(12) HB3 LEU 29 - HG2 LYS 37 OK 14 89 - 16 - 3.1/7644=4, 4.6/6362=2...(4) HB3 LEU 35 - HG2 LYS 37 OK 11 60 - 18 - 3.1/7785=2, 6474/5.0=2...(6) HG LEU 62 - HG2 LYS 37 poor 9 83 - 11 - 5.2/7839=3, ~7862=1 HB2 LYS 51 - HG2 LYS 37 poor 8 73 - 11 - HB3 MET 76 - HG2 LYS 37 lone 7 89 - 7 - 4.4/8798=3 HG2 ARG 66 - HG2 LYS 37 lone 5 90 - 6 - HG3 ARG 66 - HG2 LYS 37 lone 5 87 - 5 - HG3 ARG 31 - HG2 LYS 37 lone 4 98 - 4 - Peak 1224 from cnoeabs.peaks (2.84, 1.28, 24.78 ppm; 4.69 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 37 + HG2 LYS 37 OK 100 100 - 100 - 3.9=100 HG3 MET 42 - HG2 LYS 37 OK 31 68 - 45 - 1235/1.8=7, 3.3/8018=7...(12) HB3 ASP 18 - HG2 LYS 37 OK 13 83 - 15 - 1235/1.8=4, 1257/3.0=2...(6) Peak 1225 from cnoeabs.peaks (2.90, 1.28, 24.78 ppm; 4.72 A): 2 out of 8 assignments used, quality = 1.00: * HE3 LYS 37 + HG2 LYS 37 OK 100 100 - 100 - 3.9=100 HE2 LYS 21 + HG2 LYS 37 OK 58 98 - 60 - 1236/1.8=9, 3.6/1222=7...(21) HE2 LYS 80 - HG2 LYS 37 OK 38 100 - 38 - 1236/1.8=6, ~1236=4...(15) HE3 LYS 80 - HG2 LYS 37 OK 35 93 - 38 - 1236/1.8=5, ~1236=4...(15) HB2 CYS 54 - HG2 LYS 37 OK 23 99 - 24 - 3.0/1217=4, 1236/1.8=3...(10) HB2 HIS 68 - HG2 LYS 37 OK 17 95 - 17 - 4.6/8629=2, 1.8/8593=2...(6) HB3 HIS 68 - HG2 LYS 37 OK 17 93 - 17 - 4.6/8629=2, 1.8/8593=2...(6) HB3 ASP 73 - HG2 LYS 37 OK 16 97 - 16 - 8738/5.0=2, 4.0/8947=2...(4) Peak 1227 from cnoeabs.peaks (7.19, 1.36, 24.78 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.98: * H LYS 37 + HG3 LYS 37 OK 98 100 - 98 - 5.0=89, 1216/1.8=22...(17) H ALA 61 - HG3 LYS 37 OK 42 87 - 49 - 1216/1.8=9, 4.7/7845=8...(16) QD TYR 60 - HG3 LYS 37 OK 24 85 - 29 - 1216/1.8=6, 1180/4.0=4...(11) Peak 1228 from cnoeabs.peaks (3.94, 1.36, 24.78 ppm; 4.28 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 37 + HG3 LYS 37 OK 100 100 - 100 - 4.0=100 HA LEU 17 - HG3 LYS 37 OK 30 96 - 32 - 1217/1.8=5, 1185=4...(10) HA CYS 54 - HG3 LYS 37 OK 22 87 - 25 - 1217/1.8=4, 1800/8338=3...(11) HA GLU 72 - HG3 LYS 37 OK 20 100 - 20 - 1217/1.8=4, ~8714=2...(8) HA GLU 49 - HG3 LYS 37 OK 19 89 - 21 - 8122=4, 1217/1.8=3...(11) HA ARG 16 - HG3 LYS 37 OK 18 99 - 18 - 1217/1.8=3, 1261/3.9=2...(7) Peak 1229 from cnoeabs.peaks (1.67, 1.36, 24.78 ppm; 3.21 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LYS 37 + HG3 LYS 37 OK 100 100 - 100 - 3.0=100 HB3 LYS 37 + HG3 LYS 37 OK 100 100 - 100 - 3.0=100 QB ALA 77 - HG3 LYS 37 OK 24 100 - 24 - 8810=6, 8809/1.8=5...(10) HD2 LYS 84 - HG3 LYS 37 lone 9 100 - 8 - 1218/1.8=1 HD3 LYS 84 - HG3 LYS 37 lone 8 100 - 8 - 1218/1.8=1 HD3 LYS 26 - HG3 LYS 37 lone 8 100 - 8 - 1218/1.8=1 HD2 LYS 26 - HG3 LYS 37 lone 8 100 - 8 - 1218/1.8=1 HG12 ILE 22 - HG3 LYS 37 lone 8 99 - 8 - 1218/1.8=1 HB2 LYS 26 - HG3 LYS 37 lone 3 81 - 4 - HG3 ARG 63 - HG3 LYS 37 lone 1 63 - 2 - Peak 1230 from cnoeabs.peaks (1.66, 1.36, 24.78 ppm; 3.12 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LYS 37 + HG3 LYS 37 OK 100 100 - 100 - 3.0=100 HB2 LYS 37 + HG3 LYS 37 OK 100 100 - 100 - 3.0=100 QB ALA 77 - HG3 LYS 37 OK 22 100 - 23 - 8810=6, 8809/1.8=5...(10) HD3 LYS 84 - HG3 LYS 37 lone 8 100 - 8 - 1218/1.8=1 HD2 LYS 84 - HG3 LYS 37 lone 8 100 - 8 - 1218/1.8=1 HD3 LYS 26 - HG3 LYS 37 lone 8 100 - 8 - 1218/1.8=1 HD2 LYS 26 - HG3 LYS 37 lone 8 100 - 8 - 1218/1.8=1 HG12 ILE 22 - HG3 LYS 37 lone 7 100 - 7 - 1218/1.8=1 HB2 LYS 51 - HG3 LYS 37 poor 7 60 - 11 - 1210=1 HB2 LYS 26 - HG3 LYS 37 lone 3 73 - 4 - Peak 1231 from cnoeabs.peaks (1.28, 1.36, 24.78 ppm; 2.49 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 37 + HG3 LYS 37 OK 100 100 - 100 - 1.8=100 HG2 LYS 21 - HG3 LYS 37 OK 18 63 - 29 - 1.8/1233=3, ~1222=2...(13) QG2 VAL 78 - HG3 LYS 37 OK 11 100 - 11 - ~2603=1 QG2 THR 30 - HG3 LYS 37 lone 7 100 - 7 - HD3 LYS 51 - HG3 LYS 37 lone 5 73 - 7 - HD2 LYS 51 - HG3 LYS 37 lone 5 71 - 6 - QG2 THR 70 - HG3 LYS 37 lone 3 90 - 3 - Peak 1232 from cnoeabs.peaks (1.36, 1.36, 24.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 37 + HG3 LYS 37 OK 100 100 - 100 Peak 1233 from cnoeabs.peaks (1.59, 1.36, 24.78 ppm; 3.38 A): 3 out of 5 assignments used, quality = 1.00: * HD2 LYS 37 + HG3 LYS 37 OK 100 100 - 100 - 3.0=100 HD3 LYS 37 + HG3 LYS 37 OK 76 76 - 100 - 3.0=100 HG3 LYS 21 + HG3 LYS 37 OK 49 100 - 50 - 1222/1.8=7, 1.8/1231=6...(23) HB3 LEU 35 - HG3 LYS 37 OK 23 99 - 23 - 1222/1.8=3, 6474/5.0=3...(11) HB3 LEU 29 - HG3 LYS 37 OK 15 99 - 15 - 1222/1.8=3, ~7644=2...(4) Peak 1234 from cnoeabs.peaks (1.61, 1.36, 24.78 ppm; 3.38 A): 5 out of 15 assignments used, quality = 1.00: * HD3 LYS 37 + HG3 LYS 37 OK 100 100 - 100 - 3.0=100 HD2 LYS 37 + HG3 LYS 37 OK 76 76 - 100 - 3.0=100 HG LEU 20 + HG3 LYS 37 OK 50 97 - 51 - 2.1/423=8, 3.0/390=7...(23) HD2 LYS 21 + HG3 LYS 37 OK 46 90 - 51 - 3.0/1231=4, 3.0/1236=4...(26) HD3 LYS 21 + HG3 LYS 37 OK 46 90 - 51 - 3.0/1231=4, 3.0/1236=4...(26) HG3 LYS 21 - HG3 LYS 37 OK 39 85 - 46 - 1.8/1231=6, 481/1.8=5...(24) HG12 ILE 38 - HG3 LYS 37 OK 33 99 - 33 - 4.6/7853=7, ~7899=3...(12) HB3 LEU 35 - HG3 LYS 37 OK 11 60 - 18 - 6474/5.0=2, ~7785=2...(6) HB3 LEU 29 - HG3 LYS 37 OK 10 89 - 12 - ~7644=2, 1222/1.8=1, ~873=1 HG LEU 62 - HG3 LYS 37 poor 10 83 - 12 - 5.2/7845=3, 2.1/7862=2 HB2 LYS 51 - HG3 LYS 37 poor 9 73 - 12 - HG2 ARG 66 - HG3 LYS 37 lone 5 90 - 5 - HG3 ARG 66 - HG3 LYS 37 lone 4 87 - 5 - HB3 MET 76 - HG3 LYS 37 lone 4 89 - 4 - HG3 ARG 31 - HG3 LYS 37 lone 3 98 - 3 - Peak 1235 from cnoeabs.peaks (2.84, 1.36, 24.78 ppm; 4.90 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 37 + HG3 LYS 37 OK 100 100 - 100 - 3.9=100 HG3 MET 42 - HG3 LYS 37 OK 27 68 - 40 - 1224/1.8=9, 4.9/7852=5...(12) HB3 ASP 18 - HG3 LYS 37 OK 14 83 - 17 - 1224/1.8=4, 1257/3.0=2...(7) Peak 1236 from cnoeabs.peaks (2.90, 1.36, 24.78 ppm; 4.33 A): 2 out of 8 assignments used, quality = 1.00: * HE3 LYS 37 + HG3 LYS 37 OK 100 100 - 100 - 3.9=100 HE2 LYS 21 + HG3 LYS 37 OK 55 98 - 57 - 3.6/1233=6, 1225/1.8=6...(21) HE2 LYS 80 - HG3 LYS 37 OK 35 100 - 35 - 1276=5, 1225/1.8=4...(14) HE3 LYS 80 - HG3 LYS 37 OK 33 93 - 35 - 1276=5, 1.8/1276=5...(14) HB2 CYS 54 - HG3 LYS 37 OK 20 99 - 20 - 3.0/1228=3, 1225/1.8=3...(7) HB3 ASP 73 - HG3 LYS 37 OK 13 97 - 13 - 8733/8338=3, 8738/5.0=2...(4) HB2 HIS 68 - HG3 LYS 37 lone 9 95 - 9 - 8593/1.8=2, ~8593=2, ~1225=1 HB3 HIS 68 - HG3 LYS 37 lone 9 93 - 9 - 8593/1.8=2, ~8593=2, ~1225=1 Peak 1238 from cnoeabs.peaks (7.19, 1.59, 28.90 ppm; 5.99 A): 3 out of 6 assignments used, quality = 1.00: * H LYS 37 + HD2 LYS 37 OK 100 100 - 100 - 5.7=100 H LYS 37 + HD3 LYS 37 OK 76 76 - 100 - 5.7=100 H ALA 61 + HD2 LYS 37 OK 47 87 - 54 - 1227/3.0=12, 1216/3.0=11...(14) H ALA 61 - HD3 LYS 37 OK 31 59 - 51 - 1227/3.0=12, 1216/3.0=11...(13) QD TYR 60 - HD2 LYS 37 OK 30 85 - 35 - 1216/3.0=7, 1227/3.0=7...(8) QD TYR 60 - HD3 LYS 37 OK 20 58 - 35 - 1216/3.0=7, 1227/3.0=7...(9) Peak 1239 from cnoeabs.peaks (3.94, 1.59, 28.90 ppm; 4.61 A): 2 out of 12 assignments used, quality = 0.99: * HA LYS 37 + HD2 LYS 37 OK 98 100 - 98 - 4.8=86, 1185/3.0=16...(25) HA LYS 37 + HD3 LYS 37 OK 74 76 - 98 - 4.8=86, 1185/3.0=16...(26) HA LEU 17 - HD2 LYS 37 OK 33 96 - 35 - 1228/3.0=5, 1217/3.0=5...(11) HA CYS 54 - HD2 LYS 37 OK 23 87 - 27 - 1228/3.0=4, 1217/3.0=4...(13) HA LEU 17 - HD3 LYS 37 OK 22 68 - 33 - 1228/3.0=5, 1217/3.0=5...(10) HA GLU 72 - HD2 LYS 37 OK 20 100 - 20 - 1217/3.0=4, 1228/3.0=3...(8) HA ARG 16 - HD2 LYS 37 OK 17 99 - 17 - 1217/3.0=3, 1228/3.0=3...(6) HA GLU 49 - HD2 LYS 37 OK 16 89 - 18 - 8122/3.0=4, 1217/3.0=3...(7) HA CYS 54 - HD3 LYS 37 OK 15 59 - 26 - 1228/3.0=4, 1217/3.0=4...(12) HA GLU 72 - HD3 LYS 37 OK 15 75 - 20 - 1217/3.0=4, 1228/3.0=3...(7) HA ARG 16 - HD3 LYS 37 OK 13 74 - 18 - 1217/3.0=3, 1228/3.0=3...(6) HA GLU 49 - HD3 LYS 37 OK 11 61 - 18 - 8122/3.0=4, 1217/3.0=3...(7) Peak 1240 from cnoeabs.peaks (1.67, 1.59, 28.90 ppm; 4.10 A): 4 out of 20 assignments used, quality = 1.00: * HB2 LYS 37 + HD2 LYS 37 OK 100 100 - 100 - 3.5=100 HB3 LYS 37 + HD2 LYS 37 OK 100 100 - 100 - 3.5=100 HB2 LYS 37 + HD3 LYS 37 OK 76 76 - 100 - 3.5=100 HB3 LYS 37 + HD3 LYS 37 OK 75 75 - 100 - 3.5=100 QB ALA 77 - HD2 LYS 37 OK 29 100 - 29 - 8810/3.0=9, 8809/3.0=8...(8) QB ALA 77 - HD3 LYS 37 OK 21 76 - 28 - 8810/3.0=9, 8809/3.0=8...(8) HD3 LYS 26 - HD2 LYS 37 OK 14 100 - 13 - 1218/3.0=1, 1263/3.0=1 HD2 LYS 26 - HD2 LYS 37 OK 14 100 - 13 - 1218/3.0=1, 1263/3.0=1 HD2 LYS 84 - HD2 LYS 37 OK 13 100 - 13 - 1218/3.0=1, 1263/3.0=1 HD3 LYS 84 - HD2 LYS 37 OK 13 100 - 13 - 1218/3.0=1, 1263/3.0=1 HG12 ILE 22 - HD2 LYS 37 OK 12 99 - 12 - 4.6/6206=2, ~7488=2...(5) HD2 LYS 26 - HD3 LYS 37 OK 10 76 - 13 - 1218/3.0=1, 1263/3.0=1 HD3 LYS 26 - HD3 LYS 37 OK 10 76 - 13 - 1218/3.0=1, 1263/3.0=1 HD2 LYS 84 - HD3 LYS 37 OK 10 75 - 13 - 1218/3.0=1, 1263/3.0=1 HD3 LYS 84 - HD3 LYS 37 OK 10 75 - 13 - 1218/3.0=1, 1263/3.0=1 HG12 ILE 22 - HD3 LYS 37 poor 9 73 - 12 - ~7488=2, 4.6/6206=2...(5) HB2 LYS 26 - HD2 LYS 37 lone 5 81 - 6 - ~8985=1 HB2 LYS 26 - HD3 LYS 37 lone 4 54 - 6 - HG3 ARG 63 - HD2 LYS 37 lone 2 63 - 3 - HG3 ARG 63 - HD3 LYS 37 lone 1 40 - 3 - Peak 1241 from cnoeabs.peaks (1.66, 1.59, 28.90 ppm; 2.41 A): 4 out of 20 assignments used, quality = 0.93: * HB3 LYS 37 + HD2 LYS 37 OK 56 100 - 56 - 3.5=31, 1.8/1200=5...(20) HB2 LYS 37 + HD2 LYS 37 OK 56 100 - 56 - 3.5=31, 1.8/1200=5...(19) HB3 LYS 37 + HD3 LYS 37 OK 42 76 - 56 - 3.5=31, 1200/1.8=5...(20) HB2 LYS 37 + HD3 LYS 37 OK 42 75 - 55 - 3.5=31, 1200/1.8=5...(19) QB ALA 77 - HD2 LYS 37 lone 9 100 - 9 - 8810/3.0=3, 8809/3.0=2 QB ALA 77 - HD3 LYS 37 lone 6 75 - 8 - 8810/3.0=3, 8809/3.0=2 HD2 LYS 84 - HD2 LYS 37 lone 4 100 - 4 - HD3 LYS 84 - HD2 LYS 37 lone 4 100 - 4 - HD3 LYS 26 - HD2 LYS 37 lone 4 100 - 4 - HD2 LYS 26 - HD2 LYS 37 lone 4 100 - 4 - HG12 ILE 22 - HD2 LYS 37 lone 3 100 - 3 - HD3 LYS 26 - HD3 LYS 37 lone 3 76 - 4 - HD2 LYS 26 - HD3 LYS 37 lone 3 75 - 4 - HD2 LYS 84 - HD3 LYS 37 lone 3 76 - 4 - HD3 LYS 84 - HD3 LYS 37 lone 3 76 - 4 - HB2 LYS 51 - HD2 LYS 37 lone 3 60 - 4 - HG12 ILE 22 - HD3 LYS 37 lone 2 75 - 3 - HB2 LYS 26 - HD2 LYS 37 lone 1 73 - 2 - HB2 LYS 51 - HD3 LYS 37 lone 1 38 - 3 - HB2 LYS 26 - HD3 LYS 37 lone 1 48 - 2 - Peak 1242 from cnoeabs.peaks (1.28, 1.59, 28.90 ppm; 3.90 A): 3 out of 14 assignments used, quality = 1.00: * HG2 LYS 37 + HD2 LYS 37 OK 100 100 - 100 - 3.0=100 HG2 LYS 37 + HD3 LYS 37 OK 76 76 - 100 - 3.0=100 HG2 LYS 21 + HD2 LYS 37 OK 45 63 - 72 - 2.9/460=6, 2.9/448=6...(42) HG2 LYS 21 - HD3 LYS 37 OK 27 40 - 67 - 1231/3.0=5, 471/1.8=5...(37) QG2 VAL 78 - HD2 LYS 37 OK 24 100 - 24 - 1231/3.0=3, 1264/3.0=3...(11) QG2 THR 30 - HD2 LYS 37 OK 20 100 - 20 - 4.0/6356=2, 1264/3.0=2...(11) QG2 VAL 78 - HD3 LYS 37 OK 19 76 - 25 - 1231/3.0=3, 1264/3.0=3...(11) QG2 THR 30 - HD3 LYS 37 OK 15 75 - 20 - 1264/3.0=2, 7666/3.0=2...(11) HD3 LYS 51 - HD2 LYS 37 OK 12 73 - 17 - 1231/3.0=1, 1264/3.0=1 HD2 LYS 51 - HD2 LYS 37 OK 12 71 - 16 - 1231/3.0=1, 1264/3.0=1 QG2 THR 70 - HD2 LYS 37 lone 9 90 - 9 - HD3 LYS 51 - HD3 LYS 37 poor 6 48 - 13 - 1231/3.0=1, 1264/3.0=1 HD2 LYS 51 - HD3 LYS 37 poor 6 46 - 13 - 1231/3.0=1, 1264/3.0=1 QG2 THR 70 - HD3 LYS 37 lone 6 63 - 9 - Peak 1243 from cnoeabs.peaks (1.36, 1.59, 28.90 ppm; 3.55 A): 3 out of 6 assignments used, quality = 1.00: * HG3 LYS 37 + HD2 LYS 37 OK 100 100 - 100 - 3.0=100 HG3 LYS 37 + HD3 LYS 37 OK 76 76 - 100 - 3.0=100 HB3 LEU 20 + HD2 LYS 37 OK 55 97 - 57 - 1221/3.0=7, 1265/3.0=7...(24) HB3 LEU 20 - HD3 LYS 37 OK 37 71 - 53 - 1221/3.0=7, 1265/3.0=7...(23) QB ALA 48 - HD2 LYS 37 lone 8 85 - 9 - 1221/3.0=1, 1265/3.0=1 QB ALA 48 - HD3 LYS 37 lone 4 58 - 7 - 1221/3.0=1, 1265/3.0=1 Peak 1244 from cnoeabs.peaks (1.59, 1.59, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 37 + HD2 LYS 37 OK 100 100 - 100 HD3 LYS 37 + HD3 LYS 37 OK 50 50 - 100 Peak 1245 from cnoeabs.peaks (1.61, 1.59, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 0.94: HD3 LYS 37 + HD3 LYS 37 OK 76 76 - 100 HD2 LYS 37 + HD2 LYS 37 OK 76 76 - 100 Reference assignment not found: HD3 LYS 37 - HD2 LYS 37 Peak 1246 from cnoeabs.peaks (2.84, 1.59, 28.90 ppm; 3.97 A): 2 out of 6 assignments used, quality = 1.00: * HE2 LYS 37 + HD2 LYS 37 OK 100 100 - 100 - 3.0=100 HE2 LYS 37 + HD3 LYS 37 OK 76 76 - 100 - 3.0=100 HG3 MET 42 - HD2 LYS 37 OK 17 68 - 25 - 1224/3.0=5, 1235/3.0=4...(12) HB3 ASP 18 - HD2 LYS 37 OK 11 83 - 13 - 1235/3.0=2, 1224/3.0=2...(7) HG3 MET 42 - HD3 LYS 37 OK 11 44 - 24 - 1224/3.0=5, 1235/3.0=4...(12) HB3 ASP 18 - HD3 LYS 37 poor 7 56 - 12 - 1235/3.0=2, 1224/3.0=2...(6) Peak 1247 from cnoeabs.peaks (2.90, 1.59, 28.90 ppm; 3.66 A): 3 out of 16 assignments used, quality = 1.00: * HE3 LYS 37 + HD2 LYS 37 OK 100 100 - 100 - 3.0=100 HE3 LYS 37 + HD3 LYS 37 OK 76 76 - 100 - 3.0=100 HE2 LYS 21 + HD2 LYS 37 OK 53 98 - 54 - 1.8/526=6, 1269/3.0=6...(25) HE2 LYS 21 - HD3 LYS 37 OK 35 72 - 50 - 1269/3.0=6, 1.8/526=5...(22) HE2 LYS 80 - HD2 LYS 37 OK 29 100 - 29 - 1279/3.0=3, 1236/3.0=3...(12) HE3 LYS 80 - HD2 LYS 37 OK 27 93 - 28 - 1269/3.0=3, 1236/3.0=3...(12) HE2 LYS 80 - HD3 LYS 37 OK 21 76 - 27 - 1279/3.0=3, 1236/3.0=3...(13) HE3 LYS 80 - HD3 LYS 37 OK 18 66 - 27 - 1269/3.0=3, 1236/3.0=3...(13) HB2 CYS 54 - HD2 LYS 37 OK 15 99 - 15 - 1236/3.0=2, 1225/3.0=1...(10) HB2 CYS 54 - HD3 LYS 37 OK 11 73 - 14 - 1236/3.0=2, 1225/3.0=1...(9) HB3 ASP 73 - HD2 LYS 37 lone 7 97 - 7 - 1236/3.0=1, 1225/3.0=1 HB2 HIS 68 - HD2 LYS 37 lone 6 95 - 7 - 8593/3.0=1 HB3 HIS 68 - HD2 LYS 37 lone 6 93 - 7 - 8593/3.0=1 HB2 HIS 68 - HD3 LYS 37 lone 5 67 - 7 - 8593/3.0=1 HB3 ASP 73 - HD3 LYS 37 lone 4 71 - 6 - 1236/3.0=1, 1225/3.0=1 HB3 HIS 68 - HD3 LYS 37 lone 4 66 - 7 - 8593/3.0=1 Peak 1249 from cnoeabs.peaks (7.19, 1.61, 28.90 ppm; 5.76 A): 3 out of 6 assignments used, quality = 1.00: * H LYS 37 + HD3 LYS 37 OK 100 100 - 100 - 5.7=100 H LYS 37 + HD2 LYS 37 OK 76 76 - 100 - 5.7=100 H ALA 61 + HD3 LYS 37 OK 47 87 - 54 - 1227/3.0=11, 1216/3.0=10...(14) H ALA 61 - HD2 LYS 37 OK 31 59 - 52 - 1227/3.0=11, 1216/3.0=10...(14) QD TYR 60 - HD3 LYS 37 OK 30 85 - 35 - 1216/3.0=6, 1227/3.0=6...(9) QD TYR 60 - HD2 LYS 37 OK 19 58 - 32 - 1216/3.0=6, 1227/3.0=6...(8) Peak 1250 from cnoeabs.peaks (3.94, 1.61, 28.90 ppm; 4.47 A): 2 out of 12 assignments used, quality = 0.99: * HA LYS 37 + HD3 LYS 37 OK 97 100 - 97 - 4.8=78, 1185/3.0=15...(26) HA LYS 37 + HD2 LYS 37 OK 73 76 - 96 - 4.8=78, 1185/3.0=15...(25) HA LEU 17 - HD3 LYS 37 OK 31 96 - 33 - 1228/3.0=5, 1217/3.0=5...(11) HA CYS 54 - HD3 LYS 37 OK 22 87 - 26 - 1228/3.0=3, 1217/3.0=3...(12) HA LEU 17 - HD2 LYS 37 OK 21 68 - 31 - 1228/3.0=5, 1217/3.0=5...(10) HA GLU 72 - HD3 LYS 37 OK 20 100 - 20 - 1217/3.0=4, 1228/3.0=3...(8) HA ARG 16 - HD3 LYS 37 OK 18 99 - 18 - 1217/3.0=3, 1228/3.0=3...(6) HA GLU 49 - HD3 LYS 37 OK 16 89 - 18 - 8122/3.0=4, 1217/3.0=3...(6) HA CYS 54 - HD2 LYS 37 OK 15 59 - 25 - 1228/3.0=3, 1217/3.0=3...(11) HA GLU 72 - HD2 LYS 37 OK 14 75 - 19 - 1217/3.0=4, 1228/3.0=3...(9) HA ARG 16 - HD2 LYS 37 OK 12 74 - 16 - 1217/3.0=3, 1228/3.0=3...(6) HA GLU 49 - HD2 LYS 37 OK 10 61 - 17 - 8122/3.0=4, 1217/3.0=3...(6) Peak 1251 from cnoeabs.peaks (1.67, 1.61, 28.90 ppm; 4.37 A): 4 out of 20 assignments used, quality = 1.00: * HB2 LYS 37 + HD3 LYS 37 OK 100 100 - 100 - 3.5=100 HB3 LYS 37 + HD3 LYS 37 OK 100 100 - 100 - 3.5=100 HB2 LYS 37 + HD2 LYS 37 OK 76 76 - 100 - 3.5=100 HB3 LYS 37 + HD2 LYS 37 OK 75 75 - 100 - 3.5=100 QB ALA 77 - HD3 LYS 37 OK 33 100 - 33 - 8810/3.0=10, 8809/3.0=9...(8) QB ALA 77 - HD2 LYS 37 OK 24 76 - 32 - 8810/3.0=10, 8809/3.0=9...(8) HD3 LYS 26 - HD3 LYS 37 OK 16 100 - 16 - 1218/3.0=1, 1263/3.0=1...(4) HD2 LYS 26 - HD3 LYS 37 OK 16 100 - 16 - 1218/3.0=1, 1263/3.0=1...(4) HD2 LYS 84 - HD3 LYS 37 OK 16 100 - 15 - 1218/3.0=1, 1263/3.0=1 HD3 LYS 84 - HD3 LYS 37 OK 16 100 - 15 - 1218/3.0=1, 1263/3.0=1 HG12 ILE 22 - HD3 LYS 37 OK 13 99 - 13 - ~7488=2, 1218/3.0=2...(6) HD2 LYS 26 - HD2 LYS 37 OK 12 76 - 15 - 1218/3.0=1, 1263/3.0=1 HD3 LYS 26 - HD2 LYS 37 OK 12 76 - 15 - 1218/3.0=1, 1263/3.0=1 HD2 LYS 84 - HD2 LYS 37 OK 11 75 - 15 - 1218/3.0=1, 1263/3.0=1 HD3 LYS 84 - HD2 LYS 37 OK 11 75 - 15 - 1218/3.0=1, 1263/3.0=1 HG12 ILE 22 - HD2 LYS 37 poor 10 73 - 13 - ~7488=2, 4.6/6206=2...(6) HB2 LYS 26 - HD3 LYS 37 lone 7 81 - 8 - 1.8/8985=2 HB2 LYS 26 - HD2 LYS 37 lone 4 54 - 8 - ~8985=1, 1.8/8985=1 HG3 ARG 63 - HD3 LYS 37 lone 3 63 - 4 - HG3 ARG 63 - HD2 LYS 37 lone 1 40 - 3 - Peak 1252 from cnoeabs.peaks (1.66, 1.61, 28.90 ppm; 2.40 A): 4 out of 20 assignments used, quality = 0.93: * HB3 LYS 37 + HD3 LYS 37 OK 55 100 - 55 - 3.5=31, 1200/1.8=5...(19) HB2 LYS 37 + HD3 LYS 37 OK 54 100 - 54 - 3.5=31, 1200/1.8=5...(19) HB3 LYS 37 + HD2 LYS 37 OK 41 76 - 54 - 3.5=31, 1.8/1200=4...(18) HB2 LYS 37 + HD2 LYS 37 OK 41 75 - 54 - 3.5=31, 1.8/1200=4...(18) QB ALA 77 - HD3 LYS 37 lone 9 100 - 9 - 8810/3.0=3, 8809/3.0=2 QB ALA 77 - HD2 LYS 37 lone 7 75 - 9 - 8810/3.0=3, 8809/3.0=2 HD3 LYS 26 - HD3 LYS 37 lone 4 100 - 4 - HD2 LYS 26 - HD3 LYS 37 lone 4 100 - 4 - HD3 LYS 84 - HD3 LYS 37 lone 4 100 - 4 - HD2 LYS 84 - HD3 LYS 37 lone 4 100 - 4 - HD3 LYS 26 - HD2 LYS 37 lone 3 76 - 4 - HD2 LYS 26 - HD2 LYS 37 lone 3 75 - 4 - HG12 ILE 22 - HD3 LYS 37 lone 3 100 - 3 - HD2 LYS 84 - HD2 LYS 37 lone 3 76 - 4 - HD3 LYS 84 - HD2 LYS 37 lone 3 76 - 4 - HB2 LYS 51 - HD3 LYS 37 lone 3 60 - 4 - HG12 ILE 22 - HD2 LYS 37 lone 2 75 - 3 - HB2 LYS 26 - HD3 LYS 37 lone 1 73 - 2 - HB2 LYS 51 - HD2 LYS 37 lone 1 38 - 3 - HB2 LYS 26 - HD2 LYS 37 lone 1 48 - 2 - Peak 1253 from cnoeabs.peaks (1.28, 1.61, 28.90 ppm; 3.74 A): 2 out of 14 assignments used, quality = 1.00: * HG2 LYS 37 + HD3 LYS 37 OK 100 100 - 100 - 3.0=100 HG2 LYS 37 + HD2 LYS 37 OK 76 76 - 100 - 3.0=100 HG2 LYS 21 - HD3 LYS 37 OK 40 63 - 64 - 1231/3.0=5, 471/1.8=5...(37) HG2 LYS 21 - HD2 LYS 37 OK 27 40 - 67 - 1231/3.0=5, 2.9/460=5...(42) QG2 VAL 78 - HD3 LYS 37 OK 24 100 - 24 - 1231/3.0=3, 1264/3.0=3...(9) QG2 THR 30 - HD3 LYS 37 OK 20 100 - 20 - 1264/3.0=2, 4.0/7851=2...(10) QG2 VAL 78 - HD2 LYS 37 OK 16 76 - 22 - 1231/3.0=3, 1264/3.0=3...(9) QG2 THR 30 - HD2 LYS 37 OK 14 75 - 18 - 1264/3.0=2, 4.0/6356=2...(10) HD3 LYS 51 - HD3 LYS 37 OK 12 73 - 16 - 1231/3.0=1, 1264/3.0=1 HD2 LYS 51 - HD3 LYS 37 OK 11 71 - 15 - 1231/3.0=1, 1264/3.0=1 QG2 THR 70 - HD3 LYS 37 lone 8 90 - 9 - HD3 LYS 51 - HD2 LYS 37 poor 7 48 - 14 - 1231/3.0=1, 1264/3.0=1 HD2 LYS 51 - HD2 LYS 37 poor 7 46 - 14 - 1231/3.0=1, 1264/3.0=1 QG2 THR 70 - HD2 LYS 37 lone 5 63 - 8 - Peak 1254 from cnoeabs.peaks (1.36, 1.61, 28.90 ppm; 3.47 A): 3 out of 6 assignments used, quality = 1.00: * HG3 LYS 37 + HD3 LYS 37 OK 100 100 - 100 - 3.0=100 HG3 LYS 37 + HD2 LYS 37 OK 76 76 - 100 - 3.0=100 HB3 LEU 20 + HD3 LYS 37 OK 53 97 - 55 - 1221/3.0=7, 1265/3.0=6...(24) HB3 LEU 20 - HD2 LYS 37 OK 36 71 - 52 - 1221/3.0=7, 1265/3.0=6...(22) QB ALA 48 - HD3 LYS 37 lone 8 85 - 8 - 1221/3.0=1, 1265/3.0=1 QB ALA 48 - HD2 LYS 37 lone 5 58 - 8 - 1221/3.0=1, 1265/3.0=1 Peak 1255 from cnoeabs.peaks (1.59, 1.61, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 0.94: HD3 LYS 37 + HD3 LYS 37 OK 76 76 - 100 HD2 LYS 37 + HD2 LYS 37 OK 76 76 - 100 Reference assignment not found: HD2 LYS 37 - HD3 LYS 37 Peak 1256 from cnoeabs.peaks (1.61, 1.61, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 37 + HD3 LYS 37 OK 100 100 - 100 HD2 LYS 37 + HD2 LYS 37 OK 50 50 - 100 Peak 1257 from cnoeabs.peaks (2.84, 1.61, 28.90 ppm; 3.83 A): 2 out of 6 assignments used, quality = 1.00: * HE2 LYS 37 + HD3 LYS 37 OK 100 100 - 100 - 3.0=100 HE2 LYS 37 + HD2 LYS 37 OK 76 76 - 100 - 3.0=100 HG3 MET 42 - HD3 LYS 37 OK 16 68 - 24 - 1224/3.0=5, 1235/3.0=4...(12) HB3 ASP 18 - HD3 LYS 37 OK 12 83 - 14 - 3.0/7362=2, 1235/3.0=2...(6) HG3 MET 42 - HD2 LYS 37 OK 10 44 - 23 - 1224/3.0=5, 1235/3.0=4...(11) HB3 ASP 18 - HD2 LYS 37 poor 7 56 - 12 - 1235/3.0=2, 1224/3.0=2...(6) Peak 1258 from cnoeabs.peaks (2.90, 1.61, 28.90 ppm; 3.73 A): 3 out of 16 assignments used, quality = 1.00: * HE3 LYS 37 + HD3 LYS 37 OK 100 100 - 100 - 3.0=100 HE3 LYS 37 + HD2 LYS 37 OK 76 76 - 100 - 3.0=100 HE2 LYS 21 + HD3 LYS 37 OK 49 98 - 50 - 1269/3.0=6, 1236/3.0=5...(23) HE2 LYS 21 - HD2 LYS 37 OK 38 72 - 53 - 1.8/526=6, 1269/3.0=6...(25) HE2 LYS 80 - HD3 LYS 37 OK 29 100 - 29 - 1279/3.0=3, 1236/3.0=3...(13) HE3 LYS 80 - HD3 LYS 37 OK 27 93 - 28 - 1269/3.0=3, 1236/3.0=3...(13) HE2 LYS 80 - HD2 LYS 37 OK 22 76 - 29 - 1279/3.0=3, 1236/3.0=3...(12) HE3 LYS 80 - HD2 LYS 37 OK 19 66 - 29 - 1269/3.0=3, 1236/3.0=3...(12) HB2 CYS 54 - HD3 LYS 37 OK 16 99 - 16 - 1236/3.0=2, 1225/3.0=2...(11) HB2 CYS 54 - HD2 LYS 37 OK 11 73 - 15 - 1236/3.0=2, 1225/3.0=2...(10) HB2 HIS 68 - HD3 LYS 37 lone 7 95 - 7 - 8593/3.0=1 HB3 ASP 73 - HD3 LYS 37 lone 7 97 - 7 - 1236/3.0=1, 1225/3.0=1 HB3 HIS 68 - HD3 LYS 37 lone 7 93 - 7 - 8593/3.0=1 HB3 ASP 73 - HD2 LYS 37 lone 5 71 - 7 - 1236/3.0=1, 1225/3.0=1 HB2 HIS 68 - HD2 LYS 37 lone 5 67 - 7 - 8593/3.0=1 HB3 HIS 68 - HD2 LYS 37 lone 5 66 - 7 - 8593/3.0=1 Peak 1261 from cnoeabs.peaks (3.94, 2.84, 41.84 ppm; 5.59 A): 2 out of 6 assignments used, quality = 0.95: * HA LYS 37 + HE2 LYS 37 OK 92 100 - 92 - 6.5=64, 1185/3.9=17...(17) HA LEU 17 + HE2 LYS 37 OK 32 96 - 33 - 1228/3.9=6, 1217/3.9=5...(9) HA CYS 54 - HE2 LYS 37 OK 26 87 - 30 - 1796/1.8=4, 1228/3.9=4...(13) HA ARG 16 - HE2 LYS 37 OK 24 99 - 24 - 1217/3.9=3, 1228/3.9=3...(9) HA GLU 72 - HE2 LYS 37 OK 23 100 - 23 - 1217/3.9=4, 1228/3.9=4...(8) HA GLU 49 - HE2 LYS 37 OK 19 89 - 21 - 8122/3.9=5, 1217/3.9=3...(8) Peak 1262 from cnoeabs.peaks (1.67, 2.84, 41.84 ppm; 4.97 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LYS 37 + HE2 LYS 37 OK 100 100 - 100 - 4.8=100 HB3 LYS 37 + HE2 LYS 37 OK 100 100 - 100 - 4.8=100 QB ALA 77 - HE2 LYS 37 OK 30 100 - 31 - 8810/3.9=11, 8809/3.9=9...(8) HD3 LYS 26 - HE2 LYS 37 OK 14 100 - 14 - 1218/3.9=1, 1229/3.9=1...(4) HD2 LYS 26 - HE2 LYS 37 OK 14 100 - 14 - 1218/3.9=1, 1229/3.9=1...(4) HD2 LYS 84 - HE2 LYS 37 OK 14 100 - 14 - 1218/3.9=1, 1229/3.9=1...(4) HD3 LYS 84 - HE2 LYS 37 OK 14 100 - 14 - 1218/3.9=1, 1229/3.9=1...(4) HG12 ILE 22 - HE2 LYS 37 OK 12 99 - 12 - 2.1/7488=4, 1218/3.9=2 HB2 LYS 26 - HE2 LYS 37 lone 7 81 - 8 - ~8985=1 HG3 ARG 63 - HE2 LYS 37 lone 2 63 - 4 - Peak 1263 from cnoeabs.peaks (1.66, 2.84, 41.84 ppm; 3.91 A): 2 out of 10 assignments used, quality = 0.97: * HB3 LYS 37 + HE2 LYS 37 OK 83 100 - 83 - 4.8=55, 1241/3.0=10...(20) HB2 LYS 37 + HE2 LYS 37 OK 82 100 - 82 - 4.8=55, 1241/3.0=10...(19) QB ALA 77 - HE2 LYS 37 OK 20 100 - 20 - 8810/3.9=7, 8809/3.9=6...(7) HD3 LYS 26 - HE2 LYS 37 lone 9 100 - 9 - HD2 LYS 26 - HE2 LYS 37 lone 9 100 - 9 - HD2 LYS 84 - HE2 LYS 37 lone 9 100 - 9 - HD3 LYS 84 - HE2 LYS 37 lone 9 100 - 9 - HG12 ILE 22 - HE2 LYS 37 lone 8 100 - 8 - 2.1/7488=2, 1218/3.9=1 HB2 LYS 51 - HE2 LYS 37 poor 6 60 - 11 - ~1662=2, 3.9/1264=1, 3.9/1264=1 HB2 LYS 26 - HE2 LYS 37 lone 4 73 - 5 - Peak 1264 from cnoeabs.peaks (1.28, 2.84, 41.84 ppm; 4.29 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 37 + HE2 LYS 37 OK 100 100 - 100 - 3.9=100 HG2 LYS 21 - HE2 LYS 37 OK 38 63 - 61 - 1.8/1266=9, 3.6/1269=6...(33) QG2 VAL 78 - HE2 LYS 37 OK 25 100 - 25 - 1231/3.9=3, 8848=2...(12) QG2 THR 30 - HE2 LYS 37 OK 18 100 - 18 - 7666/1.8=3, ~7667=2...(5) HD3 LYS 51 - HE2 LYS 37 OK 11 73 - 15 - 1231/3.9=1, 1253/3.0=1...(4) HD2 LYS 51 - HE2 LYS 37 OK 11 71 - 15 - 1231/3.9=1, 1253/3.0=1...(4) QG2 THR 70 - HE2 LYS 37 lone 7 90 - 7 - 7666/1.8=1 Peak 1265 from cnoeabs.peaks (1.36, 2.84, 41.84 ppm; 4.26 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 37 + HE2 LYS 37 OK 100 100 - 100 - 3.9=100 HB3 LEU 20 + HE2 LYS 37 OK 50 97 - 52 - 1221/3.9=7, 1243/3.0=7...(17) QB ALA 48 - HE2 LYS 37 lone 8 85 - 9 - 1276/1.8=1, 1221/3.9=1...(4) Peak 1266 from cnoeabs.peaks (1.59, 2.84, 41.84 ppm; 3.42 A): 3 out of 5 assignments used, quality = 1.00: * HD2 LYS 37 + HE2 LYS 37 OK 100 100 - 100 - 3.0=100 HD3 LYS 37 + HE2 LYS 37 OK 76 76 - 100 - 3.0=100 HG3 LYS 21 + HE2 LYS 37 OK 45 100 - 46 - 1.8/1264=4, 3.6/1269=4...(21) HB3 LEU 35 - HE2 LYS 37 OK 17 99 - 17 - 1233/3.9=2, 1222/3.9=2...(9) HB3 LEU 29 - HE2 LYS 37 lone 10 99 - 9 - 1222/3.9=1, 1233/3.9=1, ~873=1 Peak 1267 from cnoeabs.peaks (1.61, 2.84, 41.84 ppm; 3.42 A): 2 out of 15 assignments used, quality = 1.00: * HD3 LYS 37 + HE2 LYS 37 OK 100 100 - 100 - 3.0=100 HD2 LYS 37 + HE2 LYS 37 OK 76 76 - 100 - 3.0=100 HD3 LYS 21 - HE2 LYS 37 OK 42 90 - 46 - 3.0/1269=5, 3.0/1264=4...(26) HD2 LYS 21 - HE2 LYS 37 OK 42 90 - 46 - 3.0/1269=5, 3.0/1264=4...(26) HG3 LYS 21 - HE2 LYS 37 OK 36 85 - 43 - 1.8/1264=4, 3.6/1269=4...(19) HG LEU 20 - HE2 LYS 37 OK 31 97 - 32 - 3.0/1265=6, ~8970=3...(15) HG12 ILE 38 - HE2 LYS 37 OK 12 99 - 13 - 1223/3.9=2, 1234/3.9=1, ~1330=1 HB3 LEU 35 - HE2 LYS 37 poor 8 60 - 13 - ~1078=1, ~7799=1...(5) HG LEU 62 - HE2 LYS 37 lone 8 83 - 9 - 2.1/7834=2, 2.1/7834=2 HB3 LEU 29 - HE2 LYS 37 lone 7 89 - 7 - ~873=1 HB2 LYS 51 - HE2 LYS 37 lone 5 73 - 7 - ~1662=1 HG2 ARG 66 - HE2 LYS 37 lone 3 90 - 3 - HB3 MET 76 - HE2 LYS 37 lone 3 89 - 3 - HG3 ARG 66 - HE2 LYS 37 lone 3 87 - 3 - HG3 ARG 31 - HE2 LYS 37 lone 2 98 - 2 - Peak 1268 from cnoeabs.peaks (2.84, 2.84, 41.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 37 + HE2 LYS 37 OK 100 100 - 100 Peak 1269 from cnoeabs.peaks (2.90, 2.84, 41.84 ppm; 2.40 A): 1 out of 8 assignments used, quality = 1.00: * HE3 LYS 37 + HE2 LYS 37 OK 100 100 - 100 - 1.8=100 HE2 LYS 21 - HE2 LYS 37 OK 22 98 - 23 - 1279=5, ~529=2...(12) HE2 LYS 80 - HE2 LYS 37 OK 13 100 - 13 - 1279=4, 1.8/1279=2 HE3 LYS 80 - HE2 LYS 37 OK 12 93 - 13 - 1279=4, 1.8/1279=3 HB2 CYS 54 - HE2 LYS 37 lone 4 99 - 4 - HB3 ASP 73 - HE2 LYS 37 lone 2 97 - 2 - HB2 HIS 68 - HE2 LYS 37 lone 2 95 - 2 - HB3 HIS 68 - HE2 LYS 37 lone 2 93 - 2 - Peak 1273 from cnoeabs.peaks (1.67, 2.90, 41.84 ppm; 3.53 A): 2 out of 40 assignments used, quality = 0.93: HB3 LYS 37 + HE3 LYS 37 OK 74 100 - 74 - 4.8=40, 1263/1.8=11...(19) * HB2 LYS 37 + HE3 LYS 37 OK 74 100 - 74 - 4.8=40, 1263/1.8=10...(18) HB2 LYS 26 - HE2 LYS 80 OK 27 80 - 34 - 708/3.8=3, ~2693=3...(20) HB2 LYS 26 - HE3 LYS 80 OK 23 70 - 34 - 708/3.8=3, ~2693=3...(20) HD2 LYS 26 - HE2 LYS 80 OK 20 100 - 20 - ~2684=2, ~2695=2...(11) HD3 LYS 26 - HE2 LYS 80 OK 20 100 - 20 - ~2684=2, ~2695=2...(11) HB2 LYS 37 - HE2 LYS 21 OK 19 69 - 28 - 3.0/1236=4, 3.0/1225=3...(14) QB ALA 77 - HE3 LYS 37 OK 19 100 - 19 - 8810/3.9=5, 8809/3.9=4...(7) HB3 LYS 37 - HE2 LYS 21 OK 19 68 - 28 - 3.0/1236=4, 3.0/1225=3...(14) HD2 LYS 26 - HE3 LYS 80 OK 18 93 - 20 - ~2684=2, ~2695=2...(11) HD3 LYS 26 - HE3 LYS 80 OK 18 93 - 20 - ~2684=2, ~2695=2...(11) HB2 LYS 37 - HE2 LYS 80 OK 16 100 - 16 - 3.0/1236=3, 3.0/1225=2...(9) HB3 LYS 37 - HE2 LYS 80 OK 16 100 - 16 - 3.0/1236=3, 3.0/1225=2...(9) HB2 LYS 37 - HE3 LYS 80 OK 14 93 - 15 - 3.0/1236=2, 3.0/1225=2...(9) HB3 LYS 37 - HE3 LYS 80 OK 14 92 - 15 - 3.0/1236=2, 3.0/1225=2...(9) QB ALA 77 - HE2 LYS 80 OK 13 100 - 13 - 8810/3.8=5, 8813/5.2=2...(4) HD2 LYS 84 - HE2 LYS 80 OK 13 100 - 13 - 3.0/2677=2, 3.0/2677=2...(5) HD3 LYS 84 - HE2 LYS 80 OK 13 99 - 13 - 3.0/2677=2, 3.0/2677=2...(5) HD2 LYS 84 - HE3 LYS 80 OK 12 92 - 13 - 3.0/2678=2, 3.0/2678=2...(5) HD3 LYS 84 - HE3 LYS 80 OK 12 92 - 13 - 3.0/2678=2, 3.0/2678=2...(5) QB ALA 77 - HE3 LYS 80 OK 12 93 - 13 - 8810/3.8=5, 8813/5.2=2...(4) HD3 LYS 26 - HE3 LYS 37 lone 9 100 - 9 - 1263/1.8=1 HD2 LYS 26 - HE3 LYS 37 lone 9 100 - 9 - 1263/1.8=1 HD2 LYS 84 - HE3 LYS 37 lone 9 100 - 8 - 1263/1.8=1 HD3 LYS 84 - HE3 LYS 37 lone 9 100 - 8 - 1263/1.8=1 HG12 ILE 22 - HE3 LYS 37 lone 7 99 - 7 - ~7488=2 HB2 LYS 26 - HE3 LYS 37 lone 4 81 - 4 - HG3 ARG 63 - HE2 LYS 80 lone 4 62 - 6 - HG3 ARG 63 - HE3 LYS 80 lone 3 53 - 6 - HG12 ILE 22 - HE2 LYS 21 lone 3 66 - 4 - QB ALA 77 - HE2 LYS 21 lone 3 69 - 4 - HG3 ARG 63 - HE2 LYS 21 lone 2 36 - 5 - HD2 LYS 84 - HE2 LYS 21 lone 2 68 - 2 - HD3 LYS 84 - HE2 LYS 21 lone 2 67 - 2 - HG3 ARG 63 - HE3 LYS 37 lone 1 63 - 2 - HG12 ILE 22 - HE2 LYS 80 lone 1 99 - 1 - HG12 ILE 22 - HE3 LYS 80 lone 1 90 - 1 - HD3 LYS 26 - HE2 LYS 21 lone 1 69 - 1 - HD2 LYS 26 - HE2 LYS 21 lone 1 69 - 1 - HB2 LYS 26 - HE2 LYS 21 lone 1 48 - 1 - Peak 1274 from cnoeabs.peaks (1.66, 2.90, 41.84 ppm; 3.34 A): 3 out of 40 assignments used, quality = 0.92: * HB3 LYS 37 + HE3 LYS 37 OK 69 100 - 69 - 4.8=34, 1263/1.8=9...(19) HB2 LYS 37 + HE3 LYS 37 OK 68 100 - 69 - 4.8=34, 1263/1.8=9...(18) HB2 LYS 26 + HE2 LYS 80 OK 21 73 - 29 - ~2693=2, ~2682=2...(19) HB2 LYS 26 - HE3 LYS 80 OK 18 63 - 29 - ~2693=2, ~2682=2...(19) HD3 LYS 26 - HE2 LYS 80 OK 18 100 - 18 - 3.0/2706=2, 3.0/2706=2...(10) HD2 LYS 26 - HE2 LYS 80 OK 18 100 - 18 - 3.0/2706=2, 3.0/2706=2...(10) HB3 LYS 37 - HE2 LYS 21 OK 17 69 - 25 - 3.0/1236=4, 3.0/1225=3...(10) HB2 LYS 37 - HE2 LYS 21 OK 17 68 - 25 - 3.0/1236=4, 3.0/1225=3...(10) QB ALA 77 - HE3 LYS 37 OK 17 100 - 17 - 8810/3.9=5, 8809/3.9=4...(5) HD3 LYS 26 - HE3 LYS 80 OK 16 93 - 18 - ~2684=2, ~2695=2...(10) HD2 LYS 26 - HE3 LYS 80 OK 16 92 - 18 - ~2684=2, ~2695=2...(10) HB3 LYS 37 - HE2 LYS 80 OK 14 100 - 14 - 3.0/1236=2, 3.0/1225=2...(8) HB2 LYS 37 - HE2 LYS 80 OK 14 100 - 14 - 3.0/1236=2, 3.0/1225=2...(8) HB3 LYS 37 - HE3 LYS 80 OK 13 93 - 14 - 3.0/1236=2, 3.0/1225=2...(8) HB2 LYS 37 - HE3 LYS 80 OK 13 92 - 14 - 3.0/1236=2, 3.0/1225=2...(8) QB ALA 77 - HE2 LYS 80 OK 12 100 - 12 - 8810/3.8=4, 8813/5.2=2...(4) HD2 LYS 84 - HE2 LYS 80 OK 12 100 - 12 - 3.0/2677=1, 3.0/2677=1...(4) HD3 LYS 84 - HE2 LYS 80 OK 11 100 - 12 - 3.0/2677=1, 3.0/2677=1...(4) HD2 LYS 84 - HE3 LYS 80 OK 11 93 - 12 - 3.0/2678=1, 3.0/2678=1...(4) HD3 LYS 84 - HE3 LYS 80 OK 11 93 - 12 - 3.0/2678=1, 3.0/2678=1...(4) QB ALA 77 - HE3 LYS 80 OK 10 92 - 11 - 8810/3.8=4, 8813/5.2=2...(4) HD3 LYS 26 - HE3 LYS 37 lone 8 100 - 8 - 1263/1.8=1 HD2 LYS 26 - HE3 LYS 37 lone 8 100 - 8 - 1263/1.8=1 HD2 LYS 84 - HE3 LYS 37 lone 8 100 - 7 - 1263/1.8=1 HD3 LYS 84 - HE3 LYS 37 lone 8 100 - 7 - 1263/1.8=1 HG12 ILE 22 - HE3 LYS 37 lone 6 100 - 6 - ~7488=2 HB2 LYS 51 - HE3 LYS 37 lone 4 60 - 7 - 3.0/1662=1 HB2 LYS 26 - HE3 LYS 37 lone 3 73 - 4 - HG12 ILE 22 - HE2 LYS 21 lone 3 68 - 4 - QB ALA 77 - HE2 LYS 21 lone 2 68 - 3 - HD2 LYS 84 - HE2 LYS 21 lone 1 69 - 2 - HD3 LYS 84 - HE2 LYS 21 lone 1 68 - 2 - HB2 LYS 51 - HE2 LYS 21 lone 1 34 - 4 - HG12 ILE 22 - HE2 LYS 80 lone 1 100 - 1 - HG12 ILE 22 - HE3 LYS 80 lone 1 92 - 1 - HB2 LYS 51 - HE2 LYS 80 lone 1 59 - 1 - HD3 LYS 26 - HE2 LYS 21 lone 1 68 - 1 - HD2 LYS 26 - HE2 LYS 21 lone 1 68 - 1 - HB2 LYS 51 - HE3 LYS 80 lone 1 51 - 1 - HB2 LYS 26 - HE2 LYS 21 lone 0 43 - 1 - Peak 1275 from cnoeabs.peaks (1.28, 2.90, 41.84 ppm; 3.97 A): 1 out of 28 assignments used, quality = 1.00: * HG2 LYS 37 + HE3 LYS 37 OK 100 100 - 100 - 3.9=100 HG2 LYS 21 - HE2 LYS 21 OK 36 36 - 100 - 3.6=100 HG2 LYS 21 - HE3 LYS 37 OK 33 63 - 53 - 1264/1.8=6, ~1266=5...(24) HG2 LYS 37 - HE2 LYS 21 OK 32 69 - 48 - 1.8/1236=7, 1222/3.6=6...(19) HG2 LYS 37 - HE2 LYS 80 OK 31 100 - 31 - 1.8/1236=4, 1225=4...(12) HG2 LYS 37 - HE3 LYS 80 OK 28 93 - 31 - 1.8/1236=4, 1225/1.8=3...(11) QG2 THR 30 - HE3 LYS 37 OK 21 100 - 20 - 7666=3, 1264/1.8=3...(8) QG2 VAL 78 - HE3 LYS 37 OK 20 100 - 20 - 1264/1.8=4, 1231/3.9=2...(10) HG2 LYS 21 - HE2 LYS 80 OK 15 62 - 24 - 474=3, 3.6/529=2...(11) HG2 LYS 21 - HE3 LYS 80 OK 13 53 - 24 - 474=3, 3.6/529=2...(12) HD3 LYS 51 - HE3 LYS 37 OK 11 73 - 14 - 1264/1.8=2, 5.3/1662=2...(6) HD2 LYS 51 - HE3 LYS 37 OK 10 71 - 14 - 1264/1.8=2, 5.3/1662=2...(4) QG2 THR 70 - HE3 LYS 37 lone 8 90 - 9 - 1264/1.8=1 QG2 THR 70 - HE2 LYS 21 poor 8 56 - 14 - 525/1.8=2, 8661/3.6=1...(8) QG2 THR 30 - HE2 LYS 80 lone 7 100 - 7 - QG2 THR 30 - HE3 LYS 80 lone 6 92 - 6 - QG2 THR 30 - HE2 LYS 21 lone 5 68 - 8 - 4.0/7669=1 QG2 THR 70 - HE2 LYS 80 lone 5 90 - 6 - 4.0/8658=2 QG2 VAL 78 - HE2 LYS 21 lone 4 68 - 6 - 8835/6.3=1 QG2 THR 70 - HE3 LYS 80 lone 4 80 - 5 - 4.0/8658=1 QG2 VAL 78 - HE2 LYS 80 lone 4 100 - 4 - QG2 VAL 78 - HE3 LYS 80 lone 3 93 - 3 - HD3 LYS 51 - HE2 LYS 21 lone 2 43 - 5 - HD2 LYS 51 - HE2 LYS 21 lone 2 41 - 5 - HD3 LYS 51 - HE2 LYS 80 lone 1 73 - 2 - HD2 LYS 51 - HE2 LYS 80 lone 1 70 - 2 - HD3 LYS 51 - HE3 LYS 80 lone 1 63 - 2 - HD2 LYS 51 - HE3 LYS 80 lone 1 61 - 2 - Peak 1276 from cnoeabs.peaks (1.36, 2.90, 41.84 ppm; 3.86 A): 1 out of 12 assignments used, quality = 0.96: * HG3 LYS 37 + HE3 LYS 37 OK 96 100 - 96 - 3.9=94, ~1263=6...(12) HB3 LEU 20 - HE3 LYS 37 OK 44 97 - 46 - 1265/1.8=10, 1221/3.9=6...(17) HG3 LYS 37 - HE2 LYS 21 OK 34 69 - 50 - 1236=7, 1233/3.6=5...(21) HG3 LYS 37 - HE2 LYS 80 OK 30 100 - 30 - 1236=5, 1236/1.8=4...(10) HG3 LYS 37 - HE3 LYS 80 OK 27 93 - 29 - 1236=4, 1236/1.8=4...(10) HB3 LEU 20 - HE2 LYS 21 OK 27 64 - 42 - ~7473=7, 400/3.0=3...(20) HB3 LEU 20 - HE2 LYS 80 lone 8 97 - 8 - QB ALA 48 - HE3 LYS 37 lone 8 85 - 9 - 1265/1.8=2 HB3 LEU 20 - HE3 LYS 80 lone 7 88 - 8 - QB ALA 48 - HE2 LYS 80 lone 3 84 - 3 - QB ALA 48 - HE3 LYS 80 lone 2 74 - 3 - QB ALA 48 - HE2 LYS 21 lone 2 52 - 4 - Peak 1277 from cnoeabs.peaks (1.59, 2.90, 41.84 ppm; 3.08 A): 3 out of 20 assignments used, quality = 1.00: * HD2 LYS 37 + HE3 LYS 37 OK 100 100 - 100 - 3.0=100 HD3 LYS 37 + HE3 LYS 37 OK 76 76 - 100 - 3.0=100 HG3 LYS 21 + HE2 LYS 21 OK 50 68 - 74 - 3.6=63, 504/3.0=6...(15) HG3 LYS 21 - HE3 LYS 37 OK 39 100 - 40 - 1266/1.8=5, 1.8/474=4...(19) HD2 LYS 37 - HE2 LYS 21 OK 29 69 - 42 - 526/1.8=5, 3.0/1269=4...(17) HD2 LYS 37 - HE2 LYS 80 OK 20 100 - 20 - 3.0/1279=3, 1247=2...(12) HD2 LYS 37 - HE3 LYS 80 OK 19 93 - 20 - 3.0/1269=2, 1247=2...(12) HD3 LYS 37 - HE2 LYS 21 OK 17 45 - 37 - 3.0/1269=4, 526/1.8=4...(17) HD3 LYS 37 - HE2 LYS 80 OK 15 75 - 20 - 3.0/1279=3, 3.0/1236=2...(12) HG3 LYS 21 - HE2 LYS 80 OK 15 100 - 15 - 1.8/474=2, ~474=2...(5) HB3 LEU 35 - HE3 LYS 37 OK 14 99 - 14 - 1266/1.8=2, 1233/3.9=1...(5) HG3 LYS 21 - HE3 LYS 80 OK 13 92 - 15 - 1.8/474=2, ~474=2...(5) HB3 LEU 35 - HE2 LYS 21 OK 13 67 - 20 - 526/1.8=3, 471/3.6=3...(10) HD3 LYS 37 - HE3 LYS 80 OK 13 65 - 20 - 3.0/1269=2, 3.0/1236=2...(12) HB3 LEU 29 - HE3 LYS 37 lone 9 99 - 9 - 4.6/7669=1, 1266/1.8=1 HB3 LEU 35 - HE2 LYS 80 lone 8 99 - 8 - HB3 LEU 35 - HE3 LYS 80 lone 7 91 - 8 - HB3 LEU 29 - HE2 LYS 21 lone 4 67 - 6 - HB3 LEU 29 - HE2 LYS 80 lone 1 99 - 1 - HB3 LEU 29 - HE3 LYS 80 lone 1 91 - 1 - Peak 1278 from cnoeabs.peaks (1.61, 2.90, 41.84 ppm; 3.08 A): 4 out of 60 assignments used, quality = 1.00: * HD3 LYS 37 + HE3 LYS 37 OK 100 100 - 100 - 3.0=100 HD2 LYS 37 + HE3 LYS 37 OK 76 76 - 100 - 3.0=100 HD3 LYS 21 + HE2 LYS 21 OK 56 56 - 100 - 3.0=100 HD2 LYS 21 + HE2 LYS 21 OK 56 56 - 100 - 3.0=100 HG3 LYS 21 - HE2 LYS 21 OK 37 52 - 73 - 3.6=63, 484/3.0=4...(15) HD3 LYS 21 - HE3 LYS 37 OK 36 90 - 40 - 3.0/529=4, 3.0/474=3...(20) HD2 LYS 21 - HE3 LYS 37 OK 36 90 - 40 - 3.0/529=4, 3.0/474=3...(20) HG3 LYS 21 - HE3 LYS 37 OK 30 85 - 36 - 1.8/474=4, 3.6/529=3...(19) HG LEU 20 - HE3 LYS 37 OK 25 97 - 26 - ~1265=3, 3.0/1276=3...(10) HD3 LYS 37 - HE2 LYS 21 OK 25 69 - 36 - 3.0/1269=4, 1.8/1247=3...(17) HD3 LYS 37 - HE2 LYS 80 OK 21 100 - 21 - 3.0/1279=3, 3.0/1236=2...(12) HG12 ILE 38 - HE2 LYS 21 OK 20 65 - 30 - ~7903=5, ~7894=3...(15) HD3 LYS 37 - HE3 LYS 80 OK 19 93 - 21 - 3.0/1269=2, 3.0/1236=2...(12) HD2 LYS 37 - HE2 LYS 21 OK 17 45 - 38 - 3.0/1269=4, 526/1.8=3...(17) HG LEU 20 - HE2 LYS 21 OK 16 64 - 25 - ~7473=5, 527/1.8=2...(9) HD2 LYS 21 - HE2 LYS 80 OK 15 90 - 16 - 3.0/529=2, 3.0/474=2...(6) HD3 LYS 21 - HE2 LYS 80 OK 15 90 - 16 - 3.0/529=2, 3.0/474=2...(6) HD2 LYS 37 - HE2 LYS 80 OK 15 75 - 20 - 3.0/1279=3, 3.0/1236=2...(12) HD2 LYS 21 - HE3 LYS 80 OK 13 80 - 16 - 3.0/529=2, 3.0/474=2...(6) HD3 LYS 21 - HE3 LYS 80 OK 13 80 - 16 - 3.0/529=2, 3.0/474=2...(6) HD2 LYS 37 - HE3 LYS 80 OK 13 65 - 20 - 3.0/1269=2, 3.0/1236=2...(12) HG3 LYS 21 - HE2 LYS 80 OK 12 84 - 14 - 1.8/474=2, ~474=2...(4) HG3 LYS 21 - HE3 LYS 80 OK 10 74 - 14 - 1.8/474=2, ~474=2...(4) HG12 ILE 38 - HE3 LYS 37 OK 10 99 - 11 - 1223/3.9=1, 1234/3.9=1 HB3 MET 76 - HE2 LYS 80 poor 9 88 - 10 - 2542/3.0=2, ~2692=1...(5) HB3 MET 76 - HE3 LYS 80 poor 8 78 - 10 - 2542/3.0=2, ~2692=1...(5) HB3 LEU 29 - HE3 LYS 37 lone 7 89 - 7 - 4.6/7669=1 HB3 LEU 35 - HE3 LYS 37 poor 7 60 - 11 - 3.1/7799=1, 1266/1.8=1, ~1078=1 HG3 ARG 31 - HE2 LYS 21 lone 6 64 - 10 - ~524=1 HB3 MET 76 - HE2 LYS 21 poor 6 55 - 11 - ~8035=4, 528/1.8=1 HG2 ARG 66 - HE2 LYS 21 poor 6 56 - 11 - 472/3.6=1 HG LEU 62 - HE3 LYS 37 lone 6 83 - 7 - ~7834=1 HG3 ARG 66 - HE2 LYS 21 poor 6 53 - 11 - 473/3.6=1 HG LEU 20 - HE2 LYS 80 lone 5 97 - 6 - HB3 LEU 35 - HE2 LYS 21 poor 5 34 - 16 - ~7474=3, 526/1.8=2...(9) HG LEU 20 - HE3 LYS 80 lone 5 88 - 5 - HB3 LEU 35 - HE2 LYS 80 lone 4 59 - 7 - HB2 LYS 51 - HE3 LYS 37 lone 4 73 - 5 - HG LEU 62 - HE2 LYS 21 lone 3 50 - 7 - ~7472=2 HG LEU 62 - HE2 LYS 80 lone 3 82 - 4 - HB3 LEU 35 - HE3 LYS 80 lone 3 51 - 6 - HG3 ARG 31 - HE2 LYS 80 lone 3 98 - 3 - HG3 ARG 31 - HE3 LYS 80 lone 3 89 - 3 - HG LEU 62 - HE3 LYS 80 lone 3 72 - 4 - HG2 ARG 66 - HE3 LYS 37 lone 2 90 - 2 - HB3 LEU 29 - HE2 LYS 21 lone 2 55 - 4 - HG3 ARG 66 - HE3 LYS 37 lone 2 87 - 2 - HB3 MET 76 - HE3 LYS 37 lone 2 89 - 2 - HB2 LYS 51 - HE2 LYS 21 lone 2 43 - 5 - HG12 ILE 38 - HE2 LYS 80 lone 2 98 - 2 - HG3 ARG 31 - HE3 LYS 37 lone 2 98 - 2 - HG12 ILE 38 - HE3 LYS 80 lone 2 90 - 2 - HG2 ARG 66 - HE2 LYS 80 lone 1 90 - 2 - HG3 ARG 66 - HE2 LYS 80 lone 1 86 - 2 - HG2 ARG 66 - HE3 LYS 80 lone 1 80 - 2 - HG3 ARG 66 - HE3 LYS 80 lone 1 76 - 2 - HB3 LEU 29 - HE2 LYS 80 lone 1 88 - 1 - HB2 LYS 51 - HE2 LYS 80 lone 1 73 - 1 - HB2 LYS 51 - HE3 LYS 80 lone 1 63 - 1 - HB3 LEU 29 - HE3 LYS 80 lone 1 78 - 1 - Peak 1279 from cnoeabs.peaks (2.84, 2.90, 41.84 ppm; 2.40 A): 1 out of 12 assignments used, quality = 1.00: * HE2 LYS 37 + HE3 LYS 37 OK 100 100 - 100 - 1.8=100 HE2 LYS 37 - HE2 LYS 21 OK 16 69 - 24 - 1269=7, ~529=2...(12) HE2 LYS 37 - HE2 LYS 80 OK 13 100 - 13 - 1269=4, 1269/1.8=2 HE2 LYS 37 - HE3 LYS 80 OK 12 93 - 13 - 1269=4, 1269/1.8=3 HG3 MET 42 - HE3 LYS 37 lone 4 68 - 6 - 1224/3.9=1, 1235/3.9=1 HB3 ASP 18 - HE3 LYS 37 lone 4 83 - 4 - HG3 MET 42 - HE2 LYS 80 lone 2 67 - 3 - HG3 MET 42 - HE3 LYS 80 lone 2 58 - 3 - HB3 ASP 18 - HE2 LYS 21 lone 1 50 - 2 - HG3 MET 42 - HE2 LYS 21 lone 1 39 - 2 - ~8035=2 HB3 ASP 18 - HE2 LYS 80 lone 0 82 - 0 - HB3 ASP 18 - HE3 LYS 80 lone 0 72 - 0 - Peak 1280 from cnoeabs.peaks (2.90, 2.90, 41.84 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 37 + HE3 LYS 37 OK 100 100 - 100 HE2 LYS 80 + HE2 LYS 80 OK 100 100 - 100 HE3 LYS 80 + HE3 LYS 80 OK 83 83 - 100 HE2 LYS 21 + HE2 LYS 21 OK 64 64 - 100 Peak 1282 from cnoeabs.peaks (6.76, 3.62, 62.02 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 38 + HA ILE 38 OK 100 100 - 100 - 3.0=100 Peak 1283 from cnoeabs.peaks (3.62, 3.62, 62.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 38 + HA ILE 38 OK 100 100 - 100 Peak 1284 from cnoeabs.peaks (2.11, 3.62, 62.02 ppm; 3.68 A): 2 out of 8 assignments used, quality = 1.00: * HB ILE 38 + HA ILE 38 OK 100 100 - 100 - 3.0=100 HB2 LEU 41 + HA ILE 38 OK 67 100 - 67 - 1388=12, 3.1/7977=11...(20) HB3 GLU 75 - HA ILE 38 OK 36 99 - 36 - 1304/3.2=5, 1328/4.1=4...(15) QE MET 27 - HA ILE 38 OK 25 97 - 26 - 7581/3.8=3, 835/3.0=3...(9) HB2 MET 27 - HA ILE 38 OK 23 83 - 28 - 1.8/8988=5, 807/3.0=4...(11) HB3 MET 82 - HA ILE 38 OK 17 90 - 19 - 1304/3.2=2, 6495/3.0=1...(7) HB2 MET 82 - HA ILE 38 OK 17 89 - 18 - 1304/3.2=2, 6495/3.0=1...(7) HB3 GLU 13 - HA ILE 38 lone 6 83 - 7 - 6509/3.6=2 Peak 1285 from cnoeabs.peaks (0.77, 3.62, 62.02 ppm; 3.42 A): 3 out of 6 assignments used, quality = 1.00: * QG2 ILE 38 + HA ILE 38 OK 100 100 - 100 - 3.2=100 QD1 ILE 22 + HA ILE 38 OK 54 99 - 55 - 577=8, 2.1/569=8...(21) QD2 LEU 20 + HA ILE 38 OK 53 100 - 53 - ~7417=9, ~7421=6...(22) HG3 LYS 51 - HA ILE 38 OK 37 100 - 37 - 1297/3.0=4, 1321/3.8=3...(16) HG2 LYS 51 - HA ILE 38 OK 37 100 - 37 - 1297/3.0=4, 1321/3.8=3...(16) QD1 LEU 17 - HA ILE 38 poor 9 60 - 15 - 7328/4.1=3, 6510/3.6=2...(5) Peak 1286 from cnoeabs.peaks (1.62, 3.62, 62.02 ppm; 4.20 A): 5 out of 13 assignments used, quality = 1.00: * HG12 ILE 38 + HA ILE 38 OK 100 100 - 100 - 3.8=100 HG LEU 20 + HA ILE 38 OK 68 100 - 69 - ~7417=14, 1310/3.0=10...(19) HD3 LYS 21 + HA ILE 38 OK 64 99 - 65 - 3.0/467=9, 489=7...(27) HD2 LYS 21 + HA ILE 38 OK 64 99 - 65 - 3.0/467=9, 500=7...(27) HD3 LYS 37 + HA ILE 38 OK 49 99 - 50 - ~7853=10, 3.0/7878=8...(15) HG3 LYS 21 - HA ILE 38 OK 39 65 - 60 - 1.8/467=11, 2.9/444=8...(23) HB2 LYS 51 - HA ILE 38 OK 39 90 - 43 - 3.0/1285=5, 3.0/1285=5...(18) HG LEU 62 - HA ILE 38 OK 24 96 - 25 - 2.1/7879=4, 2.1/7879=3...(11) HB3 LEU 29 - HA ILE 38 OK 19 71 - 27 - 883/3.8=4, ~7627=4...(11) HB3 MET 76 - HA ILE 38 OK 13 98 - 13 - 4.0/6185=2, 1.8/1292=1 HG2 ARG 66 - HA ILE 38 lone 9 99 - 9 - HG3 ARG 66 - HA ILE 38 lone 9 97 - 9 - HG3 ARG 31 - HA ILE 38 lone 5 100 - 5 - Peak 1287 from cnoeabs.peaks (0.99, 3.62, 62.02 ppm; 4.39 A): 4 out of 7 assignments used, quality = 1.00: * HG13 ILE 38 + HA ILE 38 OK 100 100 - 100 - 3.8=100 HG13 ILE 22 + HA ILE 38 OK 60 87 - 70 - 2.1/577=11, 569=10...(19) QG2 ILE 19 + HA ILE 38 OK 58 99 - 58 - 1307/3.2=7, 3.2/7879=7...(20) QG1 VAL 50 + HA ILE 38 OK 53 100 - 53 - 8164/3.8=6, 8177/3.2=6...(16) QD1 LEU 29 - HA ILE 38 OK 43 99 - 43 - 7639/4.1=8, ~7627=6...(13) QG1 VAL 81 - HA ILE 38 OK 16 60 - 26 - 4.0/7873=5, 6512/3.6=2...(13) QG2 VAL 69 - HA ILE 38 OK 14 90 - 15 - 8608/3.0=4, 6498/3.0=2...(6) Peak 1288 from cnoeabs.peaks (0.57, 3.62, 62.02 ppm; 3.20 A): 3 out of 3 assignments used, quality = 0.91: * QD1 ILE 38 + HA ILE 38 OK 77 100 - 77 - 4.1=47, 1326/3.0=18...(14) QD1 LEU 35 + HA ILE 38 OK 52 78 - 67 - 7798=10, ~7908=9...(19) QG1 VAL 67 + HA ILE 38 OK 18 89 - 20 - 6499/3.0=3, 1308/3.2=3...(8) Peak 1289 from cnoeabs.peaks (8.13, 3.62, 62.02 ppm; 4.74 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 39 + HA ILE 38 OK 100 100 - 100 - 3.6=100 H HIS 23 + HA ILE 38 OK 64 96 - 67 - 6223=13, 1309/3.2=11...(16) H ALA 15 - HA ILE 38 OK 30 97 - 30 - 1301/3.0=6, 6500/3.0=5...(7) H ARG 65 - HA ILE 38 poor 8 63 - 13 - 1301/3.0=1, 1333/4.1=1...(5) Peak 1290 from cnoeabs.peaks (7.48, 3.62, 62.02 ppm; 4.35 A): 4 out of 4 assignments used, quality = 0.89: * H LEU 41 + HA ILE 38 OK 75 100 - 75 - 6534=24, 6535/3.6=13...(15) H PHE 74 + HA ILE 38 OK 36 99 - 37 - 8747/4.1=13, 7864/3.2=8...(8) H HIS 68 + HA ILE 38 OK 23 89 - 25 - 7869/4.1=5, 7864/3.2=4...(7) H GLN 83 + HA ILE 38 OK 14 76 - 19 - 6517/3.6=3, 7864/3.2=2...(8) Peak 1291 from cnoeabs.peaks (2.11, 3.62, 62.02 ppm; 3.68 A): 2 out of 10 assignments used, quality = 1.00: HB ILE 38 + HA ILE 38 OK 100 100 - 100 - 3.0=100 * HB2 LEU 41 + HA ILE 38 OK 67 100 - 67 - 1388=12, 3.1/7977=11...(20) HB3 GLU 75 - HA ILE 38 OK 36 100 - 36 - 1304/3.2=5, 1328/4.1=4...(15) HB2 MET 27 - HA ILE 38 OK 26 92 - 29 - 1.8/8988=5, 807/3.0=4...(11) QE MET 27 - HA ILE 38 OK 23 90 - 25 - 7581/3.8=3, 835/3.0=3...(9) HB3 MET 82 - HA ILE 38 OK 19 97 - 19 - 1304/3.2=2, 2769/3.0=2...(7) HB2 MET 82 - HA ILE 38 OK 14 78 - 18 - 1304/3.2=2, 4.7/1290=1...(7) HB3 GLU 13 - HA ILE 38 lone 5 71 - 7 - 6509/3.6=2 HG2 ARG 16 - HA ILE 38 lone 4 68 - 5 - ~7875=1 HB3 MET 59 - HA ILE 38 lone 1 60 - 2 - Peak 1292 from cnoeabs.peaks (1.74, 3.62, 62.02 ppm; 4.61 A): 2 out of 6 assignments used, quality = 0.94: * HB3 LEU 41 + HA ILE 38 OK 78 100 - 79 - 1.8/1388=18, 3.1/7977=16...(17) HB ILE 22 + HA ILE 38 OK 74 96 - 77 - 545=13, 2.1/553=11...(24) HB2 LEU 62 - HA ILE 38 OK 24 100 - 23 - 3.1/7879=3, 3.1/7879=3...(9) HB3 LEU 62 - HA ILE 38 OK 24 100 - 23 - 3.1/7879=3, 3.1/7879=3...(9) HB2 MET 76 - HA ILE 38 poor 9 68 - 13 - 4.0/6185=2, 1.8/1286=1 HB2 MET 42 - HA ILE 38 poor 7 60 - 11 - ~8028=2, 8861/8837=2, ~8030=1 Peak 1293 from cnoeabs.peaks (3.75, 2.11, 34.06 ppm; 4.03 A): 4 out of 7 assignments used, quality = 0.96: * HA LEU 35 + HB ILE 38 OK 80 100 - 80 - 1074=26, 1073/3.8=25...(15) HA ILE 19 + HB ILE 38 OK 47 90 - 52 - 7892/3.0=6, 7905/3.2=5...(22) HA GLU 75 + HB ILE 38 OK 43 65 - 66 - 8779/3.2=12, ~7871=11...(22) HA ARG 36 + HB ILE 38 OK 36 99 - 37 - 1124/4.4=10, 6481/3.8=7...(10) HA VAL 81 - HB ILE 38 OK 22 83 - 26 - 6504/4.4=4, ~7873=3...(9) HA ALA 57 - HB ILE 38 OK 19 100 - 19 - 3.6/8360=3, 6481/3.8=3...(8) HA3 GLY 32 - HB ILE 38 lone 3 65 - 5 - Peak 1294 from cnoeabs.peaks (6.76, 2.11, 34.06 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 38 + HB ILE 38 OK 100 100 - 100 - 3.8=100 Peak 1295 from cnoeabs.peaks (3.62, 2.11, 34.06 ppm; 4.61 A): 3 out of 5 assignments used, quality = 1.00: * HA ILE 38 + HB ILE 38 OK 100 100 - 100 - 3.0=100 HA LYS 21 + HB ILE 38 OK 79 100 - 79 - 7458/3.2=15, 1303/2.1=12...(39) HA ILE 22 + HB ILE 38 OK 68 93 - 73 - 1303/2.1=11, 1327/3.2=9...(23) HA2 GLY 47 - HB ILE 38 OK 15 78 - 19 - 8091/3.0=3, ~8094=2...(6) HA2 GLY 44 - HB ILE 38 OK 12 92 - 13 - 1303/2.1=2, 1327/3.2=1...(5) Peak 1296 from cnoeabs.peaks (2.11, 2.11, 34.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 38 + HB ILE 38 OK 100 100 - 100 Peak 1297 from cnoeabs.peaks (0.77, 2.11, 34.06 ppm; 3.42 A): 5 out of 6 assignments used, quality = 1.00: * QG2 ILE 38 + HB ILE 38 OK 100 100 - 100 - 2.1=100 QD2 LEU 20 + HB ILE 38 OK 67 100 - 67 - 2.1/7421=13, 1329/3.2=5...(33) QD1 ILE 22 + HB ILE 38 OK 52 99 - 53 - 577/3.0=6, 581/3.0=5...(24) HG3 LYS 51 + HB ILE 38 OK 48 100 - 48 - 1329/3.2=4, 1321/3.0=4...(24) HG2 LYS 51 + HB ILE 38 OK 48 100 - 48 - 1329/3.2=4, 1321/3.0=4...(24) QD1 LEU 17 - HB ILE 38 OK 12 60 - 20 - 7329/7910=4, 7328/3.2=3...(5) Peak 1298 from cnoeabs.peaks (1.62, 2.11, 34.06 ppm; 3.95 A): 4 out of 13 assignments used, quality = 1.00: * HG12 ILE 38 + HB ILE 38 OK 100 100 - 100 - 3.0=100 HG LEU 20 + HB ILE 38 OK 76 100 - 76 - 2.1/7421=16, 2.1/1297=8...(33) HD3 LYS 21 + HB ILE 38 OK 69 99 - 70 - ~7887=6, 1306/2.1=5...(45) HD2 LYS 21 + HB ILE 38 OK 69 99 - 70 - ~7887=6, 1306/2.1=5...(45) HG3 LYS 21 - HB ILE 38 OK 44 65 - 67 - ~7463=6, 4.0/1295=6...(39) HB2 LYS 51 - HB ILE 38 OK 41 90 - 45 - 3.0/1297=5, 3.0/1297=5...(19) HB3 LEU 29 - HB ILE 38 OK 31 71 - 44 - 3.1/7627=8, 883/3.0=5...(20) HD3 LYS 37 - HB ILE 38 OK 30 99 - 31 - 6497/3.8=4, ~7878=3...(13) HG LEU 62 - HB ILE 38 OK 17 96 - 18 - ~7890=2, ~7879=1...(6) HB3 MET 76 - HB ILE 38 OK 11 98 - 12 - 4.0/7059=2 HG2 ARG 66 - HB ILE 38 lone 9 99 - 9 - HG3 ARG 66 - HB ILE 38 lone 9 97 - 9 - HG3 ARG 31 - HB ILE 38 lone 4 100 - 4 - Peak 1299 from cnoeabs.peaks (0.99, 2.11, 34.06 ppm; 4.00 A): 5 out of 7 assignments used, quality = 1.00: * HG13 ILE 38 + HB ILE 38 OK 100 100 - 100 - 3.0=100 QG2 ILE 19 + HB ILE 38 OK 65 99 - 66 - 1307/2.1=8, 1331/3.2=6...(31) HG13 ILE 22 + HB ILE 38 OK 57 87 - 66 - 569/3.0=8, 574/2.1=7...(26) QD1 LEU 29 + HB ILE 38 OK 54 99 - 55 - 2.1/7627=11, 7639/3.2=9...(20) QG1 VAL 50 + HB ILE 38 OK 51 100 - 51 - 8164/3.0=7, 8177/2.1=6...(20) QG2 VAL 69 - HB ILE 38 OK 20 90 - 22 - 8608=4, 2.1/8615=2...(7) QG1 VAL 81 - HB ILE 38 OK 13 60 - 22 - 3.2/1293=2, 8895=2...(11) Peak 1300 from cnoeabs.peaks (0.57, 2.11, 34.06 ppm; 4.22 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 38 + HB ILE 38 OK 100 100 - 100 - 3.2=100 QD1 LEU 35 + HB ILE 38 OK 73 78 - 93 - 2.1/7910=30, ~7911=22...(25) QG1 VAL 67 - HB ILE 38 OK 33 89 - 36 - 1308/2.1=6, 1324/3.0=5...(11) Peak 1301 from cnoeabs.peaks (8.13, 2.11, 34.06 ppm; 4.05 A): 2 out of 4 assignments used, quality = 0.96: * H ALA 39 + HB ILE 38 OK 94 100 - 94 - 4.4=79, 6507/3.8=29...(15) H HIS 23 + HB ILE 38 OK 43 96 - 45 - 1309/2.1=10, 1333/3.2=8...(9) H ALA 15 - HB ILE 38 OK 24 97 - 25 - 1309/2.1=5, 1333/3.2=4...(7) H ARG 65 - HB ILE 38 lone 6 63 - 9 - 1309/2.1=1, 1333/3.2=1 Peak 1302 from cnoeabs.peaks (6.76, 0.77, 17.58 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 38 + QG2 ILE 38 OK 100 100 - 100 - 4.0=100 Peak 1303 from cnoeabs.peaks (3.62, 0.77, 17.58 ppm; 3.54 A): 3 out of 5 assignments used, quality = 1.00: * HA ILE 38 + QG2 ILE 38 OK 100 100 - 100 - 3.2=100 HA LYS 21 + QG2 ILE 38 OK 62 100 - 62 - 7458/3.2=10, 1295/2.1=6...(28) HA ILE 22 + QG2 ILE 38 OK 56 93 - 60 - 538=8, 3.2/558=6...(24) HA2 GLY 47 - QG2 ILE 38 OK 11 78 - 14 - 8091/3.1=2, 1327/3.2=1...(4) HA2 GLY 44 - QG2 ILE 38 lone 8 92 - 8 - Peak 1304 from cnoeabs.peaks (2.11, 0.77, 17.58 ppm; 3.35 A): 3 out of 8 assignments used, quality = 1.00: * HB ILE 38 + QG2 ILE 38 OK 100 100 - 100 - 2.1=100 HB2 LEU 41 + QG2 ILE 38 OK 58 100 - 58 - 3.1/7890=8, 1388/3.2=7...(26) HB3 GLU 75 + QG2 ILE 38 OK 52 99 - 53 - ~8781=7, ~8783=6...(21) HB2 MET 27 - QG2 ILE 38 OK 23 83 - 28 - 807/2.1=4, ~815=3...(13) QE MET 27 - QG2 ILE 38 OK 23 97 - 23 - 835/2.1=4, 7581/3.1=4...(8) HB3 MET 82 - QG2 ILE 38 OK 17 90 - 19 - 2769/2.1=2, 1291/3.2=1...(4) HB2 MET 82 - QG2 ILE 38 OK 17 89 - 18 - 2761/2.1=1, 1284/3.2=1...(5) HB3 GLU 13 - QG2 ILE 38 lone 6 83 - 7 - 6509/4.3=2 Peak 1305 from cnoeabs.peaks (0.77, 0.77, 17.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 38 + QG2 ILE 38 OK 100 100 - 100 Peak 1306 from cnoeabs.peaks (1.62, 0.77, 17.58 ppm; 3.75 A): 4 out of 13 assignments used, quality = 1.00: * HG12 ILE 38 + QG2 ILE 38 OK 100 100 - 100 - 3.1=100 HG LEU 20 + QG2 ILE 38 OK 76 100 - 76 - ~7421=9, 2.1/425=9...(34) HD3 LYS 21 + QG2 ILE 38 OK 69 99 - 71 - 3.0/7887=9, 3.0/7882=5...(44) HD2 LYS 21 + QG2 ILE 38 OK 69 99 - 71 - 3.0/7887=9, 3.0/7882=5...(44) HG3 LYS 21 - QG2 ILE 38 OK 44 65 - 67 - 3.6/7887=7, 1.8/7882=7...(40) HB2 LYS 51 - QG2 ILE 38 OK 43 90 - 48 - 1.8/1681=5, 1669=4...(22) HD3 LYS 37 - QG2 ILE 38 OK 33 99 - 34 - 3.0/7882=5, 6497/4.0=4...(12) HB3 LEU 29 - QG2 ILE 38 OK 27 71 - 39 - 883/3.1=4, ~7627=4...(18) HG LEU 62 - QG2 ILE 38 OK 20 96 - 20 - 2.1/7890=3, 2.1/7890=3...(7) HB3 MET 76 - QG2 ILE 38 OK 13 98 - 13 - 4.0/6183=2, 1669=1 HG2 ARG 66 - QG2 ILE 38 lone 10 99 - 9 - HG3 ARG 66 - QG2 ILE 38 lone 9 97 - 9 - HG3 ARG 31 - QG2 ILE 38 lone 5 100 - 4 - Peak 1307 from cnoeabs.peaks (0.99, 0.77, 17.58 ppm; 3.46 A): 4 out of 7 assignments used, quality = 1.00: * HG13 ILE 38 + QG2 ILE 38 OK 100 100 - 100 - 3.1=100 QG2 ILE 19 + QG2 ILE 38 OK 62 99 - 63 - 3.2/7890=7, 7396=7...(28) HG13 ILE 22 + QG2 ILE 38 OK 53 87 - 61 - 574=8, 3.2/558=6...(26) QG1 VAL 50 + QG2 ILE 38 OK 49 100 - 49 - 2.1/7881=7, 8177=7...(18) QD1 LEU 29 - QG2 ILE 38 OK 41 99 - 42 - 7639/3.2=7, ~7627=5...(17) QG2 VAL 69 - QG2 ILE 38 OK 13 90 - 15 - 8608/2.1=3, 1331/3.2=1 QG1 VAL 81 - QG2 ILE 38 OK 10 60 - 17 - 3.2/7889=2, 2.1/7885=2...(4) Peak 1308 from cnoeabs.peaks (0.57, 0.77, 17.58 ppm; 3.26 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 38 + QG2 ILE 38 OK 100 100 - 100 - 3.2=100 QD1 LEU 35 + QG2 ILE 38 OK 61 78 - 78 - 2.1/7911=19, ~7910=11...(22) QG1 VAL 67 - QG2 ILE 38 OK 25 89 - 28 - 1300/2.1=3, 2.1/7885=3...(10) Peak 1309 from cnoeabs.peaks (8.13, 0.77, 17.58 ppm; 4.39 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 39 + QG2 ILE 38 OK 100 100 - 100 - 4.3=100 H HIS 23 + QG2 ILE 38 OK 62 96 - 65 - 1301/2.1=10, 1333/3.2=9...(17) H ALA 15 - QG2 ILE 38 OK 29 97 - 29 - 1301/2.1=6, 1333/3.2=5...(6) H ARG 65 - QG2 ILE 38 poor 7 63 - 11 - 1301/2.1=1, 1333/3.2=1...(4) Peak 1310 from cnoeabs.peaks (6.76, 1.62, 26.09 ppm; 3.87 A): 2 out of 3 assignments used, quality = 0.96: * H ILE 38 + HG12 ILE 38 OK 92 100 - 92 - 4.6=58, 1318/1.8=35...(16) H ILE 38 + HG LEU 20 OK 49 84 - 59 - 7417/2.1=17, 6497=8...(19) H ILE 38 - HG3 LYS 21 OK 29 64 - 46 - 6494/4.0=5, 6490=5...(21) Peak 1311 from cnoeabs.peaks (3.62, 1.62, 26.09 ppm; 4.12 A): 6 out of 15 assignments used, quality = 1.00: * HA ILE 38 + HG12 ILE 38 OK 100 100 - 100 - 3.8=100 HA LYS 21 + HG12 ILE 38 OK 65 100 - 65 - 7458/2.1=16, 1303/3.1=9...(21) HA LYS 21 + HG3 LYS 21 OK 63 63 - 100 - 4.0=100 HA ILE 38 + HG LEU 20 OK 57 84 - 67 - ~7417=14, 3.0/1310=9...(19) HA ILE 22 + HG12 ILE 38 OK 50 93 - 53 - 1327/2.1=9, 1303/3.1=8...(15) HA LYS 21 + HG LEU 20 OK 47 84 - 56 - ~6184=8, 434=5, ~6181=5...(22) HA ILE 38 - HG3 LYS 21 OK 37 64 - 58 - 467/1.8=11, 444/2.9=8...(23) HA ILE 22 - HG3 LYS 21 OK 31 54 - 57 - 467/1.8=10, ~453=10...(14) HA ILE 22 - HG LEU 20 OK 20 74 - 27 - 538/2.1=4, 3.0/6207=3...(11) HA2 GLY 47 - HG12 ILE 38 OK 12 78 - 15 - 8091/1.8=3, ~8094=2...(5) HA2 GLY 44 - HG12 ILE 38 lone 9 92 - 9 - 1327/2.1=1, 1303/3.1=1...(4) HA2 GLY 47 - HG LEU 20 poor 7 59 - 11 - ~8096=2, 8098/3.0=1...(5) HA2 GLY 44 - HG3 LYS 21 lone 4 53 - 7 - 456/2.9=1, 467/1.8=1, 444/2.9=1 HA2 GLY 47 - HG3 LYS 21 lone 3 43 - 8 - 8089/2.9=1 HA2 GLY 44 - HG LEU 20 lone 2 72 - 2 - Peak 1312 from cnoeabs.peaks (2.11, 1.62, 26.09 ppm; 3.94 A): 4 out of 24 assignments used, quality = 1.00: * HB ILE 38 + HG12 ILE 38 OK 100 100 - 100 - 3.0=100 HB3 GLU 75 + HG12 ILE 38 OK 67 99 - 68 - ~8781=14, ~8783=12...(19) HB ILE 38 + HG LEU 20 OK 64 84 - 76 - 7421/2.1=16, 1297/2.1=8...(33) HB2 LEU 41 + HG12 ILE 38 OK 50 100 - 50 - 1388/3.8=9, 1304/3.1=7...(15) HB ILE 38 - HG3 LYS 21 OK 44 64 - 69 - ~7463=6, 1295/4.0=6...(40) HB2 MET 27 - HG12 ILE 38 OK 31 83 - 37 - 7578/1.8=5, ~7579=5...(15) QE MET 27 - HG12 ILE 38 OK 26 97 - 27 - 7581/1.8=6, 835/3.0=4...(10) HB3 MET 82 - HG12 ILE 38 OK 18 90 - 19 - 1328/2.1=2, 1320/1.8=2...(9) HB2 MET 82 - HG12 ILE 38 OK 17 89 - 19 - 1328/2.1=2, 1320/1.8=2...(10) HB3 GLU 75 - HG LEU 20 OK 17 83 - 20 - 7421/2.1=5, ~7420=3...(6) HB2 LEU 41 - HG LEU 20 OK 17 83 - 20 - 7421/2.1=4, ~7440=3...(7) HB2 LEU 41 - HG3 LYS 21 OK 11 62 - 17 - 1388/4.0=4, 7969/1.8=2...(6) HB3 GLU 75 - HG3 LYS 21 poor 9 62 - 15 - 2505/4.7=2, ~468=2...(5) QE MET 27 - HG LEU 20 lone 8 78 - 10 - 7421/2.1=3, 7425/2.1=1 HB3 GLU 13 - HG12 ILE 38 lone 6 83 - 7 - HB3 GLU 13 - HG LEU 20 lone 6 63 - 9 - 7421/2.1=2 HB3 MET 82 - HG LEU 20 lone 4 71 - 6 - ~7421=1 HB2 MET 82 - HG LEU 20 lone 4 69 - 6 - 7421/2.1=2 HB2 MET 27 - HG LEU 20 lone 3 63 - 5 - QE MET 27 - HG3 LYS 21 lone 3 58 - 5 - HB2 MET 27 - HG3 LYS 21 lone 2 46 - 5 - HB3 GLU 13 - HG3 LYS 21 lone 2 46 - 4 - HB3 MET 82 - HG3 LYS 21 lone 1 52 - 2 - HB2 MET 82 - HG3 LYS 21 lone 1 50 - 2 - Peak 1313 from cnoeabs.peaks (0.77, 1.62, 26.09 ppm; 3.35 A): 6 out of 18 assignments used, quality = 1.00: * QG2 ILE 38 + HG12 ILE 38 OK 100 100 - 100 - 3.1=100 QD2 LEU 20 + HG LEU 20 OK 84 84 - 100 - 2.1=100 QD2 LEU 20 + HG12 ILE 38 OK 63 100 - 63 - 1329/2.1=7, 1321/1.8=6...(30) QG2 ILE 38 + HG LEU 20 OK 56 84 - 67 - 425/2.1=8, ~7421=7...(31) HG3 LYS 51 + HG12 ILE 38 OK 49 100 - 49 - 1329/2.1=5, 1321/1.8=5...(25) HG2 LYS 51 + HG12 ILE 38 OK 49 100 - 49 - 1329/2.1=5, 1321/1.8=5...(25) QD1 ILE 22 - HG12 ILE 38 OK 44 99 - 44 - 581/1.8=6, 1329/2.1=5...(19) HG2 LYS 51 - HG LEU 20 OK 38 84 - 45 - 425/2.1=5, 401/3.0=4...(19) HG3 LYS 51 - HG LEU 20 OK 38 84 - 45 - 425/2.1=5, 401/3.0=4...(19) QG2 ILE 38 - HG3 LYS 21 OK 37 64 - 59 - 7882/1.8=6, 7887/3.6=6...(31) QD2 LEU 20 - HG3 LYS 21 OK 31 64 - 48 - ~7462=8, 6183/4.7=3...(28) QD1 ILE 22 - HG LEU 20 OK 24 82 - 29 - 425/2.1=3, 392/3.0=3...(15) QD1 LEU 17 - HG LEU 20 OK 18 44 - 41 - ~8972=6, ~301=5, ~285=4...(16) QD1 ILE 22 - HG3 LYS 21 OK 11 61 - 17 - 577/4.0=4, 7490/2.9=3...(6) QD1 LEU 17 - HG3 LYS 21 OK 10 31 - 32 - 7331/3.6=7, 7349/4.7=4...(11) QD1 LEU 17 - HG12 ILE 38 poor 10 60 - 16 - 7328/2.1=4, 7329/7913=2...(4) HG2 LYS 51 - HG3 LYS 21 poor 8 64 - 12 - 6183/4.7=1, 7461/2.9=1 HG3 LYS 51 - HG3 LYS 21 poor 8 63 - 12 - 6183/4.7=1, 7461/2.9=1 Peak 1314 from cnoeabs.peaks (1.62, 1.62, 26.09 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * HG12 ILE 38 + HG12 ILE 38 OK 100 100 - 100 HG LEU 20 + HG LEU 20 OK 84 84 - 100 HG3 LYS 21 - HG3 LYS 21 OK 34 34 - 100 Peak 1315 from cnoeabs.peaks (0.99, 1.62, 26.09 ppm; 3.13 A): 3 out of 21 assignments used, quality = 1.00: * HG13 ILE 38 + HG12 ILE 38 OK 100 100 - 100 - 1.8=100 HG13 ILE 38 + HG LEU 20 OK 53 84 - 62 - 7441/2.1=7, 1322=7...(31) QG2 ILE 19 + HG12 ILE 38 OK 47 99 - 48 - 1331/2.1=5, 1307/3.1=4...(25) QG1 VAL 50 - HG LEU 20 OK 40 84 - 48 - 8164=8, 7441/2.1=6...(19) QD1 LEU 29 - HG12 ILE 38 OK 39 99 - 40 - 7639/2.1=7, ~7642=4...(15) QG2 ILE 19 - HG LEU 20 OK 38 82 - 47 - 7441/2.1=6, 7429/3.7=5...(20) QG1 VAL 50 - HG12 ILE 38 OK 35 100 - 35 - 8164=6, 1331/2.1=4...(14) HG13 ILE 22 - HG12 ILE 38 OK 33 87 - 38 - 574/3.1=4, 569/3.8=4...(19) HG13 ILE 38 - HG3 LYS 21 OK 33 64 - 52 - ~7463=5, 1322=4...(30) QD1 LEU 29 - HG LEU 20 OK 18 82 - 21 - 7441/2.1=3, 897=2...(8) HG13 ILE 22 - HG LEU 20 OK 17 67 - 25 - 7441/2.1=3, 574/2.1=3...(12) QG2 ILE 19 - HG3 LYS 21 poor 9 61 - 15 - 347/2.9=1, 7455/4.7=1...(6) QG2 VAL 69 - HG12 ILE 38 lone 8 90 - 9 - 8608/3.0=2, 1331/2.1=1 QG1 VAL 50 - HG3 LYS 21 poor 7 63 - 12 - 8162/2.9=2, 8164/3.0=1...(6) QD1 LEU 29 - HG3 LYS 21 poor 7 61 - 12 - 897=2, ~7644=2, 2.1/905=1 HG13 ILE 22 - HG3 LYS 21 poor 7 49 - 15 - 569/4.0=3, 4.6/6206=2...(7) QG1 VAL 81 - HG12 ILE 38 lone 6 60 - 10 - QG2 VAL 69 - HG LEU 20 lone 6 71 - 8 - 8609/3.0=1 QG2 VAL 69 - HG3 LYS 21 lone 4 52 - 8 - ~8606=2, ~7450=1 QG1 VAL 81 - HG LEU 20 lone 2 44 - 5 - QG1 VAL 81 - HG3 LYS 21 lone 0 31 - 2 - Peak 1316 from cnoeabs.peaks (0.57, 1.62, 26.09 ppm; 3.54 A): 4 out of 9 assignments used, quality = 1.00: * QD1 ILE 38 + HG12 ILE 38 OK 100 100 - 100 - 2.1=100 QD1 LEU 35 + HG12 ILE 38 OK 64 78 - 82 - ~7912=16, ~7914=15...(21) QD1 ILE 38 + HG LEU 20 OK 59 84 - 69 - 1329/2.1=8, 7434/3.0=8...(31) QD1 LEU 35 + HG LEU 20 OK 47 59 - 80 - ~7439=18, ~7438=14...(26) QD1 ILE 38 - HG3 LYS 21 OK 39 64 - 62 - 7463/1.8=7, 1327/4.0=7...(33) QG1 VAL 67 - HG12 ILE 38 OK 27 89 - 30 - 1324/1.8=5, 1308/3.1=4...(11) QD1 LEU 35 - HG3 LYS 21 OK 23 43 - 53 - 7785/1.8=15, 7458/4.0=7...(19) QG1 VAL 67 - HG LEU 20 OK 15 69 - 22 - 7434/3.0=3, 2278/3.7=3...(9) QG1 VAL 67 - HG3 LYS 21 poor 7 50 - 14 - 8564/3.6=3, 7463/1.8=3...(7) Peak 1317 from cnoeabs.peaks (8.13, 1.62, 26.09 ppm; 4.90 A): 3 out of 12 assignments used, quality = 0.98: * H ALA 39 + HG12 ILE 38 OK 84 100 - 84 - 6507/4.6=33, 1301/3.0=23...(16) H ALA 39 + HG LEU 20 OK 66 84 - 78 - 7410/2.1=24, ~7420=16...(19) H HIS 23 + HG12 ILE 38 OK 55 96 - 57 - 1333/2.1=13, 1325/1.8=12...(8) H ALA 15 - HG12 ILE 38 OK 33 97 - 33 - 1333/2.1=7, 1325/1.8=6...(6) H HIS 23 - HG LEU 20 OK 30 77 - 39 - 6221/3.7=12, 7410/2.1=11...(6) H ALA 15 - HG LEU 20 OK 28 79 - 35 - 7410/2.1=10, 6072/3.7=7...(7) H ALA 39 - HG3 LYS 21 OK 24 64 - 38 - 6508/4.0=6, 4.6/1310=5...(10) H HIS 23 - HG3 LYS 21 OK 16 57 - 29 - 6222/4.7=11, 6225/4.0=8...(4) H ARG 65 - HG12 ILE 38 poor 10 63 - 15 - 1333/2.1=2, 1325/1.8=2...(6) H ALA 15 - HG3 LYS 21 lone 6 59 - 10 - 6195/4.7=3, 6073/2.9=1 H ARG 65 - HG LEU 20 poor 5 46 - 11 - 4.7/6903=3, 6890/5.3=2 H ARG 65 - HG3 LYS 21 lone 2 33 - 5 - 4.6/8496=1 Peak 1318 from cnoeabs.peaks (6.76, 0.99, 26.09 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.93: * H ILE 38 + HG13 ILE 38 OK 93 100 - 93 - 4.6=66, 1326/2.1=35...(15) Peak 1319 from cnoeabs.peaks (3.62, 0.99, 26.09 ppm; 4.95 A): 3 out of 5 assignments used, quality = 1.00: * HA ILE 38 + HG13 ILE 38 OK 100 100 - 100 - 3.8=100 HA LYS 21 + HG13 ILE 38 OK 84 100 - 84 - 7458/2.1=20, 1303/3.1=11...(36) HA ILE 22 + HG13 ILE 38 OK 67 93 - 72 - 1327/2.1=10, 1303/3.1=10...(19) HA2 GLY 47 - HG13 ILE 38 OK 18 78 - 22 - 1.8/8094=4, 8091=4...(8) HA2 GLY 44 - HG13 ILE 38 OK 12 92 - 12 - 1295/3.0=2, 1303/3.1=2...(5) Peak 1320 from cnoeabs.peaks (2.11, 0.99, 26.09 ppm; 3.88 A): 3 out of 8 assignments used, quality = 1.00: * HB ILE 38 + HG13 ILE 38 OK 100 100 - 100 - 3.0=100 HB3 GLU 75 + HG13 ILE 38 OK 67 99 - 67 - ~8781=14, ~8783=12...(23) HB2 LEU 41 + HG13 ILE 38 OK 48 100 - 48 - 1388/3.8=9, 1304/3.1=6...(15) QE MET 27 - HG13 ILE 38 OK 36 97 - 37 - 7581=5, 835/3.0=4...(14) HB2 MET 27 - HG13 ILE 38 OK 35 83 - 43 - 1.8/7579=6, 7578=4...(17) HB3 MET 82 - HG13 ILE 38 OK 18 90 - 19 - 1328/2.1=2, 1304/3.1=2...(7) HB2 MET 82 - HG13 ILE 38 OK 17 89 - 19 - 1328/2.1=2, 1304/3.1=2...(8) HB3 GLU 13 - HG13 ILE 38 lone 6 83 - 7 - Peak 1321 from cnoeabs.peaks (0.77, 0.99, 26.09 ppm; 3.94 A): 5 out of 6 assignments used, quality = 1.00: * QG2 ILE 38 + HG13 ILE 38 OK 100 100 - 100 - 3.1=100 QD2 LEU 20 + HG13 ILE 38 OK 82 100 - 82 - 2.1/7441=11, 1329/2.1=9...(37) HG3 LYS 51 + HG13 ILE 38 OK 66 100 - 66 - 1329/2.1=6, 3.0/8187=5...(37) HG2 LYS 51 + HG13 ILE 38 OK 66 100 - 66 - 1329/2.1=6, 3.0/8187=5...(37) QD1 ILE 22 + HG13 ILE 38 OK 60 99 - 61 - 577/3.8=7, 1329/2.1=6...(20) QD1 LEU 17 - HG13 ILE 38 OK 16 60 - 27 - 7328/2.1=5, 7329/7914=5...(7) Peak 1322 from cnoeabs.peaks (1.62, 0.99, 26.09 ppm; 3.19 A): 4 out of 13 assignments used, quality = 1.00: * HG12 ILE 38 + HG13 ILE 38 OK 100 100 - 100 - 1.8=100 HG LEU 20 + HG13 ILE 38 OK 63 100 - 64 - 2.1/7441=8, 1315=5...(31) HD3 LYS 21 + HG13 ILE 38 OK 54 99 - 55 - 3.0/7894=4, ~7463=4...(36) HD2 LYS 21 + HG13 ILE 38 OK 54 99 - 55 - 3.0/7894=4, ~7463=4...(36) HB2 LYS 51 - HG13 ILE 38 OK 36 90 - 40 - 1.8/8187=4, 3.0/8185=3...(20) HG3 LYS 21 - HG13 ILE 38 OK 34 65 - 51 - ~7463=6, 3.6/7894=4...(30) HB3 LEU 29 - HG13 ILE 38 OK 29 71 - 42 - 1.8/875=6, 883=6...(18) HD3 LYS 37 - HG13 ILE 38 OK 22 99 - 22 - 1330/2.1=2, 6497/4.6=2...(10) HG LEU 62 - HG13 ILE 38 OK 10 96 - 11 - ~7897=1 HB3 MET 76 - HG13 ILE 38 lone 8 98 - 8 - HG2 ARG 66 - HG13 ILE 38 lone 6 99 - 6 - HG3 ARG 66 - HG13 ILE 38 lone 6 97 - 6 - HG3 ARG 31 - HG13 ILE 38 lone 3 100 - 3 - Peak 1323 from cnoeabs.peaks (0.99, 0.99, 26.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 38 + HG13 ILE 38 OK 100 100 - 100 Peak 1324 from cnoeabs.peaks (0.57, 0.99, 26.09 ppm; 3.50 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 38 + HG13 ILE 38 OK 100 100 - 100 - 2.1=100 QD1 LEU 35 + HG13 ILE 38 OK 65 78 - 83 - 2.1/7914=19, ~7912=16...(22) QG1 VAL 67 - HG13 ILE 38 OK 25 89 - 28 - 1308/3.1=4, 1300/3.0=3...(9) Peak 1325 from cnoeabs.peaks (8.13, 0.99, 26.09 ppm; 5.26 A): 2 out of 4 assignments used, quality = 0.96: * H ALA 39 + HG13 ILE 38 OK 87 100 - 87 - 6507/4.6=37, 1301/3.0=25...(18) H HIS 23 + HG13 ILE 38 OK 69 96 - 72 - 1333/2.1=14, 1309/3.1=13...(20) H ALA 15 - HG13 ILE 38 OK 35 97 - 36 - 1333/2.1=7, 1301/3.0=6...(7) H ARG 65 - HG13 ILE 38 poor 9 63 - 14 - 1333/2.1=2, 1301/3.0=2...(6) Peak 1326 from cnoeabs.peaks (6.76, 0.57, 10.58 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.94: * H ILE 38 + QD1 ILE 38 OK 94 100 - 94 - 5.0=55, 1318/2.1=36...(20) Peak 1327 from cnoeabs.peaks (3.62, 0.57, 10.58 ppm; 3.23 A): 3 out of 5 assignments used, quality = 0.95: * HA ILE 38 + QD1 ILE 38 OK 78 100 - 78 - 4.1=49, 3.0/1326=19...(14) HA LYS 21 + QD1 ILE 38 OK 58 100 - 59 - 7458=11, 1303/3.2=6...(30) HA ILE 22 + QD1 ILE 38 OK 40 93 - 43 - 537/2.1=5, 1303/3.2=5...(18) HA2 GLY 47 - QD1 ILE 38 poor 8 78 - 10 - 8091/2.1=2, ~8094=1, 1303/3.2=1 HA2 GLY 44 - QD1 ILE 38 lone 6 92 - 6 - Peak 1328 from cnoeabs.peaks (2.11, 0.57, 10.58 ppm; 3.83 A): 3 out of 8 assignments used, quality = 1.00: * HB ILE 38 + QD1 ILE 38 OK 100 100 - 100 - 3.2=100 HB3 GLU 75 + QD1 ILE 38 OK 76 99 - 76 - 3.0/8781=23, 3.0/8783=20...(22) HB2 LEU 41 + QD1 ILE 38 OK 55 100 - 55 - 1388/4.1=8, 3.1/7897=7...(19) QE MET 27 - QD1 ILE 38 OK 34 97 - 35 - 7581/2.1=5, 3.3/7902=4...(13) HB2 MET 27 - QD1 ILE 38 OK 32 83 - 38 - 7578/2.1=5, 2.8/7902=4...(13) HB3 MET 82 - QD1 ILE 38 OK 20 90 - 22 - 1320/2.1=2, 1304/3.2=2...(9) HB2 MET 82 - QD1 ILE 38 OK 19 89 - 21 - 1320/2.1=2, 1304/3.2=2...(9) HB3 GLU 13 - QD1 ILE 38 lone 8 83 - 10 - 4.0/7871=2 Peak 1329 from cnoeabs.peaks (0.77, 0.57, 10.58 ppm; 3.09 A): 2 out of 6 assignments used, quality = 0.98: * QG2 ILE 38 + QD1 ILE 38 OK 95 100 - 95 - 3.2=90, 4.0/1326=13...(9) QD2 LEU 20 + QD1 ILE 38 OK 57 100 - 57 - 3.1/7434=6, 7438/7912=5...(27) QD1 ILE 22 - QD1 ILE 38 OK 41 99 - 42 - 2.1/8987=5, 581/2.1=5...(17) HG3 LYS 51 - QD1 ILE 38 OK 40 100 - 40 - 1321/2.1=4, 1297/3.2=3...(18) HG2 LYS 51 - QD1 ILE 38 OK 40 100 - 40 - 1321/2.1=4, 1297/3.2=3...(18) QD1 LEU 17 - QD1 ILE 38 OK 12 60 - 19 - 7328=3, 7329/7912=3, 3.9/7334=1 Peak 1330 from cnoeabs.peaks (1.62, 0.57, 10.58 ppm; 3.41 A): 4 out of 13 assignments used, quality = 1.00: * HG12 ILE 38 + QD1 ILE 38 OK 100 100 - 100 - 2.1=100 HG LEU 20 + QD1 ILE 38 OK 67 100 - 67 - 2.1/1329=7, 3.0/7434=7...(31) HD3 LYS 21 + QD1 ILE 38 OK 61 99 - 62 - 3.0/7903=7, 3.0/7463=7...(35) HD2 LYS 21 + QD1 ILE 38 OK 61 99 - 62 - 3.0/7903=7, 3.0/7463=7...(35) HG3 LYS 21 - QD1 ILE 38 OK 39 65 - 60 - 1.8/7463=9, 4.0/7458=7...(33) HD3 LYS 37 - QD1 ILE 38 OK 36 99 - 37 - 3.5/8987=5, 3.5/8987=5...(16) HB2 LYS 51 - QD1 ILE 38 OK 36 90 - 40 - 3.0/1329=4, 3.0/1329=4...(17) HB3 LEU 29 - QD1 ILE 38 OK 27 71 - 38 - 3.1/7642=6, 3.1/7639=5...(15) HG LEU 62 - QD1 ILE 38 OK 13 96 - 13 - 2.1/7897=2, 2.1/7897=1, ~7890=1 HG2 ARG 66 - QD1 ILE 38 lone 9 99 - 9 - 4.8/6919=2 HG3 ARG 66 - QD1 ILE 38 lone 9 97 - 9 - 4.8/6919=2 HB3 MET 76 - QD1 ILE 38 lone 9 98 - 9 - 4.0/7456=1 HG3 ARG 31 - QD1 ILE 38 lone 4 100 - 3 - Peak 1331 from cnoeabs.peaks (0.99, 0.57, 10.58 ppm; 3.37 A): 3 out of 7 assignments used, quality = 1.00: * HG13 ILE 38 + QD1 ILE 38 OK 100 100 - 100 - 2.1=100 QG2 ILE 19 + QD1 ILE 38 OK 57 99 - 58 - 3.1/7898=7, 3.2/7897=6...(26) QD1 LEU 29 + QD1 ILE 38 OK 48 99 - 49 - 7639=7, 2.1/7642=6...(19) HG13 ILE 22 - QD1 ILE 38 OK 41 87 - 47 - 1.8/8987=6, 2.1/1329=5...(19) QG1 VAL 50 - QD1 ILE 38 OK 40 100 - 40 - 8164/2.1=6, 8177/3.2=4...(15) QG2 VAL 69 - QD1 ILE 38 OK 14 90 - 15 - 8608/3.2=2 QG1 VAL 81 - QD1 ILE 38 poor 9 60 - 16 - 3.2/7905=2, 8900/8860=2 Peak 1332 from cnoeabs.peaks (0.57, 0.57, 10.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 38 + QD1 ILE 38 OK 100 100 - 100 Peak 1333 from cnoeabs.peaks (8.13, 0.57, 10.58 ppm; 4.51 A): 3 out of 4 assignments used, quality = 0.94: * H ALA 39 + QD1 ILE 38 OK 83 100 - 83 - 6507/5.0=26, 3.6/1288=20...(20) H HIS 23 + QD1 ILE 38 OK 52 96 - 55 - 1309/3.2=10, 1325/2.1=10...(12) H ALA 15 + QD1 ILE 38 OK 27 97 - 28 - 1325/2.1=5, 1301/3.2=5...(6) H ARG 65 - QD1 ILE 38 poor 7 63 - 12 - 3.0/7906=1, 1325/2.1=1...(4) Peak 1334 from cnoeabs.peaks (8.13, 3.70, 55.86 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 39 + HA ALA 39 OK 100 100 - 100 - 2.9=100 H ALA 15 - HA ALA 39 OK 16 97 - 17 - 1339/2.1=5, 6523/3.6=4...(5) H HIS 23 - HA ALA 39 OK 14 96 - 15 - 1339/2.1=4, 6523/3.6=3...(4) H ARG 65 - HA ALA 39 lone 3 63 - 5 - 6523/3.6=2 Peak 1335 from cnoeabs.peaks (3.70, 3.70, 55.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 39 + HA ALA 39 OK 100 100 - 100 Peak 1336 from cnoeabs.peaks (1.44, 3.70, 55.86 ppm; 3.14 A): 1 out of 8 assignments used, quality = 1.00: * QB ALA 39 + HA ALA 39 OK 100 100 - 100 - 2.1=100 HB3 ARG 16 - HA ALA 39 OK 35 93 - 38 - 6515/2.9=4, 3.0/7927=4...(18) HG LEU 35 - HA ALA 39 OK 13 81 - 16 - 6515/2.9=3, ~6513=2...(8) HG3 LYS 80 - HA ALA 39 OK 12 97 - 13 - 6525/3.6=3, 3.0/7931=1 QB ALA 45 - HA ALA 39 poor 8 76 - 11 - 8062=2, 8065/7935=1, 8017/8006=1 HG3 LYS 84 - HA ALA 39 lone 5 99 - 5 - HG2 LYS 84 - HA ALA 39 lone 5 99 - 5 - QB ALA 79 - HA ALA 39 lone 5 60 - 8 - 1340=1, 1342/3.6=1 Peak 1337 from cnoeabs.peaks (8.39, 3.70, 55.86 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 40 + HA ALA 39 OK 100 100 - 100 - 3.6=100 H VAL 81 - HA ALA 39 OK 37 97 - 38 - 6516/2.9=11, 1342/2.1=10...(8) H ALA 57 - HA ALA 39 OK 10 57 - 18 - 6516/2.9=3, 4.5/6764=3...(7) Peak 1338 from cnoeabs.peaks (3.75, 1.44, 17.36 ppm; 3.15 A): 5 out of 12 assignments used, quality = 0.71: * HA ARG 36 + QB ALA 39 OK 33 100 - 33 - 1125=11, 1124/2.9=9...(8) HA LEU 35 + QB ALA 39 OK 30 99 - 31 - 7809/2.9=7, 1073/7923=5...(11) HA VAL 81 + QB ALA 39 OK 20 96 - 21 - 3.0/1342=4, 6504/2.9=4...(6) HA ILE 19 + QB ALA 39 OK 12 99 - 12 - 6504/2.9=3, 6519/3.6=1 HA GLU 75 + QB ALA 39 OK 12 85 - 14 - 6504/2.9=3, 3.6/7925=2 HA VAL 81 - QB ALA 79 poor 9 51 - 18 - 8879/3.6=4, ~7113=4...(6) HA ALA 57 - QB ALA 39 lone 8 95 - 8 - 6519/3.6=2, 6503/2.9=2 HA GLU 75 - QB ALA 79 poor 7 42 - 15 - 8769/2.9=4, ~7105=2...(6) HA ALA 57 - QB ALA 79 lone 4 50 - 8 - ~7113=1, ~2615=1, 8879/3.6=1 HA ARG 36 - QB ALA 79 lone 3 57 - 6 - 8879/3.6=1, 1125=1 HA ILE 19 - QB ALA 79 lone 2 55 - 4 - HA LEU 35 - QB ALA 79 lone 2 55 - 3 - Peak 1339 from cnoeabs.peaks (8.13, 1.44, 17.36 ppm; 3.21 A): 1 out of 8 assignments used, quality = 1.00: * H ALA 39 + QB ALA 39 OK 100 100 - 100 - 2.9=100 H ALA 15 - QB ALA 39 OK 16 97 - 17 - 6523/3.6=3, 1334/2.1=3...(5) H HIS 23 - QB ALA 39 OK 12 96 - 12 - 1334/2.1=3, 6523/3.6=2...(4) H ALA 39 - QB ALA 79 lone 4 57 - 8 - 6515=1 H ARG 65 - QB ALA 39 lone 3 63 - 5 - 6523/3.6=1 H ALA 15 - QB ALA 79 lone 1 53 - 2 - H HIS 23 - QB ALA 79 lone 1 51 - 1 - H ARG 65 - QB ALA 79 lone 1 29 - 2 - Peak 1340 from cnoeabs.peaks (3.70, 1.44, 17.36 ppm; 3.10 A): 1 out of 8 assignments used, quality = 1.00: * HA ALA 39 + QB ALA 39 OK 100 100 - 100 - 2.1=100 HD2 PRO 11 - QB ALA 39 OK 15 95 - 15 - 6514/2.9=3, ~7934=2...(8) HD2 PRO 11 - QB ALA 79 OK 10 50 - 20 - 23/2.1=3, ~8866=2...(10) HA GLU 75 - QB ALA 39 poor 9 73 - 12 - 6514/2.9=2, 3.6/7925=1 HA2 GLY 58 - QB ALA 39 lone 8 100 - 7 - 6524/3.6=2, 6514/2.9=2, ~1890=1 HA GLU 75 - QB ALA 79 poor 5 35 - 13 - 8769/2.9=3, ~7105=2...(5) HA ALA 39 - QB ALA 79 lone 4 57 - 8 - 1336=1, 3.6/1342=1 HA2 GLY 58 - QB ALA 79 lone 1 57 - 1 - Peak 1341 from cnoeabs.peaks (1.44, 1.44, 17.36 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * QB ALA 39 + QB ALA 39 OK 100 100 - 100 QB ALA 79 - QB ALA 79 OK 28 28 - 100 Peak 1342 from cnoeabs.peaks (8.39, 1.44, 17.36 ppm; 3.88 A): 1 out of 6 assignments used, quality = 1.00: * H GLU 40 + QB ALA 39 OK 100 100 - 100 - 3.6=100 H VAL 81 - QB ALA 39 OK 41 97 - 42 - 6516/2.9=8, 1337/2.1=6...(13) H VAL 81 - QB ALA 79 OK 27 53 - 51 - 7138/3.6=23, 7113/2.9=11...(10) H GLU 40 - QB ALA 79 OK 13 57 - 23 - 7131/3.6=6, 7113/2.9=4...(5) H ALA 57 - QB ALA 39 poor 10 57 - 17 - 6516/2.9=2, 3.0/1338=2...(6) H ALA 57 - QB ALA 79 poor 5 26 - 17 - 7113/2.9=5, 7131/3.6=4...(5) Peak 1343 from cnoeabs.peaks (8.39, 3.87, 58.63 ppm; 3.87 A): 1 out of 9 assignments used, quality = 1.00: * H GLU 40 + HA GLU 40 OK 100 100 - 100 - 3.0=100 H VAL 81 - HA GLU 40 OK 39 97 - 40 - 6537/3.6=8, 1359/2.9=7...(10) H ALA 57 - HA GLU 56 OK 33 33 - 100 - 3.6=100 H GLU 40 - HA GLU 56 OK 27 70 - 39 - 6526=9, 4.0/1360=5...(14) H VAL 81 - HA GLU 56 OK 20 65 - 32 - 7152/3.6=9, 7140/3.9=3...(9) H ALA 57 - HA GLU 40 OK 16 57 - 28 - 6747=4, 4.5/6760=3...(11) H GLU 40 - HA GLU 14 OK 12 68 - 17 - 6523/3.6=4, 6526=3...(5) H VAL 81 - HA GLU 14 lone 2 63 - 3 - H ALA 57 - HA GLU 14 lone 2 32 - 5 - Peak 1344 from cnoeabs.peaks (3.87, 3.87, 58.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLU 40 + HA GLU 40 OK 100 100 - 100 HA GLU 56 + HA GLU 56 OK 66 66 - 100 HA GLU 14 + HA GLU 14 OK 46 46 - 100 Peak 1345 from cnoeabs.peaks (2.20, 3.87, 58.63 ppm; 3.32 A): 2 out of 24 assignments used, quality = 1.00: * HB2 GLU 40 + HA GLU 40 OK 100 100 - 100 - 2.9=100 HG2 GLU 40 + HA GLU 40 OK 82 100 - 82 - 4.1=53, 1366/3.0=14...(13) HG2 GLU 72 - HA GLU 40 OK 23 99 - 24 - 2423/2.9=5, ~2430=3...(11) HB2 GLU 40 - HA GLU 56 OK 23 70 - 33 - 1.8/1360=6, 1352=6...(16) HB2 ARG 16 - HA GLU 40 OK 19 83 - 24 - 7937/4.5=3, 4.3/6100=2...(12) HG2 GLU 40 - HA GLU 56 OK 17 70 - 25 - 1367=5, 1.8/1374=5...(9) HB2 GLU 40 - HA GLU 14 poor 8 68 - 11 - 7278/3.6=2, 1352=2...(5) HG2 GLU 49 - HA GLU 40 lone 8 100 - 7 - ~1619=1 HB2 ARG 16 - HA GLU 14 poor 7 49 - 14 - 7278/3.6=4, 4.1/6085=4 HG2 GLU 40 - HA GLU 14 lone 6 68 - 9 - 7278/3.6=2, 1367=2...(4) HB VAL 50 - HA GLU 40 lone 6 87 - 7 - 7937/4.5=1 HB VAL 78 - HA GLU 40 lone 4 71 - 6 - 6539/3.6=2 HB2 ARG 16 - HA GLU 56 lone 3 51 - 7 - HG2 GLU 49 - HA GLU 56 lone 3 68 - 4 - HB VAL 50 - HA GLU 14 lone 2 52 - 4 - 7278/3.6=1 HG2 GLU 72 - HA GLU 56 lone 2 67 - 3 - HB VAL 50 - HA GLU 56 lone 1 54 - 3 - HG2 GLN 71 - HA GLU 40 lone 1 60 - 2 - HG2 GLU 72 - HA GLU 14 lone 1 65 - 2 - HB VAL 78 - HA GLU 56 lone 1 42 - 3 - HG2 GLU 49 - HA GLU 14 lone 1 66 - 2 - HB VAL 78 - HA GLU 14 lone 1 41 - 2 - HG2 GLN 71 - HA GLU 56 lone 1 35 - 2 - HG2 GLN 71 - HA GLU 14 lone 1 34 - 2 - Peak 1346 from cnoeabs.peaks (2.04, 3.87, 58.63 ppm; 3.30 A): 2 out of 30 assignments used, quality = 1.00: * HB3 GLU 40 + HA GLU 40 OK 100 100 - 100 - 2.9=100 HG3 GLU 56 + HA GLU 56 OK 52 70 - 75 - 3.9=61, 1864/3.0=11...(8) HB2 GLU 72 - HA GLU 40 OK 32 97 - 34 - 1354/2.9=5, 1369/4.1=4...(15) HG3 GLU 56 - HA GLU 40 OK 26 100 - 26 - 1865=4, 1.8/1858=3...(11) HB2 LYS 80 - HA GLU 40 OK 25 98 - 25 - 2645/3.0=5, 1354/2.9=2...(12) HB3 GLU 40 - HA GLU 56 OK 24 70 - 35 - 1360=7, 1.8/1352=5...(16) HG LEU 41 - HA GLU 40 OK 21 100 - 21 - 1406/3.6=8, 1354/2.9=2...(8) HB3 ARG 65 - HA GLU 40 OK 14 81 - 18 - 1354/2.9=2, 6528/3.0=2...(8) HB3 ARG 25 - HA GLU 56 OK 13 68 - 19 - 649/3.0=3, 1855/3.0=2...(8) HB2 LYS 80 - HA GLU 56 OK 12 66 - 19 - 2645/3.6=3, 6738/3.0=2...(6) HB3 MET 27 - HA GLU 40 lone 9 98 - 9 - 6540/3.6=2 HB3 MET 27 - HA GLU 56 poor 8 66 - 13 - 6751/3.6=1, 1.8/1840=1...(6) HB3 LYS 26 - HA GLU 56 poor 7 64 - 11 - 6751/3.6=1, 4.3/1838=1 HG LEU 41 - HA GLU 56 lone 7 70 - 10 - 5.3/6538=2 HB3 GLU 40 - HA GLU 14 lone 6 68 - 9 - 1360=1, 1.8/1352=1...(4) HB3 LYS 26 - HA GLU 40 lone 5 97 - 5 - HB3 ARG 25 - HA GLU 40 lone 5 100 - 5 - HG2 PRO 43 - HA GLU 56 poor 5 44 - 10 - 2.3/1906=2 HG2 PRO 43 - HA GLU 40 lone 4 73 - 5 - 6546/3.6=2 HB3 ARG 65 - HA GLU 14 lone 4 47 - 8 - ~2148=2, 2157/3.0=2 HB3 ARG 65 - HA GLU 56 lone 3 49 - 7 - HB2 GLU 72 - HA GLU 56 lone 3 64 - 4 - HG3 GLU 56 - HA GLU 14 lone 3 68 - 4 - HB3 ARG 25 - HA GLU 14 lone 2 66 - 2 - HG LEU 41 - HA GLU 14 lone 1 68 - 2 - HB3 LYS 26 - HA GLU 14 lone 1 62 - 2 - HG2 PRO 43 - HA GLU 14 lone 1 42 - 3 - HB3 MET 27 - HA GLU 14 lone 1 64 - 2 - HB2 LYS 80 - HA GLU 14 lone 1 64 - 2 - HB2 GLU 72 - HA GLU 14 lone 1 62 - 1 - Peak 1347 from cnoeabs.peaks (2.20, 3.87, 58.63 ppm; 3.32 A): 2 out of 24 assignments used, quality = 1.00: HB2 GLU 40 + HA GLU 40 OK 100 100 - 100 - 2.9=100 * HG2 GLU 40 + HA GLU 40 OK 82 100 - 82 - 4.1=53, 1366/3.0=14...(13) HG2 GLU 72 - HA GLU 40 OK 23 99 - 24 - 2423/2.9=5, ~2430=3...(11) HB2 GLU 40 - HA GLU 56 OK 23 70 - 33 - 1.8/1360=6, 1352=6...(16) HB2 ARG 16 - HA GLU 40 OK 19 83 - 24 - 7937/4.5=3, 4.3/6100=2...(12) HG2 GLU 40 - HA GLU 56 OK 17 70 - 25 - 1367=5, 1.8/1374=5...(9) HB2 GLU 40 - HA GLU 14 poor 8 68 - 11 - 7278/3.6=2, 1352=2...(5) HG2 GLU 49 - HA GLU 40 lone 8 100 - 7 - ~1619=1 HB2 ARG 16 - HA GLU 14 poor 7 49 - 14 - 7278/3.6=4, 4.1/6085=4 HG2 GLU 40 - HA GLU 14 lone 6 68 - 9 - 7278/3.6=2, 1367=2...(4) HB VAL 50 - HA GLU 40 lone 6 87 - 7 - 7937/4.5=1 HB VAL 78 - HA GLU 40 lone 4 71 - 6 - 6539/3.6=2 HB2 ARG 16 - HA GLU 56 lone 3 51 - 7 - HG2 GLU 49 - HA GLU 56 lone 3 68 - 4 - HB VAL 50 - HA GLU 14 lone 2 52 - 4 - 7278/3.6=1 HG2 GLU 72 - HA GLU 56 lone 2 67 - 3 - HB VAL 50 - HA GLU 56 lone 1 54 - 3 - HG2 GLN 71 - HA GLU 40 lone 1 60 - 2 - HG2 GLU 72 - HA GLU 14 lone 1 65 - 2 - HB VAL 78 - HA GLU 56 lone 1 42 - 3 - HG2 GLU 49 - HA GLU 14 lone 1 66 - 2 - HB VAL 78 - HA GLU 14 lone 1 41 - 2 - HG2 GLN 71 - HA GLU 56 lone 1 35 - 2 - HG2 GLN 71 - HA GLU 14 lone 1 34 - 2 - Peak 1348 from cnoeabs.peaks (2.42, 3.87, 58.63 ppm; 4.23 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 40 + HA GLU 40 OK 100 100 - 100 - 4.1=100 HG3 GLU 40 - HA GLU 56 OK 27 70 - 39 - 1374=9, 3.0/1360=7...(11) HG CYS 54 - HA GLU 40 OK 22 89 - 25 - 1364/2.9=6, 1356/2.9=6...(6) HG3 GLU 40 - HA GLU 14 poor 8 68 - 11 - 1374=2, 1.8/1367=2...(6) HG CYS 54 - HA GLU 56 lone 4 56 - 7 - 5.7/6697=3 HG CYS 54 - HA GLU 14 lone 1 54 - 2 - Peak 1349 from cnoeabs.peaks (7.48, 3.87, 58.63 ppm; 4.75 A): 1 out of 12 assignments used, quality = 1.00: * H LEU 41 + HA GLU 40 OK 100 100 - 100 - 3.6=100 H PHE 74 - HA GLU 40 OK 29 99 - 29 - 6531/3.0=7, 1365/2.9=6...(6) H LEU 41 - HA GLU 56 OK 27 70 - 40 - 6538=8, 4.6/1360=6...(9) H HIS 68 - HA GLU 40 OK 27 89 - 30 - 6531/3.0=5, 1365/2.9=4...(12) H GLN 83 - HA GLU 40 OK 16 76 - 21 - 6531/3.0=5, 7921/4.5=3...(6) H LEU 41 - HA GLU 14 OK 12 68 - 18 - 6535/3.6=5, 6538=3...(8) H HIS 68 - HA GLU 56 OK 11 56 - 20 - 6924=3, 4.5/2272=3...(7) H GLN 83 - HA GLU 56 poor 7 46 - 14 - 7171/3.6=4, 8928/4.8=1...(4) H PHE 74 - HA GLU 56 lone 4 68 - 6 - ~914=1 H HIS 68 - HA GLU 14 lone 4 54 - 6 - 6924=1 H PHE 74 - HA GLU 14 lone 2 66 - 4 - H GLN 83 - HA GLU 14 lone 2 44 - 4 - Peak 1350 from cnoeabs.peaks (3.94, 2.20, 29.52 ppm; 4.02 A): 5 out of 6 assignments used, quality = 0.94: HA GLU 72 + HB2 GLU 40 OK 59 100 - 59 - 1358/1.8=11, 7949/3.0=8...(19) HA ARG 16 + HB2 GLU 40 OK 46 99 - 46 - 1358/1.8=7, 7949/3.0=6...(17) HA LEU 17 + HB2 GLU 40 OK 41 96 - 43 - 1358/1.8=7, 1192=6...(14) * HA LYS 37 + HB2 GLU 40 OK 35 100 - 35 - 1191/4.0=7, 1193/1.8=6...(8) HA GLU 49 + HB2 GLU 40 OK 31 89 - 34 - 1590=5, 1358/1.8=4...(14) HA CYS 54 - HB2 GLU 40 OK 19 87 - 21 - 1358/1.8=3, 4.7/1356=3...(9) Peak 1351 from cnoeabs.peaks (8.39, 2.20, 29.52 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 40 + HB2 GLU 40 OK 100 100 - 100 - 4.0=100 H VAL 81 - HB2 GLU 40 OK 36 97 - 37 - 1359/1.8=10, 1366/3.0=8...(7) H ALA 57 - HB2 GLU 40 OK 11 57 - 18 - 3.6/1352=5, 1359/1.8=3...(6) Peak 1352 from cnoeabs.peaks (3.87, 2.20, 29.52 ppm; 4.02 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 40 + HB2 GLU 40 OK 100 100 - 100 - 2.9=100 HA GLU 56 - HB2 GLU 40 OK 42 98 - 43 - 1360/1.8=8, 1374/3.0=5...(17) HA LEU 20 - HB2 GLU 40 OK 21 85 - 25 - 3.7/7956=6, 3.8/7422=3...(10) HA ARG 65 - HB2 GLU 40 OK 14 65 - 22 - 1360/1.8=3, 1374/3.0=2...(9) HA GLU 14 - HB2 GLU 40 OK 12 78 - 15 - 3.6/7278=3, 1360/1.8=2...(7) HA VAL 67 - HB2 GLU 40 OK 12 78 - 15 - 3.6/1357=3, 1360/1.8=2...(6) HA2 GLY 52 - HB2 GLU 40 lone 10 100 - 9 - 1360/1.8=2, 1367/3.0=1...(4) Peak 1353 from cnoeabs.peaks (2.20, 2.20, 29.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 40 + HB2 GLU 40 OK 100 100 - 100 Peak 1354 from cnoeabs.peaks (2.04, 2.20, 29.52 ppm; 2.90 A): 1 out of 10 assignments used, quality = 1.00: * HB3 GLU 40 + HB2 GLU 40 OK 100 100 - 100 - 1.8=100 HB2 GLU 72 - HB2 GLU 40 OK 40 97 - 42 - 2411=6, 1.8/2418=4...(19) HB2 LYS 80 - HB2 GLU 40 OK 17 98 - 18 - 2645/4.0=3, 4.7/1351=2...(7) HG3 GLU 56 - HB2 GLU 40 OK 17 100 - 17 - 1865/2.9=3, 3.9/1352=2...(7) HG LEU 41 - HB2 GLU 40 OK 15 100 - 15 - 1406/4.6=4, 1376/3.0=1...(7) HB3 ARG 65 - HB2 GLU 40 OK 13 81 - 16 - 1376/3.0=1, 1369/3.0=1, ~7951=1 HB3 MET 27 - HB2 GLU 40 lone 5 98 - 5 - HB3 LYS 26 - HB2 GLU 40 lone 3 97 - 3 - HB3 ARG 25 - HB2 GLU 40 lone 3 100 - 3 - HG2 PRO 43 - HB2 GLU 40 lone 2 73 - 3 - Peak 1355 from cnoeabs.peaks (2.20, 2.20, 29.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB2 GLU 40 + HB2 GLU 40 OK 100 100 - 100 Reference assignment not found: HG2 GLU 40 - HB2 GLU 40 Peak 1356 from cnoeabs.peaks (2.42, 2.20, 29.52 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 40 + HB2 GLU 40 OK 100 100 - 100 - 3.0=100 HG CYS 54 - HB2 GLU 40 OK 17 89 - 19 - 1364/1.8=5, 1348/2.9=3...(6) Peak 1357 from cnoeabs.peaks (7.48, 2.20, 29.52 ppm; 4.92 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 41 + HB2 GLU 40 OK 100 100 - 100 - 4.6=100 H PHE 74 - HB2 GLU 40 OK 32 99 - 32 - 1365/1.8=8, 1372/3.0=6...(7) H HIS 68 - HB2 GLU 40 OK 22 89 - 25 - 1365/1.8=5, 6531/4.0=5...(6) H GLN 83 - HB2 GLU 40 OK 14 76 - 18 - 6531/4.0=4, 1365/1.8=3...(6) Peak 1358 from cnoeabs.peaks (3.94, 2.04, 29.52 ppm; 3.99 A): 6 out of 6 assignments used, quality = 0.94: HA GLU 72 + HB3 GLU 40 OK 61 100 - 61 - 1350/1.8=9, 7949/3.0=8...(19) HA ARG 16 + HB3 GLU 40 OK 40 99 - 40 - 1350/1.8=7, 7949/3.0=6...(12) HA LEU 17 + HB3 GLU 40 OK 39 96 - 41 - 1193=7, 1350/1.8=7...(13) * HA LYS 37 + HB3 GLU 40 OK 35 100 - 35 - 1193=8, 1191/4.0=7...(8) HA GLU 49 + HB3 GLU 40 OK 23 89 - 25 - 1350/1.8=5, 7950/3.0=4...(9) HA CYS 54 + HB3 GLU 40 OK 18 87 - 21 - 4.7/1364=3, 1350/1.8=3...(9) Peak 1359 from cnoeabs.peaks (8.39, 2.04, 29.52 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 40 + HB3 GLU 40 OK 100 100 - 100 - 4.0=100 H VAL 81 - HB3 GLU 40 OK 42 97 - 43 - 1351/1.8=10, 1366/3.0=8...(10) H ALA 57 - HB3 GLU 40 OK 15 57 - 26 - 3.6/1360=6, 6747/2.9=3...(10) Peak 1360 from cnoeabs.peaks (3.87, 2.04, 29.52 ppm; 3.76 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 40 + HB3 GLU 40 OK 100 100 - 100 - 2.9=100 HA GLU 56 - HB3 GLU 40 OK 40 98 - 41 - 1352/1.8=7, 1374/3.0=5...(17) HA ARG 65 - HB3 GLU 40 OK 12 65 - 19 - 1352/1.8=2, 1374/3.0=2...(8) HA LEU 20 - HB3 GLU 40 OK 12 85 - 15 - 1352/1.8=3, 6526/4.0=2...(7) HA VAL 67 - HB3 GLU 40 OK 11 78 - 13 - 3.6/1365=2, 1352/1.8=2...(6) HA2 GLY 52 - HB3 GLU 40 lone 9 100 - 8 - 1352/1.8=2, 1367/3.0=1...(4) HA GLU 14 - HB3 GLU 40 poor 8 78 - 11 - 1352/1.8=2, 1367/3.0=1...(4) Peak 1361 from cnoeabs.peaks (2.20, 2.04, 29.52 ppm; 2.66 A): 2 out of 8 assignments used, quality = 1.00: * HB2 GLU 40 + HB3 GLU 40 OK 100 100 - 100 - 1.8=100 HG2 GLU 40 + HB3 GLU 40 OK 79 100 - 79 - 3.0=70, 1367/2.9=7...(7) HG2 GLU 72 - HB3 GLU 40 OK 26 99 - 27 - 2423=5, 1.8/2430=4...(11) HB2 ARG 16 - HB3 GLU 40 OK 13 83 - 15 - 3.0/1358=2, ~1350=1...(6) HG2 GLU 49 - HB3 GLU 40 lone 7 100 - 7 - HB VAL 50 - HB3 GLU 40 lone 3 87 - 4 - HB VAL 78 - HB3 GLU 40 lone 2 71 - 3 - HG2 GLN 71 - HB3 GLU 40 lone 1 60 - 2 - Peak 1362 from cnoeabs.peaks (2.04, 2.04, 29.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 40 + HB3 GLU 40 OK 100 100 - 100 Peak 1363 from cnoeabs.peaks (2.20, 2.04, 29.52 ppm; 2.66 A): 2 out of 8 assignments used, quality = 1.00: HB2 GLU 40 + HB3 GLU 40 OK 100 100 - 100 - 1.8=100 * HG2 GLU 40 + HB3 GLU 40 OK 79 100 - 79 - 3.0=70, 1367/2.9=7...(7) HG2 GLU 72 - HB3 GLU 40 OK 26 99 - 27 - 2423=5, 1.8/2430=4...(11) HB2 ARG 16 - HB3 GLU 40 OK 13 83 - 15 - 3.0/1358=2, ~1350=1...(6) HG2 GLU 49 - HB3 GLU 40 lone 7 100 - 7 - HB VAL 50 - HB3 GLU 40 lone 3 87 - 4 - HB VAL 78 - HB3 GLU 40 lone 2 71 - 3 - HG2 GLN 71 - HB3 GLU 40 lone 1 60 - 2 - Peak 1364 from cnoeabs.peaks (2.42, 2.04, 29.52 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 40 + HB3 GLU 40 OK 100 100 - 100 - 3.0=100 HG CYS 54 - HB3 GLU 40 OK 18 89 - 20 - 1356/1.8=6, 1348/2.9=3...(8) Peak 1365 from cnoeabs.peaks (7.48, 2.04, 29.52 ppm; 4.81 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 41 + HB3 GLU 40 OK 100 100 - 100 - 4.6=100 H PHE 74 - HB3 GLU 40 OK 32 99 - 33 - 1357/1.8=7, 1372/3.0=6...(7) H HIS 68 - HB3 GLU 40 OK 22 89 - 25 - 1357/1.8=5, 6531/4.0=5...(6) H GLN 83 - HB3 GLU 40 OK 14 76 - 19 - 6531/4.0=4, 1357/1.8=3...(6) Peak 1366 from cnoeabs.peaks (8.39, 2.20, 36.00 ppm; 3.96 A): 2 out of 3 assignments used, quality = 0.91: * H GLU 40 + HG2 GLU 40 OK 87 100 - 87 - 4.9=51, 6530/1.8=37...(8) H VAL 81 + HG2 GLU 40 OK 34 97 - 35 - 1373/1.8=10, 1359/3.0=8...(7) H ALA 57 - HG2 GLU 40 poor 9 57 - 17 - 3.6/1367=4, 1373/1.8=3...(6) Peak 1367 from cnoeabs.peaks (3.87, 2.20, 36.00 ppm; 3.83 A): 1 out of 7 assignments used, quality = 0.95: * HA GLU 40 + HG2 GLU 40 OK 95 100 - 95 - 4.1=82, 3.0/1366=19...(13) HA GLU 56 - HG2 GLU 40 OK 29 98 - 30 - 1374/1.8=6, 1360/3.0=6...(10) HA ARG 65 - HG2 GLU 40 OK 13 65 - 19 - 3.9/7953=3, 3.9/7953=3...(9) HA LEU 20 - HG2 GLU 40 OK 12 85 - 14 - 1352/3.0=3, 3.8/7422=2...(7) HA GLU 14 - HG2 GLU 40 poor 9 78 - 11 - 3.6/7278=2, 1352/3.0=2...(5) HA VAL 67 - HG2 GLU 40 poor 8 78 - 10 - 3.6/1372=2, 1374/1.8=2...(5) HA2 GLY 52 - HG2 GLU 40 lone 7 100 - 7 - 1374/1.8=1, 1360/3.0=1 Peak 1368 from cnoeabs.peaks (2.20, 2.20, 36.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HG2 GLU 40 + HG2 GLU 40 OK 100 100 - 100 Reference assignment not found: HB2 GLU 40 - HG2 GLU 40 Peak 1369 from cnoeabs.peaks (2.04, 2.20, 36.00 ppm; 3.03 A): 1 out of 10 assignments used, quality = 1.00: * HB3 GLU 40 + HG2 GLU 40 OK 100 100 - 100 - 3.0=100 HB2 GLU 72 - HG2 GLU 40 OK 39 97 - 41 - 2411=6, 1376/1.8=5...(15) HB2 LYS 80 - HG2 GLU 40 OK 19 98 - 19 - 1376/1.8=3, 4.7/1366=3...(9) HB3 ARG 65 - HG2 GLU 40 OK 13 81 - 17 - 1376/1.8=2, ~7951=2...(7) HG LEU 41 - HG2 GLU 40 OK 13 100 - 13 - 1406/4.9=4, 1376/1.8=2 HG3 GLU 56 - HG2 GLU 40 OK 13 100 - 13 - 3.9/1367=2, 1865/4.1=2...(5) HB3 MET 27 - HG2 GLU 40 lone 4 98 - 4 - HB3 LYS 26 - HG2 GLU 40 lone 4 97 - 4 - HB3 ARG 25 - HG2 GLU 40 lone 3 100 - 3 - HG2 PRO 43 - HG2 GLU 40 lone 2 73 - 3 - Peak 1370 from cnoeabs.peaks (2.20, 2.20, 36.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 40 + HG2 GLU 40 OK 100 100 - 100 Peak 1371 from cnoeabs.peaks (2.42, 2.20, 36.00 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 40 + HG2 GLU 40 OK 100 100 - 100 - 1.8=100 HG CYS 54 - HG2 GLU 40 poor 9 89 - 10 - 1364/3.0=2, 1356/3.0=2...(5) Peak 1372 from cnoeabs.peaks (7.48, 2.20, 36.00 ppm; 5.26 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 41 + HG2 GLU 40 OK 100 100 - 100 - 4.9=100 H PHE 74 - HG2 GLU 40 OK 33 99 - 33 - 1365/3.0=7, 1357/3.0=7...(7) H HIS 68 - HG2 GLU 40 OK 23 89 - 25 - 1365/3.0=5, 1357/3.0=5...(6) H GLN 83 - HG2 GLU 40 OK 15 76 - 19 - 6531/4.9=4, 1365/3.0=3...(6) Peak 1373 from cnoeabs.peaks (8.39, 2.42, 36.00 ppm; 3.86 A): 2 out of 3 assignments used, quality = 0.89: * H GLU 40 + HG3 GLU 40 OK 84 100 - 84 - 4.9=47, 1366/1.8=24...(10) H VAL 81 + HG3 GLU 40 OK 31 97 - 32 - 1366/1.8=9, 1359/3.0=7...(6) H ALA 57 - HG3 GLU 40 poor 9 57 - 16 - 3.6/1374=4, 1366/1.8=3...(6) Peak 1374 from cnoeabs.peaks (3.87, 2.42, 36.00 ppm; 4.05 A): 1 out of 7 assignments used, quality = 0.99: * HA GLU 40 + HG3 GLU 40 OK 99 100 - 99 - 4.1=96, 3.0/6530=30...(12) HA GLU 56 - HG3 GLU 40 OK 34 98 - 35 - 1348=7, 1367/1.8=7...(11) HA ARG 65 - HG3 GLU 40 OK 15 65 - 23 - 3.9/7951=4, 3.9/7951=4...(9) HA LEU 20 - HG3 GLU 40 OK 12 85 - 14 - 1352/3.0=3, 3.8/7427=3...(6) HA VAL 67 - HG3 GLU 40 poor 9 78 - 11 - 3.6/1379=2, 1367/1.8=2...(6) HA GLU 14 - HG3 GLU 40 poor 8 78 - 10 - 1348=2, 1367/1.8=2...(6) HA2 GLY 52 - HG3 GLU 40 lone 7 100 - 7 - 1367/1.8=2, 1360/3.0=1 Peak 1375 from cnoeabs.peaks (2.20, 2.42, 36.00 ppm; 2.63 A): 2 out of 8 assignments used, quality = 1.00: HG2 GLU 40 + HG3 GLU 40 OK 100 100 - 100 - 1.8=100 * HB2 GLU 40 + HG3 GLU 40 OK 79 100 - 79 - 3.0=67, 4.0/6530=9...(9) HG2 GLU 72 - HG3 GLU 40 OK 18 99 - 18 - 2423/3.0=3, 3.0/1376=3...(8) HB2 ARG 16 - HG3 GLU 40 OK 12 83 - 15 - 3.0/7949=2, 1.8/7952=2...(5) HG2 GLU 49 - HG3 GLU 40 lone 5 100 - 5 - HB VAL 50 - HG3 GLU 40 lone 3 87 - 3 - HB VAL 78 - HG3 GLU 40 lone 1 71 - 2 - HG2 GLN 71 - HG3 GLU 40 lone 1 60 - 1 - Peak 1376 from cnoeabs.peaks (2.04, 2.42, 36.00 ppm; 3.46 A): 1 out of 10 assignments used, quality = 1.00: * HB3 GLU 40 + HG3 GLU 40 OK 100 100 - 100 - 3.0=100 HB2 GLU 72 - HG3 GLU 40 OK 41 97 - 43 - 1369/1.8=8, 2.9/7949=6...(19) HB2 LYS 80 - HG3 GLU 40 OK 25 98 - 26 - 1369/1.8=4, 4.7/1373=4...(10) HG LEU 41 - HG3 GLU 40 OK 19 100 - 19 - 5.3/6542=8, 1369/1.8=3...(7) HB3 ARG 65 - HG3 GLU 40 OK 18 81 - 22 - 2.9/7951=4, 2.9/7951=4...(9) HG3 GLU 56 - HG3 GLU 40 OK 17 100 - 17 - 3.9/1374=3, 1865/4.1=3...(6) HB3 MET 27 - HG3 GLU 40 lone 6 98 - 6 - 6540/4.9=1 HB3 LYS 26 - HG3 GLU 40 lone 4 97 - 4 - HB3 ARG 25 - HG3 GLU 40 lone 4 100 - 3 - HG2 PRO 43 - HG3 GLU 40 lone 3 73 - 4 - 6546/4.9=1 Peak 1377 from cnoeabs.peaks (2.20, 2.42, 36.00 ppm; 2.63 A): 2 out of 8 assignments used, quality = 1.00: * HG2 GLU 40 + HG3 GLU 40 OK 100 100 - 100 - 1.8=100 HB2 GLU 40 + HG3 GLU 40 OK 79 100 - 79 - 3.0=67, 4.0/6530=9...(9) HG2 GLU 72 - HG3 GLU 40 OK 18 99 - 18 - 2423/3.0=3, 3.0/1376=3...(8) HB2 ARG 16 - HG3 GLU 40 OK 12 83 - 15 - 3.0/7949=2, 1.8/7952=2...(5) HG2 GLU 49 - HG3 GLU 40 lone 5 100 - 5 - HB VAL 50 - HG3 GLU 40 lone 3 87 - 3 - HB VAL 78 - HG3 GLU 40 lone 1 71 - 2 - HG2 GLN 71 - HG3 GLU 40 lone 1 60 - 1 - Peak 1378 from cnoeabs.peaks (2.42, 2.42, 36.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 40 + HG3 GLU 40 OK 100 100 - 100 Peak 1379 from cnoeabs.peaks (7.48, 2.42, 36.00 ppm; 6.03 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 41 + HG3 GLU 40 OK 100 100 - 100 - 4.9=100 H PHE 74 - HG3 GLU 40 OK 37 99 - 37 - 1372/1.8=9, 1365/3.0=9...(6) H HIS 68 - HG3 GLU 40 OK 27 89 - 30 - 1372/1.8=6, 1357/3.0=6...(6) H GLN 83 - HG3 GLU 40 OK 17 76 - 23 - 6531/4.9=4, 1372/1.8=4...(6) Peak 1380 from cnoeabs.peaks (7.48, 4.23, 54.98 ppm; 3.71 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 41 + HA LEU 41 OK 100 100 - 100 - 2.9=100 H GLN 83 - HA LEU 41 OK 31 76 - 40 - 1389/3.0=6, 1398/3.0=5...(13) H PHE 74 - HA LEU 41 OK 21 99 - 21 - 1389/3.0=4, 1398/3.0=4...(6) H HIS 68 - HA LEU 41 OK 17 89 - 19 - 6551/3.6=5, 1389/3.0=3...(6) Peak 1381 from cnoeabs.peaks (4.23, 4.23, 54.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 41 + HA LEU 41 OK 100 100 - 100 Peak 1382 from cnoeabs.peaks (2.11, 4.23, 54.98 ppm; 3.63 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 41 + HA LEU 41 OK 100 100 - 100 - 3.0=100 HB ILE 38 + HA LEU 41 OK 52 100 - 52 - 6544/2.9=6, 1400/3.0=5...(21) HB2 MET 27 - HA LEU 41 OK 37 92 - 40 - 807/3.0=5, 804/3.7=5...(17) HB3 MET 82 - HA LEU 41 OK 29 97 - 30 - 1400/3.0=3, 4.7/1380=3...(15) HB2 MET 82 - HA LEU 41 OK 23 78 - 29 - 4.7/1380=3, 1400/3.0=2...(16) HB3 GLU 75 - HA LEU 41 OK 19 100 - 19 - 6544/2.9=3, 1400/3.0=3...(10) QE MET 27 - HA LEU 41 OK 19 90 - 21 - 836/3.7=4, 835/3.0=4...(8) HG2 ARG 16 - HA LEU 41 poor 7 68 - 10 - ~7965=2, 6544/2.9=1 HB3 MET 59 - HA LEU 41 lone 5 60 - 8 - HB3 GLU 13 - HA LEU 41 lone 2 71 - 3 - Peak 1383 from cnoeabs.peaks (1.74, 4.23, 54.98 ppm; 3.32 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LEU 41 + HA LEU 41 OK 100 100 - 100 - 3.0=100 HB2 LEU 62 + HA LEU 41 OK 49 100 - 50 - 1392/3.0=6, 3.1/1385=6...(25) HB3 LEU 62 + HA LEU 41 OK 49 100 - 50 - 1392/3.0=6, 3.1/1385=6...(25) HB2 MET 42 - HA LEU 41 OK 22 60 - 36 - 4.8/7983=10, 4.8/8051=6...(13) HB ILE 22 - HA LEU 41 OK 20 96 - 21 - 1392/3.0=3, 6545/2.9=2...(11) HB2 MET 76 - HA LEU 41 lone 5 68 - 7 - Peak 1384 from cnoeabs.peaks (2.04, 4.23, 54.98 ppm; 3.56 A): 1 out of 10 assignments used, quality = 0.98: * HG LEU 41 + HA LEU 41 OK 98 100 - 98 - 3.7=91, 2.1/1415=30...(15) HB3 GLU 40 - HA LEU 41 OK 34 100 - 34 - 6540/2.9=8, ~6542=7...(9) HB3 MET 27 - HA LEU 41 OK 32 97 - 34 - 815/3.0=6, 1.8/1382=4...(14) HG2 PRO 43 - HA LEU 41 OK 30 78 - 38 - 2.3/7983=20, 2.3/8051=12...(6) HB2 LYS 80 - HA LEU 41 OK 25 99 - 25 - 6546/2.9=3, 3.0/8880=3...(13) HB2 GLU 72 - HA LEU 41 OK 13 98 - 13 - 6546/2.9=3, ~6533=2...(6) HB3 ARG 65 - HA LEU 41 OK 12 85 - 14 - 1406/2.9=2, 1426/3.8=2...(6) HG3 GLU 56 - HA LEU 41 OK 11 100 - 11 - 6540/2.9=2, 6555/3.6=2...(6) HB3 LYS 26 - HA LEU 41 lone 7 98 - 7 - HB3 ARG 25 - HA LEU 41 lone 5 99 - 5 - Peak 1385 from cnoeabs.peaks (0.87, 4.23, 54.98 ppm; 2.82 A): 4 out of 6 assignments used, quality = 0.93: * QD2 LEU 41 + HA LEU 41 OK 67 100 - 67 - 3.8=40, 2.1/1384=8...(18) QD1 LEU 41 + HA LEU 41 OK 47 65 - 72 - 3.8=40, 2.1/1415=21...(19) QD2 LEU 62 + HA LEU 41 OK 39 100 - 39 - 1403/3.0=4, 1394/3.0=4...(22) QD1 LEU 62 + HA LEU 41 OK 30 87 - 35 - 2.1/8475=4, 3.1/1383=4...(19) QD1 ILE 19 - HA LEU 41 lone 4 85 - 4 - QD2 LEU 17 - HA LEU 41 lone 2 76 - 3 - Peak 1386 from cnoeabs.peaks (0.90, 4.23, 54.98 ppm; 2.83 A): 4 out of 6 assignments used, quality = 0.94: * QD1 LEU 41 + HA LEU 41 OK 76 100 - 76 - 3.8=40, 2.1/1415=21...(19) QD2 LEU 41 + HA LEU 41 OK 44 65 - 67 - 3.8=40, 2.1/1384=8...(18) QD1 LEU 62 + HA LEU 41 OK 36 98 - 37 - 8477=4, 2.1/8475=4...(19) QG1 VAL 78 + HA LEU 41 OK 30 97 - 32 - 8861/3.0=7, 2.1/7968=4...(11) QD1 ILE 19 - HA LEU 41 lone 5 99 - 5 - QD1 ILE 33 - HA LEU 41 lone 4 97 - 4 - Peak 1387 from cnoeabs.peaks (7.00, 4.23, 54.98 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * H MET 42 + HA LEU 41 OK 100 100 - 100 - 3.6=100 HD22 ASN 34 - HA LEU 41 OK 32 100 - 31 - 6549/2.9=9, 1396/3.0=7...(7) Peak 1388 from cnoeabs.peaks (3.62, 2.11, 43.47 ppm; 4.39 A): 5 out of 5 assignments used, quality = 0.94: * HA ILE 38 + HB2 LEU 41 OK 78 100 - 79 - 7977/3.1=15, 6534/4.0=14...(20) HA ILE 22 + HB2 LEU 41 OK 42 93 - 45 - 1397/1.8=8, 542/3.0=7...(12) HA LYS 21 + HB2 LEU 41 OK 33 100 - 33 - 1397/1.8=5, 7977/3.1=5...(10) HA2 GLY 47 + HB2 LEU 41 OK 22 78 - 28 - 7977/3.1=7, ~8095=5...(7) HA2 GLY 44 + HB2 LEU 41 OK 11 92 - 11 - 1397/1.8=2, 7977/3.1=2...(5) Peak 1389 from cnoeabs.peaks (7.48, 2.11, 43.47 ppm; 3.66 A): 2 out of 4 assignments used, quality = 0.95: * H LEU 41 + HB2 LEU 41 OK 92 100 - 92 - 4.0=76, 1398/1.8=18...(12) H GLN 83 + HB2 LEU 41 OK 36 76 - 47 - 3.0/1390=7, 1398/1.8=6...(16) H PHE 74 - HB2 LEU 41 OK 25 99 - 25 - 1398/1.8=5, 1422/3.1=4...(7) H HIS 68 - HB2 LEU 41 OK 20 89 - 22 - 1398/1.8=4, 6551/4.6=3...(8) Peak 1390 from cnoeabs.peaks (4.23, 2.11, 43.47 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 41 + HB2 LEU 41 OK 100 100 - 100 - 3.0=100 HA GLN 83 - HB2 LEU 41 OK 44 87 - 51 - 1399/1.8=11, 1415/3.1=8...(13) HA ALA 77 - HB2 LEU 41 poor 8 60 - 14 - 1399/1.8=2, 1423/3.1=2...(7) HA SER 86 - HB2 LEU 41 lone 6 76 - 7 - 1399/1.8=1 Peak 1391 from cnoeabs.peaks (2.11, 2.11, 43.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 41 + HB2 LEU 41 OK 100 100 - 100 Peak 1392 from cnoeabs.peaks (1.74, 2.11, 43.47 ppm; 2.93 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LEU 41 + HB2 LEU 41 OK 100 100 - 100 - 1.8=100 HB2 LEU 62 + HB2 LEU 41 OK 50 100 - 50 - 1417/3.1=4, 1383/3.0=4...(29) HB3 LEU 62 + HB2 LEU 41 OK 50 100 - 50 - 1417/3.1=4, 1383/3.0=4...(29) HB ILE 22 - HB2 LEU 41 OK 22 96 - 23 - 3.0/1388=3, ~1397=2...(13) HB2 MET 42 - HB2 LEU 41 OK 17 60 - 28 - 3.8/6553=5, 3.0/7972=4...(15) HB2 MET 76 - HB2 LEU 41 lone 5 68 - 7 - Peak 1393 from cnoeabs.peaks (2.04, 2.11, 43.47 ppm; 3.59 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 41 + HB2 LEU 41 OK 100 100 - 100 - 3.0=100 HB3 MET 27 + HB2 LEU 41 OK 49 97 - 52 - 815=9, 1.8/807=7...(22) HB3 GLU 40 - HB2 LEU 41 OK 28 100 - 28 - 4.6/1389=9, 1384/3.0=4...(7) HG2 PRO 43 - HB2 LEU 41 OK 26 78 - 33 - ~7983=10, ~8051=6...(9) HB2 LYS 80 - HB2 LEU 41 OK 24 99 - 24 - 2634/3.0=3, 1402/1.8=3...(11) HB3 ARG 65 - HB2 LEU 41 OK 19 85 - 23 - 1426/3.1=3, 1402/1.8=3...(10) HG3 GLU 56 - HB2 LEU 41 OK 16 100 - 16 - 1402/1.8=2, 1418/3.1=2...(7) HB2 GLU 72 - HB2 LEU 41 OK 15 98 - 15 - 6546/4.0=2, 2.9/2406=2...(6) HB3 LYS 26 - HB2 LEU 41 lone 9 98 - 9 - 4.3/6310=2 HB3 ARG 25 - HB2 LEU 41 lone 8 99 - 8 - Peak 1394 from cnoeabs.peaks (0.87, 2.11, 43.47 ppm; 3.41 A): 4 out of 6 assignments used, quality = 1.00: * QD2 LEU 41 + HB2 LEU 41 OK 100 100 - 100 - 3.1=100 QD1 LEU 41 + HB2 LEU 41 OK 65 65 - 100 - 3.1=100 QD2 LEU 62 + HB2 LEU 41 OK 62 100 - 62 - 1403/1.8=8, 1385/3.0=6...(30) QD1 LEU 62 + HB2 LEU 41 OK 50 87 - 58 - 1403/1.8=6, 3.1/1392=6...(28) QD1 ILE 19 - HB2 LEU 41 OK 11 85 - 13 - ~9058=1, 1403/1.8=1 QD2 LEU 17 - HB2 LEU 41 lone 6 76 - 8 - ~286=1 Peak 1395 from cnoeabs.peaks (0.90, 2.11, 43.47 ppm; 3.10 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 41 + HB2 LEU 41 OK 99 100 - 99 - 3.1=97, 1404/1.8=13...(11) QD2 LEU 41 + HB2 LEU 41 OK 64 65 - 98 - 3.1=97, 1415/3.0=12...(9) QD1 LEU 62 + HB2 LEU 41 OK 51 98 - 52 - 1404/1.8=6, 3.1/1392=5...(28) QG1 VAL 78 - HB2 LEU 41 OK 43 97 - 45 - 8861/1.8=12, 2.1/7969=6...(13) QD1 ILE 19 - HB2 LEU 41 OK 13 99 - 13 - 1404/1.8=1, ~9058=1 QD1 ILE 33 - HB2 LEU 41 lone 8 97 - 9 - Peak 1396 from cnoeabs.peaks (7.00, 2.11, 43.47 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * H MET 42 + HB2 LEU 41 OK 100 100 - 100 - 4.6=100 HD22 ASN 34 - HB2 LEU 41 OK 41 100 - 41 - 1405/1.8=11, 1387/3.0=10...(7) Peak 1397 from cnoeabs.peaks (3.62, 1.74, 43.47 ppm; 4.91 A): 3 out of 5 assignments used, quality = 0.95: * HA ILE 38 + HB3 LEU 41 OK 82 100 - 82 - 1388/1.8=19, 1292=18...(18) HA ILE 22 + HB3 LEU 41 OK 55 93 - 59 - 1388/1.8=10, 542/3.0=8...(17) HA LYS 21 + HB3 LEU 41 OK 35 100 - 35 - 1388/1.8=8, 7977/3.1=6...(7) HA2 GLY 47 - HB3 LEU 41 OK 26 78 - 33 - 7977/3.1=8, ~8095=6...(8) HA2 GLY 44 - HB3 LEU 41 OK 14 92 - 15 - 1388/1.8=3, 7977/3.1=2...(5) Peak 1398 from cnoeabs.peaks (7.48, 1.74, 43.47 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.98: * H LEU 41 + HB3 LEU 41 OK 98 100 - 98 - 4.0=93, 1389/1.8=22...(12) H GLN 83 - HB3 LEU 41 OK 35 76 - 47 - 1389/1.8=8, 3.0/1399=8...(13) H PHE 74 - HB3 LEU 41 OK 25 99 - 25 - 1389/1.8=6, 1422/3.1=5...(6) H HIS 68 - HB3 LEU 41 OK 21 89 - 23 - 1389/1.8=5, 6551/4.6=4...(8) Peak 1399 from cnoeabs.peaks (4.23, 1.74, 43.47 ppm; 3.79 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 41 + HB3 LEU 41 OK 100 100 - 100 - 3.0=100 HA GLN 83 - HB3 LEU 41 OK 42 87 - 48 - 1390/1.8=9, 1415/3.1=7...(15) HA ALA 77 - HB3 LEU 41 poor 7 60 - 12 - 1390/1.8=2, 1423/3.1=2...(6) HA SER 86 - HB3 LEU 41 lone 5 76 - 6 - 1390/1.8=1 Peak 1400 from cnoeabs.peaks (2.11, 1.74, 43.47 ppm; 2.96 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LEU 41 + HB3 LEU 41 OK 100 100 - 100 - 1.8=100 HB ILE 38 - HB3 LEU 41 OK 43 100 - 43 - 3.0/1292=4, 1416/3.1=4...(20) HB2 MET 27 - HB3 LEU 41 OK 33 92 - 36 - 807/1.8=5, 804/3.0=4...(16) HB3 MET 82 - HB3 LEU 41 OK 25 97 - 25 - 2769/1.8=3, 4.7/1398=2...(14) HB3 GLU 75 - HB3 LEU 41 OK 20 100 - 20 - 1416/3.1=2, 1424/3.1=2...(12) HB2 MET 82 - HB3 LEU 41 OK 19 78 - 24 - 2761/1.8=2, 4.7/1398=2...(13) QE MET 27 - HB3 LEU 41 OK 17 90 - 19 - 835/1.8=4, 836/3.0=3...(8) HG2 ARG 16 - HB3 LEU 41 lone 5 68 - 7 - HB3 MET 59 - HB3 LEU 41 lone 5 60 - 8 - 3.0/1904=1 HB3 GLU 13 - HB3 LEU 41 lone 1 71 - 2 - Peak 1401 from cnoeabs.peaks (1.74, 1.74, 43.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 41 + HB3 LEU 41 OK 100 100 - 100 Peak 1402 from cnoeabs.peaks (2.04, 1.74, 43.47 ppm; 3.78 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 41 + HB3 LEU 41 OK 100 100 - 100 - 3.0=100 HB3 MET 27 + HB3 LEU 41 OK 48 97 - 51 - 815/1.8=9, 1.8/1400=6...(20) HB3 GLU 40 - HB3 LEU 41 OK 30 100 - 30 - 4.6/1398=10, 1384/3.0=4...(8) HG2 PRO 43 - HB3 LEU 41 OK 29 78 - 37 - ~7983=11, ~8051=7...(9) HB2 LYS 80 - HB3 LEU 41 OK 26 99 - 26 - 2634/3.0=3, 1393/1.8=3...(11) HB3 ARG 65 - HB3 LEU 41 OK 23 85 - 27 - 4.0/8538=3, 1426/3.1=3...(11) HG3 GLU 56 - HB3 LEU 41 OK 17 100 - 17 - 1393/1.8=2, 1418/3.1=2...(7) HB2 GLU 72 - HB3 LEU 41 OK 16 98 - 16 - 6546/4.0=2, 1393/1.8=2...(7) HB3 ARG 25 - HB3 LEU 41 lone 8 99 - 8 - 1393/1.8=1 HB3 LYS 26 - HB3 LEU 41 lone 8 98 - 8 - 1393/1.8=1 Peak 1403 from cnoeabs.peaks (0.87, 1.74, 43.47 ppm; 3.29 A): 4 out of 6 assignments used, quality = 1.00: * QD2 LEU 41 + HB3 LEU 41 OK 100 100 - 100 - 3.1=100 QD1 LEU 41 + HB3 LEU 41 OK 65 65 - 100 - 3.1=100 QD2 LEU 62 + HB3 LEU 41 OK 58 100 - 58 - 1394/1.8=7, 2023=6...(28) QD1 LEU 62 + HB3 LEU 41 OK 46 87 - 53 - 1394/1.8=6, 2031=6...(26) QD1 ILE 19 - HB3 LEU 41 OK 10 85 - 12 - 3.2/9058=2, 1394/1.8=1 QD2 LEU 17 - HB3 LEU 41 lone 5 76 - 7 - Peak 1404 from cnoeabs.peaks (0.90, 1.74, 43.47 ppm; 3.03 A): 4 out of 6 assignments used, quality = 0.99: * QD1 LEU 41 + HB3 LEU 41 OK 95 100 - 95 - 3.1=90, 1395/1.8=12...(10) QD2 LEU 41 + HB3 LEU 41 OK 62 65 - 94 - 3.1=90, 1415/3.0=12...(9) QD1 LEU 62 + HB3 LEU 41 OK 48 98 - 49 - 1395/1.8=6, 2031=6...(25) QG1 VAL 78 + HB3 LEU 41 OK 45 97 - 47 - 8861=14, 1395/1.8=5...(14) QD1 ILE 19 - HB3 LEU 41 OK 11 99 - 11 - 3.2/9058=2, 1395/1.8=1 QD1 ILE 33 - HB3 LEU 41 lone 7 97 - 7 - 1395/1.8=1 Peak 1405 from cnoeabs.peaks (7.00, 1.74, 43.47 ppm; 5.83 A): 2 out of 2 assignments used, quality = 1.00: * H MET 42 + HB3 LEU 41 OK 100 100 - 100 - 4.6=100 HD22 ASN 34 + HB3 LEU 41 OK 46 100 - 46 - 1396/1.8=13, 1421/3.1=12...(7) Peak 1406 from cnoeabs.peaks (7.48, 2.04, 25.88 ppm; 3.90 A): 5 out of 8 assignments used, quality = 0.95: * H LEU 41 + HG LEU 41 OK 85 100 - 85 - 5.3=40, 1414/2.1=18...(16) H GLN 83 + HG LEU 41 OK 33 76 - 44 - 1414/2.1=7, 1389/3.0=6...(12) H PHE 74 + HG LEU 41 OK 25 99 - 25 - 1422/2.1=6, 1414/2.1=5...(5) H HIS 68 + HG LEU 41 OK 17 89 - 18 - 1414/2.1=4, 1389/3.0=4...(5) H LEU 41 + HB3 ARG 65 OK 16 70 - 22 - 6546=3, 2.9/1407=2...(13) H PHE 74 - HB3 ARG 65 lone 4 68 - 7 - 7017/3.0=2 H GLN 83 - HB3 ARG 65 lone 4 46 - 8 - 7185/4.3=3 H HIS 68 - HB3 ARG 65 lone 2 56 - 3 - Peak 1407 from cnoeabs.peaks (4.23, 2.04, 25.88 ppm; 4.54 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 41 + HG LEU 41 OK 100 100 - 100 - 3.7=100 HA GLN 83 + HG LEU 41 OK 48 87 - 56 - 1423/2.1=10, 1415/2.1=10...(12) HA LEU 41 - HB3 ARG 65 OK 15 70 - 21 - 2.9/1406=3, 3.8/1426=3...(8) HA ALA 77 - HG LEU 41 OK 10 60 - 17 - 1423/2.1=3, ~8800=2...(8) HA SER 86 - HG LEU 41 lone 6 76 - 8 - 1423/2.1=1, 1390/3.0=1...(4) HA GLN 83 - HB3 ARG 65 lone 4 54 - 8 - 2807/4.3=2, 3.6/2165=1 HA ALA 77 - HB3 ARG 65 lone 2 35 - 7 - HA SER 86 - HB3 ARG 65 lone 2 46 - 5 - Peak 1408 from cnoeabs.peaks (2.11, 2.04, 25.88 ppm; 3.23 A): 2 out of 20 assignments used, quality = 1.00: * HB2 LEU 41 + HG LEU 41 OK 100 100 - 100 - 3.0=100 HB ILE 38 + HG LEU 41 OK 50 100 - 51 - 3.0/8988=6, 1416/2.1=6...(23) HB2 MET 27 - HG LEU 41 OK 41 92 - 46 - 804=9, 807/3.0=4...(20) HB3 GLU 75 - HG LEU 41 OK 27 100 - 27 - 1416/2.1=3, 1424/2.1=3...(11) HB3 MET 82 - HG LEU 41 OK 27 97 - 28 - 1424/2.1=3, 1416/2.1=3...(15) QE MET 27 - HG LEU 41 OK 25 90 - 28 - 836=7, 4.3/804=3...(11) HB2 MET 82 - HG LEU 41 OK 20 78 - 26 - 4.7/1406=2, 1424/2.1=2...(14) HB2 LEU 41 - HB3 ARG 65 OK 13 70 - 19 - 1393=2, 3.1/1426=2...(8) HB3 MET 59 - HG LEU 41 poor 6 60 - 10 - ~8381=1 HG2 ARG 16 - HG LEU 41 lone 6 68 - 9 - ~7984=1 HB3 GLU 13 - HB3 ARG 65 lone 4 42 - 10 - 119/4.0=1 QE MET 27 - HB3 ARG 65 lone 2 57 - 4 - 7558/3.0=2 HB ILE 38 - HB3 ARG 65 lone 2 68 - 3 - HB3 MET 82 - HB3 ARG 65 lone 2 64 - 3 - HB3 GLU 13 - HG LEU 41 lone 2 71 - 2 - HB3 MET 59 - HB3 ARG 65 lone 1 35 - 4 - HB3 GLU 75 - HB3 ARG 65 lone 1 70 - 2 - HB2 MET 27 - HB3 ARG 65 lone 1 59 - 2 - HB2 MET 82 - HB3 ARG 65 lone 1 47 - 2 - HG2 ARG 16 - HB3 ARG 65 lone 0 40 - 1 - Peak 1409 from cnoeabs.peaks (1.74, 2.04, 25.88 ppm; 4.15 A): 3 out of 12 assignments used, quality = 1.00: * HB3 LEU 41 + HG LEU 41 OK 100 100 - 100 - 3.0=100 HB2 LEU 62 + HG LEU 41 OK 73 100 - 73 - 1417/2.1=10, 1425/2.1=9...(33) HB3 LEU 62 + HG LEU 41 OK 73 100 - 73 - 1417/2.1=10, 1425/2.1=9...(33) HB ILE 22 - HG LEU 41 OK 38 96 - 40 - 3.0/542=7, 1425/2.1=5...(15) HB2 MET 42 - HG LEU 41 OK 30 60 - 49 - ~7981=7, ~7972=6...(17) HB3 LEU 41 - HB3 ARG 65 OK 23 70 - 33 - 1402=4, 8538/4.0=4...(13) HB2 LEU 62 - HB3 ARG 65 OK 17 69 - 25 - 8538/4.0=7, ~8532=5...(8) HB3 LEU 62 - HB3 ARG 65 OK 17 69 - 25 - 8538/4.0=7, ~8532=5...(8) HB2 MET 76 - HG LEU 41 OK 10 68 - 15 - 4.2/8797=1, 1425/2.1=1...(4) HB ILE 22 - HB3 ARG 65 lone 5 62 - 8 - 3.0/542=1, ~7492=1 HB2 MET 42 - HB3 ARG 65 lone 2 35 - 6 - 4.8/1479=1, 4.8/1487=1 HB2 MET 76 - HB3 ARG 65 lone 2 40 - 4 - Peak 1410 from cnoeabs.peaks (2.04, 2.04, 25.88 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 41 + HG LEU 41 OK 100 100 - 100 HB3 ARG 65 + HB3 ARG 65 OK 52 52 - 100 Peak 1411 from cnoeabs.peaks (0.87, 2.04, 25.88 ppm; 3.31 A): 3 out of 12 assignments used, quality = 1.00: * QD2 LEU 41 + HG LEU 41 OK 100 100 - 100 - 2.1=100 QD1 LEU 41 + HG LEU 41 OK 65 65 - 100 - 2.1=100 QD2 LEU 62 + HG LEU 41 OK 48 100 - 49 - 1403/3.0=5, 1394/3.0=5...(26) QD1 LEU 62 - HG LEU 41 OK 39 87 - 45 - 1394/3.0=4, 1403/3.0=4...(24) QD2 LEU 41 - HB3 ARG 65 OK 18 70 - 26 - 1418=4, 2.1/1426=3...(12) QD1 LEU 41 - HB3 ARG 65 poor 10 38 - 25 - 2.1/1418=3, 1426=3...(12) QD2 LEU 62 - HB3 ARG 65 poor 9 69 - 14 - 8536/4.0=2, ~8537=2...(5) QD1 ILE 19 - HG LEU 41 lone 8 85 - 9 - QD1 LEU 62 - HB3 ARG 65 poor 7 54 - 14 - 8536/4.0=3, 8537/3.0=2...(4) QD2 LEU 17 - HG LEU 41 lone 6 76 - 8 - ~286=1, ~294=1, ~269=1, ~278=1 QD2 LEU 17 - HB3 ARG 65 lone 3 46 - 7 - QD1 ILE 19 - HB3 ARG 65 lone 2 52 - 4 - 374/4.3=1 Peak 1412 from cnoeabs.peaks (0.90, 2.04, 25.88 ppm; 3.17 A): 2 out of 12 assignments used, quality = 1.00: * QD1 LEU 41 + HG LEU 41 OK 100 100 - 100 - 2.1=100 QD2 LEU 41 + HG LEU 41 OK 65 65 - 100 - 2.1=100 QD1 LEU 62 - HG LEU 41 OK 42 98 - 43 - 1395/3.0=5, 1404/3.0=5...(22) QG1 VAL 78 - HG LEU 41 OK 38 97 - 40 - 8861/3.0=9, ~7974=5...(13) QD1 LEU 41 - HB3 ARG 65 OK 18 70 - 26 - 1426=4, 7985/1.8=3...(10) QD1 ILE 19 - HG LEU 41 lone 9 99 - 9 - 1395/3.0=1, 1404/3.0=1 QD1 LEU 62 - HB3 ARG 65 poor 9 66 - 14 - 8537/3.0=3, 8536/4.0=3...(4) QD2 LEU 41 - HB3 ARG 65 poor 9 38 - 23 - 2.1/1426=3, 1418=3...(10) QD1 ILE 33 - HG LEU 41 lone 7 97 - 7 - QD1 ILE 19 - HB3 ARG 65 lone 3 66 - 4 - 374/4.3=2 QG1 VAL 78 - HB3 ARG 65 lone 2 64 - 4 - QD1 ILE 33 - HB3 ARG 65 lone 2 64 - 3 - Peak 1414 from cnoeabs.peaks (7.48, 0.87, 22.20 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.94: * H LEU 41 + QD2 LEU 41 OK 91 100 - 91 - 4.8=59, 2.9/1415=29...(15) H GLN 83 + QD2 LEU 41 OK 35 76 - 47 - 3.0/1415=8, 1406/2.1=7...(12) H PHE 74 - QD2 LEU 41 OK 28 99 - 28 - 1422/2.1=6, 1406/2.1=5...(7) H HIS 68 - QD2 LEU 41 OK 21 89 - 23 - 1389/3.1=4, 1422/2.1=4...(7) Peak 1415 from cnoeabs.peaks (4.23, 0.87, 22.20 ppm; 2.93 A): 2 out of 4 assignments used, quality = 0.81: * HA LEU 41 + QD2 LEU 41 OK 76 100 - 76 - 3.8=45, 1386/2.1=12...(19) HA GLN 83 + QD2 LEU 41 OK 22 87 - 25 - 1399/3.1=4, 1390/3.1=4...(11) HA ALA 77 - QD2 LEU 41 lone 4 60 - 6 - HA SER 86 - QD2 LEU 41 lone 2 76 - 3 - Peak 1416 from cnoeabs.peaks (2.11, 0.87, 22.20 ppm; 3.41 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 41 + QD2 LEU 41 OK 100 100 - 100 - 3.1=100 HB ILE 38 + QD2 LEU 41 OK 64 100 - 64 - 2.1/7890=11, 3.0/7879=7...(27) HB2 MET 27 - QD2 LEU 41 OK 39 92 - 43 - 804/2.1=7, 1.8/1418=6...(15) HB3 GLU 75 - QD2 LEU 41 OK 36 100 - 36 - 1424/2.1=4, ~7978=3...(16) HB3 MET 82 - QD2 LEU 41 OK 29 97 - 30 - 1424/2.1=3, 1408/2.1=3...(16) HB2 MET 82 - QD2 LEU 41 OK 23 78 - 29 - 4.7/1414=3, 1424/2.1=2...(15) QE MET 27 - QD2 LEU 41 OK 22 90 - 25 - 836/2.1=6, 835/3.1=3...(8) HB3 MET 59 - QD2 LEU 41 poor 10 60 - 16 - 4.1/8379=2, 3.0/8375=2...(4) HG2 ARG 16 - QD2 LEU 41 poor 8 68 - 12 - ~7984=2 HB3 GLU 13 - QD2 LEU 41 lone 2 71 - 3 - Peak 1417 from cnoeabs.peaks (1.74, 0.87, 22.20 ppm; 3.17 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LEU 41 + QD2 LEU 41 OK 100 100 - 100 - 3.1=100 HB2 LEU 62 + QD2 LEU 41 OK 54 100 - 54 - 1425/2.1=6, 2001=5...(26) HB3 LEU 62 + QD2 LEU 41 OK 53 100 - 54 - 1425/2.1=6, 2001=5...(26) HB ILE 22 - QD2 LEU 41 OK 24 96 - 25 - 1425/2.1=3, 3.0/7982=3...(13) HB2 MET 42 - QD2 LEU 41 OK 19 60 - 32 - 3.0/7981=6, 3.8/1421=4...(12) HB2 MET 76 - QD2 LEU 41 lone 6 68 - 8 - Peak 1418 from cnoeabs.peaks (2.04, 0.87, 22.20 ppm; 2.96 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 41 + QD2 LEU 41 OK 100 100 - 100 - 2.1=100 HB3 MET 27 - QD2 LEU 41 OK 30 97 - 31 - 1426/2.1=4, 815/3.1=4...(12) HB3 GLU 40 - QD2 LEU 41 OK 17 100 - 18 - 4.6/1414=5, 1426/2.1=2...(7) HB3 ARG 65 - QD2 LEU 41 OK 17 85 - 21 - 1426/2.1=2, 1411=2...(8) HB2 LYS 80 - QD2 LEU 41 OK 14 99 - 14 - 1426/2.1=2, 2634/3.8=2...(7) HG3 GLU 56 - QD2 LEU 41 OK 11 100 - 11 - 1426/2.1=1, ~7984=1, 3.0/7820=1 HB2 GLU 72 - QD2 LEU 41 OK 10 98 - 11 - 1426/2.1=2 HG2 PRO 43 - QD2 LEU 41 lone 8 78 - 10 - 1384/3.8=2, 1393/3.1=2...(4) HB3 ARG 25 - QD2 LEU 41 lone 5 99 - 5 - HB3 LYS 26 - QD2 LEU 41 lone 4 98 - 4 - Peak 1419 from cnoeabs.peaks (0.87, 0.87, 22.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 41 + QD2 LEU 41 OK 100 100 - 100 Peak 1420 from cnoeabs.peaks (0.90, 0.87, 22.20 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: QD2 LEU 41 + QD2 LEU 41 OK 65 65 - 100 Reference assignment not found: QD1 LEU 41 - QD2 LEU 41 Peak 1421 from cnoeabs.peaks (7.00, 0.87, 22.20 ppm; 6.10 A): 2 out of 2 assignments used, quality = 0.94: * H MET 42 + QD2 LEU 41 OK 89 100 - 89 - 3.6/1415=37, 6549/4.8=34...(12) HD22 ASN 34 + QD2 LEU 41 OK 48 100 - 48 - 1396/3.1=12, 1405/3.1=12...(8) Peak 1422 from cnoeabs.peaks (7.48, 0.90, 25.35 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.96: * H LEU 41 + QD1 LEU 41 OK 96 100 - 96 - 4.8=76, 1414/2.1=21...(15) H GLN 83 - QD1 LEU 41 OK 41 76 - 54 - 3.0/1423=8, 1414/2.1=8...(12) H PHE 74 - QD1 LEU 41 OK 36 99 - 37 - 1414/2.1=7, 1406/2.1=6...(11) H HIS 68 - QD1 LEU 41 OK 22 89 - 25 - 1414/2.1=5, 1389/3.1=4...(5) Peak 1423 from cnoeabs.peaks (4.23, 0.90, 25.35 ppm; 4.59 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 41 + QD1 LEU 41 OK 100 100 - 100 - 3.8=100 HA GLN 83 + QD1 LEU 41 OK 48 87 - 56 - 1415/2.1=10, 1399/3.1=10...(12) HA ALA 77 - QD1 LEU 41 OK 13 60 - 21 - 3.6/7096=5, 3.0/8800=2...(8) HA SER 86 - QD1 LEU 41 lone 6 76 - 8 - 1390/3.1=1, 1407/2.1=1...(4) Peak 1424 from cnoeabs.peaks (2.11, 0.90, 25.35 ppm; 3.41 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 41 + QD1 LEU 41 OK 100 100 - 100 - 3.1=100 HB ILE 38 + QD1 LEU 41 OK 65 100 - 66 - 3.0/7977=10, 2.1/7890=7...(27) HB2 MET 27 - QD1 LEU 41 OK 42 92 - 46 - 804/2.1=7, 1.8/1426=6...(16) HB3 GLU 75 - QD1 LEU 41 OK 37 100 - 38 - 3.0/8786=6, 3.0/7978=6...(13) HB3 MET 82 - QD1 LEU 41 OK 34 97 - 35 - 2.9/8913=4, 1416/2.1=3...(18) HB2 MET 82 - QD1 LEU 41 OK 26 78 - 33 - 2.9/8913=4, 2.9/8912=3...(17) QE MET 27 - QD1 LEU 41 OK 26 90 - 29 - 836/2.1=6, 3.3/7976=4...(9) HB3 MET 59 - QD1 LEU 41 poor 10 60 - 16 - 3.0/8375=2, 4.1/7985=1...(6) HG2 ARG 16 - QD1 LEU 41 poor 9 68 - 13 - 3.0/7984=3, 4.0/8719=1 HB3 GLU 13 - QD1 LEU 41 lone 3 71 - 4 - Peak 1425 from cnoeabs.peaks (1.74, 0.90, 25.35 ppm; 3.54 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LEU 41 + QD1 LEU 41 OK 100 100 - 100 - 3.1=100 HB2 LEU 62 + QD1 LEU 41 OK 64 100 - 64 - 1417/2.1=8, 1392/3.1=6...(36) HB3 LEU 62 + QD1 LEU 41 OK 64 100 - 64 - 1417/2.1=8, 1392/3.1=6...(36) HB ILE 22 - QD1 LEU 41 OK 32 96 - 33 - 3.0/7977=5, 1417/2.1=4...(14) HB2 MET 42 - QD1 LEU 41 OK 26 60 - 43 - 3.0/8027=7, 3.0/8029=6...(17) HB2 MET 76 - QD1 LEU 41 poor 9 68 - 12 - 1.8/7975=1, 3.0/7976=1 Peak 1426 from cnoeabs.peaks (2.04, 0.90, 25.35 ppm; 3.25 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 41 + QD1 LEU 41 OK 100 100 - 100 - 2.1=100 HB3 MET 27 - QD1 LEU 41 OK 38 97 - 40 - 815/3.1=5, 1418/2.1=5...(15) HB3 ARG 65 - QD1 LEU 41 OK 22 85 - 26 - 1.8/7985=3, 3.0/8537=3...(12) HB3 GLU 40 - QD1 LEU 41 OK 21 100 - 21 - 4.6/1422=6, 1418/2.1=3...(7) HB2 LYS 80 - QD1 LEU 41 OK 20 99 - 20 - 3.0/7986=3, 1.8/7985=2...(7) HB2 GLU 72 - QD1 LEU 41 OK 15 98 - 15 - 1418/2.1=2, 2.9/8719=2...(8) HG3 GLU 56 - QD1 LEU 41 OK 13 100 - 13 - 1418/2.1=2, 1.8/7984=2...(5) HG2 PRO 43 - QD1 LEU 41 poor 10 78 - 13 - 1384/3.8=2, 1393/3.1=2...(6) HB3 LYS 26 - QD1 LEU 41 lone 7 98 - 6 - HB3 ARG 25 - QD1 LEU 41 lone 6 99 - 6 - Peak 1427 from cnoeabs.peaks (0.87, 0.90, 25.35 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: QD1 LEU 41 + QD1 LEU 41 OK 65 65 - 100 Reference assignment not found: QD2 LEU 41 - QD1 LEU 41 Peak 1428 from cnoeabs.peaks (0.90, 0.90, 25.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 41 + QD1 LEU 41 OK 100 100 - 100 Peak 1430 from cnoeabs.peaks (7.00, 4.85, 53.33 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * H MET 42 + HA MET 42 OK 100 100 - 100 - 3.0=100 HD22 ASN 34 - HA MET 42 OK 32 100 - 32 - 1437/3.0=6, 1458/3.7=5...(11) Peak 1431 from cnoeabs.peaks (4.85, 4.85, 53.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 42 + HA MET 42 OK 100 100 - 100 Peak 1432 from cnoeabs.peaks (1.71, 4.85, 53.33 ppm; 3.88 A): 1 out of 10 assignments used, quality = 1.00: * HB2 MET 42 + HA MET 42 OK 100 100 - 100 - 3.0=100 HB3 LEU 41 - HA MET 42 OK 25 60 - 42 - ~6553=7, 6554/3.0=7...(16) HB2 MET 76 - HA MET 42 OK 24 100 - 24 - 2535/3.7=4, 3.0/1452=3...(8) HD3 LYS 80 - HA MET 42 OK 19 93 - 20 - 1446/3.0=2, 1460/3.7=2...(12) HB3 LEU 62 - HA MET 42 OK 13 71 - 18 - ~6554=2, 6554/3.0=2...(7) HB2 LEU 62 - HA MET 42 OK 12 68 - 18 - ~6554=2, 6554/3.0=2...(7) HB ILE 22 - HA MET 42 poor 9 89 - 11 - 1460/3.7=2, 6559/3.0=1...(4) HG2 ARG 31 - HA MET 42 lone 5 99 - 5 - HG3 ARG 63 - HA MET 42 lone 5 89 - 5 - HB2 LYS 26 - HA MET 42 lone 3 73 - 4 - 8071/8078=1 Peak 1433 from cnoeabs.peaks (2.27, 4.85, 53.33 ppm; 3.21 A): 2 out of 6 assignments used, quality = 1.00: * HB3 MET 42 + HA MET 42 OK 100 100 - 100 - 3.0=100 HG2 MET 42 + HA MET 42 OK 81 95 - 85 - 3.7=66, 3.3/1466=13...(21) HG2 GLU 56 - HA MET 42 OK 14 78 - 18 - 1445=4, 1449/3.7=2...(6) HG3 GLU 49 - HA MET 42 lone 10 100 - 10 - 8067/8078=1, ~1613=1...(5) HB2 PRO 11 - HA MET 42 poor 9 65 - 14 - ~8000=1, ~8002=1...(5) HG2 GLU 64 - HA MET 42 lone 7 100 - 7 - ~2136=1, ~2122=1, ~2114=1 Peak 1434 from cnoeabs.peaks (2.29, 4.85, 53.33 ppm; 3.21 A): 2 out of 7 assignments used, quality = 0.99: HB3 MET 42 + HA MET 42 OK 95 95 - 100 - 3.0=100 * HG2 MET 42 + HA MET 42 OK 86 100 - 86 - 3.7=66, 3.3/1466=13...(21) HG2 MET 76 - HA MET 42 OK 11 76 - 14 - 1452=3, 1456/3.7=2...(5) HG3 GLU 49 - HA MET 42 lone 8 87 - 9 - 8067/8078=1, ~1613=1, ~1599=1 HG2 GLU 64 - HA MET 42 lone 7 99 - 7 - ~2136=1, 1441/3.0=1...(4) HG3 GLU 14 - HA MET 42 lone 1 78 - 1 - HG2 GLU 14 - HA MET 42 lone 1 78 - 1 - Peak 1435 from cnoeabs.peaks (2.86, 4.85, 53.33 ppm; 4.33 A): 1 out of 5 assignments used, quality = 1.00: * HG3 MET 42 + HA MET 42 OK 100 100 - 100 - 3.7=100 HB3 HIS 68 - HA MET 42 OK 15 71 - 21 - 6562/3.0=4, 1442/3.0=3...(9) HB2 HIS 68 - HA MET 42 OK 14 68 - 20 - 6562/3.0=3, 1442/3.0=3...(9) HE2 LYS 37 - HA MET 42 OK 11 68 - 16 - 6562/3.0=5, 1442/3.0=3...(5) HB3 ASP 73 - HA MET 42 lone 4 60 - 7 - 6562/3.0=1, 1442/3.0=1 Peak 1436 from cnoeabs.peaks (1.91, 4.85, 53.33 ppm; 6.50 A): 4 out of 13 assignments used, quality = 1.00: * QE MET 42 + HA MET 42 OK 100 100 - 100 - 5.4=100 QE MET 82 + HA MET 42 OK 85 93 - 92 - 8923=47, 3.4/8922=43...(14) HB2 PRO 43 + HA MET 42 OK 75 100 - 75 - ~8012=36, ~8046=25...(13) HB2 GLU 56 + HA MET 42 OK 58 96 - 60 - 3.0/1445=9, ~7999=7...(22) HB3 PRO 11 - HA MET 42 OK 44 87 - 51 - ~8002=7, ~8000=7...(19) HB2 MET 59 - HA MET 42 OK 37 99 - 37 - 1505/3.8=12, 1506/3.8=7...(10) HB VAL 81 - HA MET 42 OK 33 73 - 45 - 2730/3.8=11, ~8321=5...(17) HB2 ARG 25 - HA MET 42 OK 30 97 - 32 - 1505/3.8=9, 638/4.8=7...(9) HB ILE 33 - HA MET 42 OK 30 99 - 30 - 1010/8853=6, ~8039=3...(10) HB VAL 67 - HA MET 42 OK 22 98 - 22 - ~7999=6, 6563/3.0=4...(6) HB3 ARG 36 - HA MET 42 OK 14 90 - 15 - 6563/3.0=2, 1443/3.0=2...(4) QE MET 59 - HA MET 42 OK 10 65 - 15 - 1477/3.8=2, 1493/4.8=2...(4) HB2 GLN 71 - HA MET 42 lone 6 63 - 9 - 8699/8853=3 Peak 1437 from cnoeabs.peaks (7.00, 1.71, 34.74 ppm; 4.54 A): 2 out of 2 assignments used, quality = 1.00: * H MET 42 + HB2 MET 42 OK 100 100 - 100 - 3.8=100 HD22 ASN 34 + HB2 MET 42 OK 51 100 - 51 - 1444/1.8=11, 1458/3.0=11...(9) Peak 1438 from cnoeabs.peaks (4.85, 1.71, 34.74 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 42 + HB2 MET 42 OK 100 100 - 100 - 3.0=100 Peak 1439 from cnoeabs.peaks (1.71, 1.71, 34.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 42 + HB2 MET 42 OK 100 100 - 100 Peak 1440 from cnoeabs.peaks (2.27, 1.71, 34.74 ppm; 3.06 A): 2 out of 6 assignments used, quality = 1.00: * HB3 MET 42 + HB2 MET 42 OK 100 100 - 100 - 1.8=100 HG2 MET 42 + HB2 MET 42 OK 95 95 - 100 - 3.0=100 HG2 GLU 56 - HB2 MET 42 OK 16 78 - 20 - 1446=3, 1445/3.0=3...(7) HB2 PRO 11 - HB2 MET 42 OK 12 65 - 18 - 3.0/8001=2, ~8002=2...(6) HG3 GLU 49 - HB2 MET 42 OK 10 100 - 10 - ~1613=2, ~1599=2...(6) HG2 GLU 64 - HB2 MET 42 lone 9 100 - 9 - ~2136=2, ~2122=2, ~2114=1 Peak 1441 from cnoeabs.peaks (2.29, 1.71, 34.74 ppm; 3.06 A): 2 out of 7 assignments used, quality = 1.00: * HG2 MET 42 + HB2 MET 42 OK 100 100 - 100 - 3.0=100 HB3 MET 42 + HB2 MET 42 OK 95 95 - 100 - 1.8=100 HG2 MET 76 - HB2 MET 42 OK 15 76 - 20 - 1456/3.0=3, 1452/3.0=2...(8) HG2 GLU 64 - HB2 MET 42 lone 9 99 - 9 - ~2136=2, ~2122=2, ~2114=1 HG3 GLU 49 - HB2 MET 42 lone 8 87 - 10 - ~1613=2, ~1599=2...(4) HG3 GLU 14 - HB2 MET 42 lone 1 78 - 1 - HG2 GLU 14 - HB2 MET 42 lone 1 78 - 1 - Peak 1442 from cnoeabs.peaks (2.86, 1.71, 34.74 ppm; 4.12 A): 1 out of 5 assignments used, quality = 1.00: * HG3 MET 42 + HB2 MET 42 OK 100 100 - 100 - 3.0=100 HB3 HIS 68 - HB2 MET 42 OK 14 71 - 20 - 1449/1.8=3, 1435/3.0=3...(8) HE2 LYS 37 - HB2 MET 42 OK 13 68 - 20 - 6562/3.8=3, 1449/1.8=3...(8) HB2 HIS 68 - HB2 MET 42 OK 13 68 - 19 - 1449/1.8=3, 1435/3.0=3...(8) HB3 ASP 73 - HB2 MET 42 lone 5 60 - 8 - 1449/1.8=1, 6562/3.8=1 Peak 1443 from cnoeabs.peaks (1.91, 1.71, 34.74 ppm; 4.33 A): 2 out of 13 assignments used, quality = 1.00: * QE MET 42 + HB2 MET 42 OK 100 100 - 100 - 4.3=100 QE MET 82 + HB2 MET 42 OK 63 93 - 68 - 8923/3.0=31, 8917/1.8=15...(12) HB2 GLU 56 - HB2 MET 42 OK 33 96 - 35 - 1846/1.8=4, ~1445=3...(17) HB3 PRO 11 - HB2 MET 42 OK 32 87 - 36 - 3.0/8001=5, ~8002=4...(20) HB VAL 81 - HB2 MET 42 OK 21 73 - 29 - 2730/4.8=5, ~8321=3...(13) HB2 PRO 43 - HB2 MET 42 OK 20 100 - 20 - 6563/3.8=3, ~8013=3...(7) HB2 MET 59 - HB2 MET 42 OK 19 99 - 19 - 1505/4.8=5, 1506/4.8=3...(7) HB ILE 33 - HB2 MET 42 OK 18 99 - 19 - 3.2/8039=3, 1464/3.0=2...(8) HB2 ARG 25 - HB2 MET 42 OK 14 97 - 15 - 1505/4.8=4, 1485/4.8=2 HB3 ARG 36 - HB2 MET 42 OK 13 90 - 14 - 4.6/7990=5 HB VAL 67 - HB2 MET 42 OK 12 98 - 12 - 6563/3.8=2, 1464/3.0=1...(4) QE MET 59 - HB2 MET 42 lone 6 65 - 8 - 1942/4.3=1 HB2 GLN 71 - HB2 MET 42 lone 2 63 - 4 - Peak 1444 from cnoeabs.peaks (7.00, 2.27, 34.74 ppm; 4.81 A): 2 out of 4 assignments used, quality = 1.00: * H MET 42 + HB3 MET 42 OK 100 100 - 100 - 3.8=100 HD22 ASN 34 + HB3 MET 42 OK 55 100 - 55 - 1437/1.8=14, 1458/3.0=12...(8) H MET 42 - HG2 GLU 56 OK 25 78 - 33 - 3.0/1445=7, 7999/3.9=6...(9) HD22 ASN 34 - HG2 GLU 56 lone 6 77 - 8 - 7770/3.0=2, 7946/3.9=1 Peak 1445 from cnoeabs.peaks (4.85, 2.27, 34.74 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 42 + HB3 MET 42 OK 100 100 - 100 - 3.0=100 HA MET 42 - HG2 GLU 56 OK 22 78 - 28 - 3.0/1444=3, 3.7/1449=3...(14) Peak 1446 from cnoeabs.peaks (1.71, 2.27, 34.74 ppm; 3.10 A): 1 out of 20 assignments used, quality = 1.00: * HB2 MET 42 + HB3 MET 42 OK 100 100 - 100 - 1.8=100 HB2 MET 76 - HB3 MET 42 OK 21 100 - 21 - 2535/3.0=3, 1460/3.0=2...(7) HB3 LEU 41 - HB3 MET 42 OK 18 60 - 30 - 4.6/6560=6, ~7972=4...(14) HB2 MET 42 - HG2 GLU 56 OK 16 78 - 20 - 1440=3, 3.0/1445=3...(7) HD3 LYS 80 - HB3 MET 42 OK 16 93 - 17 - 3.0/8041=2, 1432/3.0=2...(6) HD3 LYS 80 - HG2 GLU 56 OK 10 67 - 15 - ~8326=2, 2693/1.8=2...(4) HB3 LEU 62 - HB3 MET 42 poor 9 71 - 12 - 6554/3.8=1, 3.1/8044=1...(4) HB2 LEU 62 - HB3 MET 42 poor 8 68 - 12 - 6554/3.8=1, 3.1/8044=1...(4) HB ILE 22 - HB3 MET 42 lone 8 89 - 9 - 1460/3.0=1 HG3 ARG 63 - HG2 GLU 56 poor 8 63 - 13 - 2079/3.0=2, ~1867=2...(5) HG2 ARG 31 - HB3 MET 42 lone 5 99 - 5 - HG3 ARG 63 - HB3 MET 42 lone 4 89 - 4 - HB3 LEU 41 - HG2 GLU 56 lone 3 40 - 8 - 4.6/1444=1 HB2 LYS 26 - HG2 GLU 56 lone 3 50 - 5 - 707/1.8=1 HB2 MET 76 - HG2 GLU 56 lone 2 77 - 3 - 8789/8402=1 HB3 LEU 62 - HG2 GLU 56 lone 2 48 - 5 - 4.6/1857=1 HB2 LEU 62 - HG2 GLU 56 lone 2 46 - 5 - 4.6/1857=1 HB2 LYS 26 - HB3 MET 42 lone 2 73 - 3 - HG2 ARG 31 - HG2 GLU 56 lone 2 76 - 3 - HB ILE 22 - HG2 GLU 56 lone 2 63 - 3 - Peak 1447 from cnoeabs.peaks (2.27, 2.27, 34.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 MET 42 + HB3 MET 42 OK 100 100 - 100 HG2 GLU 56 + HG2 GLU 56 OK 54 54 - 100 Peak 1448 from cnoeabs.peaks (2.29, 2.27, 34.74 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: HB3 MET 42 + HB3 MET 42 OK 95 95 - 100 Reference assignment not found: HG2 MET 42 - HB3 MET 42 Peak 1449 from cnoeabs.peaks (2.86, 2.27, 34.74 ppm; 4.14 A): 1 out of 10 assignments used, quality = 1.00: * HG3 MET 42 + HB3 MET 42 OK 100 100 - 100 - 3.0=100 HG3 MET 42 - HG2 GLU 56 OK 23 78 - 29 - 3.7/1445=5, 3.0/1446=3...(13) HE2 LYS 37 - HB3 MET 42 OK 15 68 - 23 - 3.9/8042=4, 1442/1.8=4...(8) HB3 HIS 68 - HB3 MET 42 OK 15 71 - 21 - 1442/1.8=4, 1435/3.0=3...(8) HB2 HIS 68 - HB3 MET 42 OK 14 68 - 20 - 1442/1.8=3, 1435/3.0=3...(8) HB3 ASP 73 - HB3 MET 42 lone 5 60 - 8 - 1442/1.8=1, 6562/3.8=1 HE2 LYS 37 - HG2 GLU 56 lone 3 46 - 6 - 3.9/8042=1 HB3 HIS 68 - HG2 GLU 56 lone 2 48 - 4 - HB2 HIS 68 - HG2 GLU 56 lone 2 46 - 4 - HB3 ASP 73 - HG2 GLU 56 lone 1 40 - 2 - Peak 1450 from cnoeabs.peaks (1.91, 2.27, 34.74 ppm; 3.53 A): 3 out of 26 assignments used, quality = 0.98: * QE MET 42 + HB3 MET 42 OK 83 100 - 83 - 4.3=57, 1466/3.0=17...(14) HB2 GLU 56 + HG2 GLU 56 OK 70 70 - 100 - 3.0=100 QE MET 82 + HB3 MET 42 OK 53 93 - 56 - 8923/3.0=21, 8917=11...(13) HB3 ARG 36 - HG2 GLU 56 OK 28 64 - 44 - ~1867=5, 1846=5...(21) HB2 GLU 56 - HB3 MET 42 OK 25 96 - 26 - 1846=3, 3.0/1868=2...(14) HB3 PRO 11 - HB3 MET 42 OK 22 87 - 25 - 3.0/8002=3, 1443/1.8=2...(10) HB VAL 81 - HG2 GLU 56 OK 22 50 - 43 - ~8320=10, 2.1/8321=7...(16) HB2 MET 59 - HG2 GLU 56 OK 18 75 - 24 - 1906/3.9=5, ~1922=3...(11) HB2 ARG 25 - HG2 GLU 56 OK 17 71 - 24 - 640/1.8=3, ~8309=3...(13) QE MET 42 - HG2 GLU 56 OK 16 78 - 20 - 1468=3, 3.3/1449=3...(6) HB2 PRO 43 - HB3 MET 42 OK 14 100 - 14 - 6563/3.8=2, ~8013=2...(6) HB ILE 33 - HB3 MET 42 OK 14 99 - 14 - 3.2/8044=2, 1464/3.0=1...(5) HB VAL 81 - HB3 MET 42 OK 13 73 - 18 - 2730/4.8=3, 2.1/8321=2...(7) HB3 PRO 11 - HG2 GLU 56 OK 13 61 - 21 - ~1868=3, 50=2, ~1846=2...(8) HB2 MET 59 - HB3 MET 42 OK 12 99 - 13 - 1505/4.8=3, 1506/4.8=2 HB2 PRO 43 - HG2 GLU 56 OK 12 78 - 15 - 1906/3.9=1, 1866/1.8=1 HB2 ARG 25 - HB3 MET 42 lone 9 97 - 10 - 1505/4.8=2, 1485/4.8=2 QE MET 82 - HG2 GLU 56 poor 8 67 - 12 - 8917=2, 8923/1445=1 HB VAL 67 - HG2 GLU 56 poor 8 73 - 11 - 2272/3.9=2, ~1865=1 HB VAL 67 - HB3 MET 42 lone 8 98 - 8 - 6563/3.8=1 HB3 ARG 36 - HB3 MET 42 lone 7 90 - 8 - QE MET 59 - HG2 GLU 56 poor 7 44 - 16 - 8377/3.9=4, 1942/3.0=3...(7) HB ILE 33 - HG2 GLU 56 lone 4 75 - 5 - QE MET 59 - HB3 MET 42 lone 4 65 - 6 - HB2 GLN 71 - HB3 MET 42 lone 2 63 - 3 - HB2 GLN 71 - HG2 GLU 56 lone 2 42 - 4 - Peak 1451 from cnoeabs.peaks (7.00, 2.29, 32.22 ppm; 4.63 A): 2 out of 4 assignments used, quality = 0.98: * H MET 42 + HG2 MET 42 OK 96 100 - 96 - 4.9=84, 6562/1.8=29...(12) HD22 ASN 34 + HG2 MET 42 OK 45 100 - 45 - 1458/1.8=13, 1437/3.0=11...(7) H MET 42 - HG2 MET 76 OK 15 68 - 21 - 3.0/1452=5, 6559/3.0=3...(7) HD22 ASN 34 - HG2 MET 76 lone 3 68 - 5 - Peak 1452 from cnoeabs.peaks (4.85, 2.29, 32.22 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 42 + HG2 MET 42 OK 100 100 - 100 - 3.7=100 HA MET 42 - HG2 MET 76 OK 14 68 - 21 - 1432/3.0=3, 3.7/1456=3...(8) Peak 1453 from cnoeabs.peaks (1.71, 2.29, 32.22 ppm; 3.78 A): 2 out of 20 assignments used, quality = 1.00: * HB2 MET 42 + HG2 MET 42 OK 100 100 - 100 - 3.0=100 HB2 MET 76 + HG2 MET 76 OK 67 67 - 100 - 3.0=100 HB2 MET 76 - HG2 MET 42 OK 36 100 - 36 - 2535=6, 1460/1.8=5...(15) HB3 LEU 41 - HG2 MET 42 OK 28 60 - 46 - 4.6/1451=9, ~7972=8...(13) HD3 LYS 80 - HG2 MET 42 OK 22 93 - 23 - 1460/1.8=3, 1446/3.0=2...(11) HG2 ARG 31 - HG2 MET 76 OK 22 66 - 33 - 957/3.0=4, 960/4.9=3...(18) HB2 MET 42 - HG2 MET 76 OK 20 68 - 30 - 3.0/1456=4, 1441=3...(16) HB ILE 22 - HG2 MET 42 OK 15 89 - 17 - 1460/1.8=2, 1467/3.3=2...(6) HD3 LYS 80 - HG2 MET 76 OK 15 58 - 26 - 2692/3.9=4, 2542/3.0=3...(10) HB3 LEU 62 - HG2 MET 42 OK 14 71 - 20 - 3.1/8029=2, 1460/1.8=2...(8) HB2 LEU 62 - HG2 MET 42 OK 14 68 - 20 - 3.1/8029=2, 1460/1.8=2...(8) HB3 LEU 62 - HG2 MET 76 OK 13 41 - 31 - ~8478=3, 2542/3.0=2...(13) HB2 LEU 62 - HG2 MET 76 OK 12 39 - 31 - ~8478=3, 2542/3.0=2...(13) HG2 ARG 31 - HG2 MET 42 lone 7 99 - 7 - HB ILE 22 - HG2 MET 76 lone 5 54 - 10 - 7063/4.9=1 HG3 ARG 63 - HG2 MET 42 lone 5 89 - 5 - HB3 LEU 41 - HG2 MET 76 poor 4 34 - 12 - 4.6/1451=1, 3.1/8029=1 HB2 LYS 26 - HG2 MET 76 lone 4 42 - 8 - ~8797=1 HB2 LYS 26 - HG2 MET 42 lone 3 73 - 4 - HG3 ARG 63 - HG2 MET 76 lone 3 54 - 5 - Peak 1454 from cnoeabs.peaks (2.27, 2.29, 32.22 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: HG2 MET 42 + HG2 MET 42 OK 95 95 - 100 Reference assignment not found: HB3 MET 42 - HG2 MET 42 Peak 1455 from cnoeabs.peaks (2.29, 2.29, 32.22 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 42 + HG2 MET 42 OK 100 100 - 100 HG2 MET 76 - HG2 MET 76 OK 44 44 - 100 Peak 1456 from cnoeabs.peaks (2.86, 2.29, 32.22 ppm; 2.99 A): 1 out of 10 assignments used, quality = 1.00: * HG3 MET 42 + HG2 MET 42 OK 100 100 - 100 - 1.8=100 HG3 MET 42 - HG2 MET 76 OK 15 68 - 21 - 1462=4, 1460/3.0=2...(9) HB3 HIS 68 - HG2 MET 42 poor 8 71 - 11 - 1442/3.0=1, 1470/3.3=1...(4) HE2 LYS 37 - HG2 MET 42 poor 7 68 - 11 - 3.9/8033=2, 1442/3.0=1...(5) HB2 HIS 68 - HG2 MET 42 poor 7 68 - 11 - 1442/3.0=1, 1470/3.3=1...(4) HB3 ASP 73 - HG2 MET 42 lone 2 60 - 4 - HB3 ASP 73 - HG2 MET 76 lone 1 34 - 3 - HE2 LYS 37 - HG2 MET 76 lone 1 39 - 1 - HB3 HIS 68 - HG2 MET 76 lone 0 41 - 1 - HB2 HIS 68 - HG2 MET 76 lone 0 39 - 1 - Peak 1457 from cnoeabs.peaks (1.91, 2.29, 32.22 ppm; 3.58 A): 2 out of 26 assignments used, quality = 1.00: * QE MET 42 + HG2 MET 42 OK 100 100 - 100 - 3.3=100 QE MET 82 + HG2 MET 42 OK 48 93 - 52 - 8923/3.7=18, 8917/3.0=8...(14) HB3 PRO 11 - HG2 MET 42 OK 24 87 - 28 - 3.0/8003=3, 1464/1.8=3...(9) HB2 PRO 43 - HG2 MET 42 OK 23 100 - 23 - 3.0/8013=3, ~8008=3...(10) HB2 GLU 56 - HG2 MET 42 OK 20 96 - 21 - 1464/1.8=2, 1846/3.0=2...(6) HB ILE 33 - HG2 MET 42 OK 16 99 - 16 - 3.2/8029=2, 1464/1.8=2...(5) QE MET 42 - HG2 MET 76 OK 15 68 - 23 - 1469=3, 3.3/1456=3...(9) HB VAL 81 - HG2 MET 42 OK 15 73 - 21 - ~8021=6, 1464/1.8=2...(5) HB2 MET 59 - HG2 MET 76 OK 15 65 - 23 - 1911/1.8=3, ~1920=2...(13) HB2 MET 59 - HG2 MET 42 lone 9 99 - 9 - 1443/3.0=1 HB VAL 67 - HG2 MET 42 lone 9 98 - 9 - 1464/1.8=1 HB2 ARG 25 - HG2 MET 76 poor 7 62 - 11 - ~8797=3, 642/3.4=1 HB2 ARG 25 - HG2 MET 42 lone 6 97 - 7 - HB3 ARG 36 - HG2 MET 42 lone 6 90 - 6 - HB3 PRO 11 - HG2 MET 76 lone 5 52 - 9 - 7250/4.9=3 QE MET 59 - HG2 MET 42 lone 4 65 - 5 - 1942/3.3=1 QE MET 59 - HG2 MET 76 lone 4 37 - 10 - 1944/1.8=2, 3.4/2560=1, ~1936=1 HB2 PRO 43 - HG2 MET 76 lone 3 68 - 4 - HB2 GLN 71 - HG2 MET 42 lone 3 63 - 4 - ~8015=1 HB2 GLU 56 - HG2 MET 76 lone 2 61 - 4 - QE MET 82 - HG2 MET 76 lone 2 58 - 3 - 8923/1452=1 HB ILE 33 - HG2 MET 76 lone 1 65 - 2 - HB VAL 81 - HG2 MET 76 lone 1 42 - 2 - HB VAL 67 - HG2 MET 76 lone 1 64 - 1 - HB3 ARG 36 - HG2 MET 76 lone 1 55 - 1 - HB2 GLN 71 - HG2 MET 76 lone 0 35 - 1 - Peak 1458 from cnoeabs.peaks (7.00, 2.86, 32.22 ppm; 4.49 A): 2 out of 2 assignments used, quality = 0.97: * H MET 42 + HG3 MET 42 OK 95 100 - 95 - 4.9=76, 1451/1.8=23...(17) HD22 ASN 34 + HG3 MET 42 OK 45 100 - 45 - 1437/3.0=11, 1451/1.8=11...(11) Peak 1459 from cnoeabs.peaks (4.85, 2.86, 32.22 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 42 + HG3 MET 42 OK 100 100 - 100 - 3.7=100 Peak 1460 from cnoeabs.peaks (1.71, 2.86, 32.22 ppm; 4.06 A): 1 out of 10 assignments used, quality = 1.00: * HB2 MET 42 + HG3 MET 42 OK 100 100 - 100 - 3.0=100 HB2 MET 76 - HG3 MET 42 OK 37 100 - 37 - 2535/1.8=7, 3.0/1456=4...(14) HB3 LEU 41 - HG3 MET 42 OK 35 60 - 58 - 4.6/6562=13, 1.8/7972=11...(21) HD3 LYS 80 - HG3 MET 42 OK 24 93 - 26 - 1446/3.0=3, 3.0/8023=2...(12) HB ILE 22 - HG3 MET 42 OK 17 89 - 20 - 3.2/8028=3, 1467/3.3=2...(9) HB3 LEU 62 - HG3 MET 42 OK 16 71 - 23 - 3.1/8027=3, 1432/3.7=2...(7) HB2 LEU 62 - HG3 MET 42 OK 15 68 - 22 - 3.1/8027=3, ~8029=2...(9) HG2 ARG 31 - HG3 MET 42 lone 7 99 - 7 - HG3 ARG 63 - HG3 MET 42 lone 5 89 - 6 - HB2 LYS 26 - HG3 MET 42 lone 3 73 - 5 - Peak 1461 from cnoeabs.peaks (2.27, 2.86, 32.22 ppm; 2.92 A): 2 out of 6 assignments used, quality = 1.00: * HB3 MET 42 + HG3 MET 42 OK 98 100 - 98 - 3.0=97, 3.8/6562=8...(10) HG2 MET 42 + HG3 MET 42 OK 95 95 - 100 - 1.8=100 HB2 PRO 11 - HG3 MET 42 OK 12 65 - 18 - 3.0/8004=2, 1.8/1464=2...(8) HG2 GLU 56 - HG3 MET 42 OK 12 78 - 15 - 1449=2, 1445/3.7=2...(6) HG3 GLU 49 - HG3 MET 42 lone 9 100 - 9 - 1468/3.3=2, ~1613=1, ~1599=1 HG2 GLU 64 - HG3 MET 42 lone 7 100 - 7 - ~2136=2, ~2114=1, ~2122=1 Peak 1462 from cnoeabs.peaks (2.29, 2.86, 32.22 ppm; 2.92 A): 2 out of 7 assignments used, quality = 1.00: * HG2 MET 42 + HG3 MET 42 OK 100 100 - 100 - 1.8=100 HB3 MET 42 + HG3 MET 42 OK 93 95 - 98 - 3.0=97, 3.8/6562=8...(10) HG2 MET 76 - HG3 MET 42 OK 16 76 - 21 - 1456=5, 3.0/1460=2...(9) HG3 GLU 49 - HG3 MET 42 lone 8 87 - 9 - ~1613=1, 1468/3.3=1, ~1599=1 HG2 GLU 64 - HG3 MET 42 lone 7 99 - 7 - ~2136=2, ~2114=1, ~2122=1 HG3 GLU 14 - HG3 MET 42 lone 1 78 - 1 - HG2 GLU 14 - HG3 MET 42 lone 1 78 - 1 - Peak 1463 from cnoeabs.peaks (2.86, 2.86, 32.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 42 + HG3 MET 42 OK 100 100 - 100 Peak 1464 from cnoeabs.peaks (1.91, 2.86, 32.22 ppm; 4.31 A): 2 out of 13 assignments used, quality = 1.00: * QE MET 42 + HG3 MET 42 OK 100 100 - 100 - 3.3=100 QE MET 82 + HG3 MET 42 OK 58 93 - 62 - 8923/3.7=27, 8917/3.0=12...(13) HB3 PRO 11 - HG3 MET 42 OK 35 87 - 40 - 3.0/8004=5, ~8006=4...(17) HB2 PRO 43 - HG3 MET 42 OK 31 100 - 31 - ~8008=5, ~8013=4...(14) HB2 GLU 56 - HG3 MET 42 OK 29 96 - 31 - 3.0/1449=4, 1846/3.0=3...(14) HB ILE 33 - HG3 MET 42 OK 24 99 - 24 - 3.2/8027=4, 1010/8847=2...(9) HB VAL 81 - HG3 MET 42 OK 21 73 - 29 - ~8021=9, ~8321=2...(10) HB VAL 67 - HG3 MET 42 OK 13 98 - 13 - 2.1/8028=2, 6563/4.9=1...(5) HB2 MET 59 - HG3 MET 42 OK 13 99 - 13 - 1443/3.0=2, 1457/1.8=1 HB3 ARG 36 - HG3 MET 42 lone 9 90 - 10 - 1443/3.0=1 HB2 ARG 25 - HG3 MET 42 lone 9 97 - 9 - 1443/3.0=1 QE MET 59 - HG3 MET 42 lone 5 65 - 8 - 1942/3.3=1 HB2 GLN 71 - HG3 MET 42 lone 5 63 - 8 - ~8015=2 Peak 1465 from cnoeabs.peaks (7.00, 1.91, 18.44 ppm; 6.50 A): 2 out of 2 assignments used, quality = 1.00: * H MET 42 + QE MET 42 OK 100 100 - 100 - 6.2=100 HD22 ASN 34 + QE MET 42 OK 62 100 - 62 - 1458/3.3=15, 1437/4.3=15...(11) Peak 1466 from cnoeabs.peaks (4.85, 1.91, 18.44 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.96: * HA MET 42 + QE MET 42 OK 96 100 - 96 - 5.4=73, 3.7/1469=20...(19) Peak 1467 from cnoeabs.peaks (1.71, 1.91, 18.44 ppm; 4.16 A): 1 out of 10 assignments used, quality = 0.98: * HB2 MET 42 + QE MET 42 OK 98 100 - 98 - 4.3=94, 3.0/1466=24...(15) HB2 MET 76 - QE MET 42 OK 28 100 - 28 - 2535/3.3=5, 1460/3.3=4...(12) HB3 LEU 41 - QE MET 42 OK 19 60 - 32 - ~7972=7, ~7981=5...(9) HB ILE 22 - QE MET 42 OK 17 89 - 19 - 3.2/8022=4, 3.0/541=2...(7) HD3 LYS 80 - QE MET 42 OK 16 93 - 18 - 3.0/8017=3, 1460/3.3=3...(7) HB3 LEU 62 - QE MET 42 OK 12 71 - 17 - 1.8/8470=2, 8470=2...(9) HB2 LEU 62 - QE MET 42 OK 12 68 - 17 - 1.8/8470=2, 8470=2...(9) HG2 ARG 31 - QE MET 42 lone 5 99 - 5 - HB2 LYS 26 - QE MET 42 lone 5 73 - 7 - 4.0/7995=2 HG3 ARG 63 - QE MET 42 lone 4 89 - 4 - Peak 1468 from cnoeabs.peaks (2.27, 1.91, 18.44 ppm; 3.08 A): 2 out of 6 assignments used, quality = 0.93: HG2 MET 42 + QE MET 42 OK 80 95 - 85 - 3.3=77, 3.7/1466=11...(8) * HB3 MET 42 + QE MET 42 OK 64 100 - 64 - 4.3=38, 3.0/1466=12...(10) HG3 GLU 49 - QE MET 42 OK 15 100 - 16 - 3.0/8015=4, 4.0/8005=2 HB2 PRO 11 - QE MET 42 OK 12 65 - 18 - 3.0/8006=5, 2.3/67=1...(5) HG2 GLU 56 - QE MET 42 OK 11 78 - 15 - 1449/3.3=2, 1445/5.4=1...(4) HG2 GLU 64 - QE MET 42 lone 5 100 - 5 - Peak 1469 from cnoeabs.peaks (2.29, 1.91, 18.44 ppm; 3.08 A): 2 out of 7 assignments used, quality = 0.94: * HG2 MET 42 + QE MET 42 OK 85 100 - 85 - 3.3=77, 3.7/1466=11...(8) HB3 MET 42 + QE MET 42 OK 60 95 - 64 - 4.3=38, 3.0/1466=12...(10) HG3 GLU 49 - QE MET 42 OK 13 87 - 15 - 3.0/8015=4, 4.0/8005=2 HG2 MET 76 - QE MET 42 OK 12 76 - 15 - 1456/3.3=2, 3.0/1467=2...(4) HG2 GLU 64 - QE MET 42 lone 5 99 - 5 - HG3 GLU 14 - QE MET 42 lone 1 78 - 1 - HG2 GLU 14 - QE MET 42 lone 1 78 - 1 - Peak 1470 from cnoeabs.peaks (2.86, 1.91, 18.44 ppm; 3.99 A): 1 out of 5 assignments used, quality = 1.00: * HG3 MET 42 + QE MET 42 OK 100 100 - 100 - 3.3=100 HE2 LYS 37 - QE MET 42 OK 13 68 - 19 - 3.9/8018=4, 7.3/7993=2...(8) HB3 HIS 68 - QE MET 42 OK 13 71 - 18 - 1442/4.3=2, 4.0/6925=2...(10) HB2 HIS 68 - QE MET 42 OK 12 68 - 18 - 4.0/6925=2, 1442/4.3=2...(10) HB3 ASP 73 - QE MET 42 lone 5 60 - 8 - Peak 1471 from cnoeabs.peaks (1.91, 1.91, 18.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 42 + QE MET 42 OK 100 100 - 100 Peak 1472 from cnoeabs.peaks (4.85, 3.49, 49.61 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 42 + HD2 PRO 43 OK 100 100 - 100 - 3.8=100 Peak 1473 from cnoeabs.peaks (3.49, 4.85, 53.33 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 43 + HA MET 42 OK 100 100 - 100 - 3.8=100 Peak 1474 from cnoeabs.peaks (4.85, 3.43, 49.61 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 42 + HD3 PRO 43 OK 100 100 - 100 - 3.8=100 Peak 1475 from cnoeabs.peaks (3.43, 4.85, 53.33 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 43 + HA MET 42 OK 100 100 - 100 - 3.8=100 HA VAL 78 + HA MET 42 OK 59 99 - 59 - 3.2/8853=24, 8011/3.0=8...(14) HA VAL 50 - HA MET 42 OK 35 100 - 35 - 8008/5.4=6, 1482/3.8=5...(11) Peak 1476 from cnoeabs.peaks (4.17, 3.49, 49.61 ppm; 5.66 A): 2 out of 5 assignments used, quality = 1.00: * HA PRO 43 + HD2 PRO 43 OK 100 100 - 100 - 3.6=100 HA ARG 25 + HD2 PRO 43 OK 61 92 - 67 - 1516/2.3=13, 1484/1.8=12...(22) HA TYR 60 - HD2 PRO 43 OK 28 68 - 41 - 4.9/8051=10, ~1515=5...(12) HB THR 55 - HD2 PRO 43 OK 18 65 - 28 - ~8292=6, ~8297=5...(8) HA LEU 62 - HD2 PRO 43 lone 6 63 - 10 - ~8484=1, 1508/3.0=1...(4) Peak 1477 from cnoeabs.peaks (1.91, 3.49, 49.61 ppm; 4.11 A): 5 out of 13 assignments used, quality = 1.00: * HB2 PRO 43 + HD2 PRO 43 OK 100 100 - 100 - 3.0=100 QE MET 42 + HD2 PRO 43 OK 61 100 - 61 - 1466/3.8=21, 8008/1.8=16...(12) QE MET 82 + HD2 PRO 43 OK 59 95 - 63 - 8923/3.8=24, 8919/1.8=12...(16) HB2 MET 59 + HD2 PRO 43 OK 56 99 - 57 - 1505=9, 3.0/8051=8...(20) HB2 ARG 25 + HD2 PRO 43 OK 54 97 - 55 - 1505=7, 1525/2.3=5...(21) HB3 PRO 11 - HD2 PRO 43 OK 33 85 - 39 - 2.3/1480=4, 53/2.3=4...(22) HB VAL 81 - HD2 PRO 43 OK 28 76 - 37 - 2730/1.8=9, ~8891=7...(13) HB2 GLU 56 - HD2 PRO 43 OK 23 97 - 24 - 1517/2.3=2, 1485/1.8=2...(10) QE MET 59 - HD2 PRO 43 OK 21 68 - 31 - 4.1/1505=6, 4.9/8051=5...(12) HB ILE 33 - HD2 PRO 43 lone 9 99 - 9 - 1485/1.8=1 HB VAL 67 - HD2 PRO 43 lone 9 97 - 9 - 6563/4.8=1 HB3 ARG 36 - HD2 PRO 43 lone 7 92 - 8 - HB2 GLN 71 - HD2 PRO 43 lone 3 60 - 5 - Peak 1478 from cnoeabs.peaks (2.08, 3.49, 49.61 ppm; 3.55 A): 2 out of 10 assignments used, quality = 1.00: * HB3 PRO 43 + HD2 PRO 43 OK 100 100 - 100 - 3.0=100 HG2 PRO 43 + HD2 PRO 43 OK 95 95 - 100 - 2.3=100 HB3 GLU 13 - HD2 PRO 43 OK 32 97 - 33 - 1486/1.8=3, 1526/2.3=3...(19) HG3 GLU 13 - HD2 PRO 43 OK 31 100 - 32 - 1.8/1480=4, 1486/1.8=3...(14) HB2 MET 82 - HD2 PRO 43 OK 30 93 - 32 - ~8921=4, ~8920=4...(15) HB3 ARG 65 - HD2 PRO 43 OK 26 90 - 29 - 1.8/1480=4, 1526/2.3=3...(12) HB2 LYS 80 - HD2 PRO 43 OK 17 63 - 27 - 1.8/1480=3, 1487/1.8=2...(8) HB3 LYS 26 - HD2 PRO 43 lone 2 68 - 3 - QE MET 27 - HD2 PRO 43 lone 2 83 - 3 - HB2 GLU 72 - HD2 PRO 43 lone 2 68 - 3 - Peak 1479 from cnoeabs.peaks (2.06, 3.49, 49.61 ppm; 3.55 A): 2 out of 13 assignments used, quality = 1.00: * HG2 PRO 43 + HD2 PRO 43 OK 100 100 - 100 - 2.3=100 HB3 PRO 43 + HD2 PRO 43 OK 95 95 - 100 - 3.0=100 HG3 GLU 13 - HD2 PRO 43 OK 30 98 - 31 - 1.8/1480=4, 131/2.3=3...(14) HB3 ARG 65 - HD2 PRO 43 OK 29 100 - 29 - 1.8/1480=4, 2159/2.3=3...(12) HB2 LYS 80 - HD2 PRO 43 OK 26 92 - 28 - 1.8/1480=3, 1487/1.8=3...(11) HB3 ARG 25 - HD2 PRO 43 OK 25 60 - 41 - 1.8/1505=4, 3.0/1476=3...(20) HB3 GLU 13 - HD2 PRO 43 OK 23 73 - 32 - 1486/1.8=3, 1.8/1480=3...(19) HB2 MET 82 - HD2 PRO 43 OK 20 65 - 30 - ~8921=4, ~8920=4...(15) HG LEU 41 - HD2 PRO 43 OK 16 78 - 20 - 3.7/8051=9, 6555/4.8=2...(5) HG3 GLU 56 - HD2 PRO 43 OK 10 78 - 13 - 1868/4.8=1, 3.0/1477=1...(4) HB3 LYS 26 - HD2 PRO 43 lone 4 95 - 4 - HB2 GLU 72 - HD2 PRO 43 lone 4 95 - 4 - HB3 GLU 40 - HD2 PRO 43 lone 4 73 - 5 - 6555/4.8=2 Peak 1480 from cnoeabs.peaks (1.95, 3.49, 49.61 ppm; 3.54 A): 1 out of 17 assignments used, quality = 1.00: * HG3 PRO 43 + HD2 PRO 43 OK 100 100 - 100 - 2.3=100 HB2 ARG 65 - HD2 PRO 43 OK 32 100 - 32 - 2151/2.3=4, 1512/3.0=4...(13) HG2 GLU 13 - HD2 PRO 43 OK 32 95 - 34 - 1520/2.3=4, 123/3.0=3...(15) HB3 LYS 80 - HD2 PRO 43 OK 29 97 - 30 - 1520/2.3=4, 1488/1.8=4...(12) HG3 PRO 11 - HD2 PRO 43 OK 29 99 - 29 - 1488/1.8=3, 1520/2.3=3...(12) HB2 GLU 13 - HD2 PRO 43 OK 25 73 - 35 - 1.8/1478=3, 1520/2.3=3...(22) QE MET 59 - HD2 PRO 43 OK 21 85 - 25 - 1942/3.0=5, 4.1/1505=4...(11) HB VAL 81 - HD2 PRO 43 OK 20 78 - 26 - 2730/1.8=7, ~8891=5...(10) HB VAL 69 - HD2 PRO 43 lone 8 95 - 8 - 1520/2.3=1 HG2 GLU 75 - HD2 PRO 43 lone 5 98 - 5 - HB3 ARG 63 - HD2 PRO 43 lone 5 78 - 6 - HB2 ARG 63 - HD2 PRO 43 lone 4 76 - 6 - HB2 GLU 75 - HD2 PRO 43 lone 4 89 - 4 - HB ILE 19 - HD2 PRO 43 lone 1 68 - 2 - HB2 LYS 21 - HD2 PRO 43 lone 1 68 - 2 - HG12 ILE 19 - HD2 PRO 43 lone 1 65 - 2 - HB3 HIS 4 - HD2 PRO 43 lone 1 81 - 1 - Peak 1481 from cnoeabs.peaks (3.49, 3.49, 49.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 43 + HD2 PRO 43 OK 100 100 - 100 Peak 1482 from cnoeabs.peaks (3.43, 3.49, 49.61 ppm; 2.77 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 43 + HD2 PRO 43 OK 100 100 - 100 - 1.8=100 HA VAL 78 - HD2 PRO 43 OK 24 99 - 24 - 1530/2.3=4, 1522/2.3=4...(9) HA VAL 50 - HD2 PRO 43 OK 22 100 - 22 - 1530/2.3=4, 1522/2.3=3...(10) Peak 1484 from cnoeabs.peaks (4.17, 3.43, 49.61 ppm; 5.63 A): 2 out of 5 assignments used, quality = 1.00: * HA PRO 43 + HD3 PRO 43 OK 100 100 - 100 - 3.6=100 HA ARG 25 + HD3 PRO 43 OK 61 92 - 67 - 1516/2.3=12, 1508/3.0=12...(22) HA TYR 60 - HD3 PRO 43 OK 24 68 - 35 - 1476/1.8=5, ~1515=5...(11) HB THR 55 - HD3 PRO 43 OK 19 65 - 29 - ~8292=6, ~8297=5...(8) HA LEU 62 - HD3 PRO 43 lone 6 63 - 10 - ~8484=1, 1508/3.0=1...(4) Peak 1485 from cnoeabs.peaks (1.91, 3.43, 49.61 ppm; 4.07 A): 5 out of 13 assignments used, quality = 1.00: * HB2 PRO 43 + HD3 PRO 43 OK 100 100 - 100 - 3.0=100 QE MET 42 + HD3 PRO 43 OK 67 100 - 67 - 1466/3.8=20, 8008=17...(21) QE MET 82 + HD3 PRO 43 OK 66 95 - 70 - 8923/3.8=24, 8919=13...(21) HB2 MET 59 + HD3 PRO 43 OK 54 99 - 55 - 1505/1.8=8, 1525/2.3=6...(20) HB2 ARG 25 + HD3 PRO 43 OK 53 97 - 55 - 1505/1.8=6, 1525/2.3=5...(21) HB VAL 81 - HD3 PRO 43 OK 38 76 - 50 - 2730=11, 2.1/8891=8...(16) HB3 PRO 11 - HD3 PRO 43 OK 34 85 - 40 - 53/2.3=4, 2.3/1488=4...(21) HB2 GLU 56 - HD3 PRO 43 OK 26 97 - 27 - 1517/2.3=2, 1477/1.8=2...(11) QE MET 59 - HD3 PRO 43 OK 18 68 - 27 - 1942/3.0=5, 4.1/1506=3...(11) HB ILE 33 - HD3 PRO 43 OK 13 99 - 13 - HB VAL 67 - HD3 PRO 43 lone 9 97 - 9 - 6563/4.8=1 HB3 ARG 36 - HD3 PRO 43 lone 9 92 - 9 - HB2 GLN 71 - HD3 PRO 43 lone 4 60 - 7 - 3.0/1775=1 Peak 1486 from cnoeabs.peaks (2.08, 3.43, 49.61 ppm; 3.56 A): 2 out of 10 assignments used, quality = 1.00: * HB3 PRO 43 + HD3 PRO 43 OK 100 100 - 100 - 3.0=100 HG2 PRO 43 + HD3 PRO 43 OK 95 95 - 100 - 2.3=100 HB2 MET 82 - HD3 PRO 43 OK 38 93 - 41 - 2.9/8921=6, 4.3/8919=6...(16) HB3 GLU 13 - HD3 PRO 43 OK 34 97 - 35 - 1478/1.8=3, 1526/2.3=3...(19) HG3 GLU 13 - HD3 PRO 43 OK 32 100 - 33 - 1.8/1488=3, 1478/1.8=3...(14) HB3 ARG 65 - HD3 PRO 43 OK 26 90 - 29 - 1.8/1488=3, 1526/2.3=3...(12) HB2 LYS 80 - HD3 PRO 43 OK 20 63 - 33 - 4.7/7135=4, 1.8/1488=4...(11) QE MET 27 - HD3 PRO 43 lone 3 83 - 4 - HB3 LYS 26 - HD3 PRO 43 lone 3 68 - 4 - HB2 GLU 72 - HD3 PRO 43 lone 2 68 - 3 - Peak 1487 from cnoeabs.peaks (2.06, 3.43, 49.61 ppm; 3.56 A): 2 out of 13 assignments used, quality = 1.00: * HG2 PRO 43 + HD3 PRO 43 OK 100 100 - 100 - 2.3=100 HB3 PRO 43 + HD3 PRO 43 OK 95 95 - 100 - 3.0=100 HB2 LYS 80 - HD3 PRO 43 OK 32 92 - 35 - 4.7/7135=4, 1.8/1488=4...(13) HG3 GLU 13 - HD3 PRO 43 OK 31 98 - 32 - 1.8/1488=3, 131/2.3=3...(14) HB3 ARG 65 - HD3 PRO 43 OK 30 100 - 30 - 1.8/1488=3, 2159/2.3=3...(12) HB2 MET 82 - HD3 PRO 43 OK 26 65 - 39 - 2.9/8921=6, 4.3/8919=6...(16) HB3 ARG 25 - HD3 PRO 43 OK 25 60 - 43 - 3.0/1484=4, ~1505=3...(21) HB3 GLU 13 - HD3 PRO 43 OK 24 73 - 33 - 1478/1.8=3, 1.8/1488=3...(19) HG LEU 41 - HD3 PRO 43 OK 17 78 - 22 - 3.7/7983=10, 6555/4.8=2...(5) HG3 GLU 56 - HD3 PRO 43 OK 12 78 - 15 - 1868/4.8=1, 3.0/1485=1 HB3 LYS 26 - HD3 PRO 43 lone 5 95 - 5 - HB3 GLU 40 - HD3 PRO 43 lone 4 73 - 6 - 6555/4.8=2 HB2 GLU 72 - HD3 PRO 43 lone 4 95 - 4 - Peak 1488 from cnoeabs.peaks (1.95, 3.43, 49.61 ppm; 3.58 A): 1 out of 17 assignments used, quality = 1.00: * HG3 PRO 43 + HD3 PRO 43 OK 100 100 - 100 - 2.3=100 HB3 LYS 80 - HD3 PRO 43 OK 35 97 - 37 - 4.7/7135=4, 1520/2.3=4...(14) HB2 ARG 65 - HD3 PRO 43 OK 33 100 - 33 - 2151/2.3=5, 1512/3.0=4...(13) HG2 GLU 13 - HD3 PRO 43 OK 33 95 - 35 - 1520/2.3=4, 1480/1.8=4...(16) HG3 PRO 11 - HD3 PRO 43 OK 31 99 - 32 - 1480/1.8=3, 1520/2.3=3...(13) HB VAL 81 - HD3 PRO 43 OK 29 78 - 38 - 2730=7, 2.1/8891=6...(14) HB2 GLU 13 - HD3 PRO 43 OK 26 73 - 36 - 1.8/1486=3, 1520/2.3=3...(22) QE MET 59 - HD3 PRO 43 OK 19 85 - 22 - 1942/3.0=5, 1480/1.8=2...(10) HB VAL 69 - HD3 PRO 43 lone 9 95 - 10 - 1520/2.3=1 HG2 GLU 75 - HD3 PRO 43 lone 7 98 - 7 - HB3 ARG 63 - HD3 PRO 43 lone 5 78 - 6 - HB2 ARG 63 - HD3 PRO 43 lone 5 76 - 6 - HB2 GLU 75 - HD3 PRO 43 lone 5 89 - 5 - HB ILE 19 - HD3 PRO 43 lone 2 68 - 3 - HG12 ILE 19 - HD3 PRO 43 lone 2 65 - 2 - HB2 LYS 21 - HD3 PRO 43 lone 2 68 - 2 - HB3 HIS 4 - HD3 PRO 43 lone 1 81 - 1 - Peak 1489 from cnoeabs.peaks (3.49, 3.43, 49.61 ppm; 2.79 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 43 + HD3 PRO 43 OK 100 100 - 100 - 1.8=100 Peak 1490 from cnoeabs.peaks (3.43, 3.43, 49.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 43 + HD3 PRO 43 OK 100 100 - 100 Peak 1492 from cnoeabs.peaks (4.17, 4.17, 64.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 43 + HA PRO 43 OK 100 100 - 100 Peak 1493 from cnoeabs.peaks (1.91, 4.17, 64.29 ppm; 3.73 A): 3 out of 13 assignments used, quality = 1.00: * HB2 PRO 43 + HA PRO 43 OK 100 100 - 100 - 2.3=100 HB2 ARG 25 + HA PRO 43 OK 50 97 - 52 - 1.8/648=7, 638=7...(23) HB2 MET 59 + HA PRO 43 OK 47 99 - 48 - 1500=5, 1505/3.6=5...(21) QE MET 82 - HA PRO 43 OK 43 95 - 46 - 8923/4.8=15, 8919/3.6=7...(16) QE MET 42 - HA PRO 43 OK 38 100 - 38 - 1466/4.8=13, 8008/3.6=10...(11) HB3 PRO 11 - HA PRO 43 OK 22 85 - 26 - 2.3/1496=3, 1509/2.3=3...(14) HB2 GLU 56 - HA PRO 43 OK 18 97 - 18 - 1509/2.3=2, 1517/3.8=1...(6) HB VAL 81 - HA PRO 43 OK 17 76 - 23 - 2730/3.6=5, 1509/2.3=2...(10) QE MET 59 - HA PRO 43 OK 16 68 - 23 - 1942/2.3=5, ~1912=2...(9) HB ILE 33 - HA PRO 43 lone 7 99 - 7 - HB VAL 67 - HA PRO 43 lone 6 97 - 6 - HB3 ARG 36 - HA PRO 43 lone 5 92 - 6 - HB2 GLN 71 - HA PRO 43 lone 2 60 - 3 - Peak 1494 from cnoeabs.peaks (2.08, 4.17, 64.29 ppm; 3.45 A): 2 out of 10 assignments used, quality = 1.00: * HB3 PRO 43 + HA PRO 43 OK 100 100 - 100 - 2.3=100 HG2 PRO 43 + HA PRO 43 OK 69 95 - 73 - 3.8=72, 6567/3.6=3 HB2 MET 82 - HA PRO 43 OK 25 93 - 27 - 2764/2.3=3, ~2769=3...(15) HG3 GLU 13 - HA PRO 43 OK 24 100 - 24 - 1.8/1496=3, ~123=2...(11) HB3 GLU 13 - HA PRO 43 OK 24 97 - 25 - 2764/2.3=3, 1.8/1496=2...(14) HB3 ARG 65 - HA PRO 43 OK 23 90 - 26 - 1.8/1496=3, ~1512=2...(12) HB2 LYS 80 - HA PRO 43 OK 13 63 - 20 - 3.0/8050=3, 1.8/1496=3...(9) QE MET 27 - HA PRO 43 lone 3 83 - 4 - HB3 LYS 26 - HA PRO 43 lone 3 68 - 5 - 4.0/6277=2 HB2 GLU 72 - HA PRO 43 lone 2 68 - 2 - Peak 1495 from cnoeabs.peaks (2.06, 4.17, 64.29 ppm; 3.45 A): 2 out of 13 assignments used, quality = 0.99: HB3 PRO 43 + HA PRO 43 OK 95 95 - 100 - 2.3=100 * HG2 PRO 43 + HA PRO 43 OK 73 100 - 73 - 3.8=72, 6568/3.6=3 HB3 ARG 65 - HA PRO 43 OK 26 100 - 26 - 1.8/1496=3, ~1512=2...(12) HG3 GLU 13 - HA PRO 43 OK 23 98 - 23 - 1.8/1496=3, ~123=2...(11) HB3 ARG 25 - HA PRO 43 OK 23 60 - 38 - 648=5, 1.8/638=5...(20) HB2 LYS 80 - HA PRO 43 OK 19 92 - 21 - 3.0/8050=3, 1.8/1496=3...(9) HB3 GLU 13 - HA PRO 43 OK 17 73 - 23 - 2764/2.3=2, 1.8/1496=2...(13) HB2 MET 82 - HA PRO 43 OK 16 65 - 25 - ~2769=3, ~2773=3...(14) HG3 GLU 56 - HA PRO 43 poor 8 78 - 10 - 3.0/1493=1, 1866/2.3=1 HB3 LYS 26 - HA PRO 43 lone 5 95 - 5 - 4.0/6277=2 HG LEU 41 - HA PRO 43 lone 4 78 - 5 - HB2 GLU 72 - HA PRO 43 lone 2 95 - 2 - HB3 GLU 40 - HA PRO 43 lone 2 73 - 2 - Peak 1496 from cnoeabs.peaks (1.95, 4.17, 64.29 ppm; 3.94 A): 1 out of 17 assignments used, quality = 1.00: * HG3 PRO 43 + HA PRO 43 OK 100 100 - 100 - 3.8=100 HB2 ARG 65 - HA PRO 43 OK 34 100 - 34 - 1512/2.3=5, 1.8/1495=4...(14) HG2 GLU 13 - HA PRO 43 OK 28 95 - 30 - 123/2.3=5, 1.8/1494=4...(14) HB3 LYS 80 - HA PRO 43 OK 28 97 - 29 - 3.0/8050=5, 1512/2.3=4...(9) HG3 PRO 11 - HA PRO 43 OK 27 99 - 28 - 67/2.3=3, 1512/2.3=3...(12) QE MET 59 - HA PRO 43 OK 24 85 - 28 - 1942/2.3=7, 4.1/1493=3...(12) HB2 GLU 13 - HA PRO 43 OK 23 73 - 31 - 1.8/1494=4, 1512/2.3=3...(17) HB VAL 81 - HA PRO 43 OK 19 78 - 24 - 2730/3.6=6, 1512/2.3=2...(11) HB VAL 69 - HA PRO 43 lone 9 95 - 9 - ~8608=1, 1512/2.3=1, ~8615=1 HB3 ARG 63 - HA PRO 43 lone 6 78 - 8 - HB2 ARG 63 - HA PRO 43 lone 6 76 - 8 - HG2 GLU 75 - HA PRO 43 lone 5 98 - 5 - HB2 GLU 75 - HA PRO 43 lone 4 89 - 5 - HB2 LYS 21 - HA PRO 43 lone 2 68 - 3 - HB ILE 19 - HA PRO 43 lone 2 68 - 2 - HG12 ILE 19 - HA PRO 43 lone 1 65 - 2 - HB3 HIS 4 - HA PRO 43 lone 1 81 - 1 - Peak 1499 from cnoeabs.peaks (8.00, 4.17, 64.29 ppm; 3.38 A): 3 out of 3 assignments used, quality = 0.92: * H GLY 44 + HA PRO 43 OK 88 100 - 88 - 3.6=86, 4.6/8049=7...(6) H TYR 60 + HA PRO 43 OK 17 93 - 18 - 6792/2.3=3, 1515/2.3=3...(8) H ALA 77 + HA PRO 43 OK 14 100 - 14 - 1515/2.3=3, 1532/4.7=2...(4) Peak 1500 from cnoeabs.peaks (4.17, 1.91, 30.50 ppm; 3.41 A): 2 out of 15 assignments used, quality = 1.00: * HA PRO 43 + HB2 PRO 43 OK 100 100 - 100 - 2.3=100 HA ARG 25 + HB2 ARG 25 OK 48 48 - 100 - 3.0=100 HA ARG 25 - HB2 PRO 43 OK 44 92 - 48 - 1508/1.8=7, 629=7...(19) HA PRO 43 - HB2 MET 59 OK 34 82 - 41 - 1493=5, 2.3/1509=4...(20) HA PRO 43 - HB2 ARG 25 OK 25 58 - 43 - 648/1.8=5, 1493=5...(19) HA LEU 62 - HB2 MET 59 OK 16 44 - 36 - ~1903=7, ~6823=7...(12) HA TYR 60 - HB2 PRO 43 OK 15 68 - 21 - 1508/1.8=3, 3.0/6792=3...(11) HA TYR 60 - HB2 MET 59 OK 14 49 - 30 - ~1923=8, 3.0/6792=7...(8) HB THR 55 - HB2 PRO 43 OK 11 65 - 17 - ~8292=3, 1508/1.8=2...(6) HA ARG 25 - HB2 MET 59 poor 10 70 - 14 - 7531/3.8=3, 629=2 HB THR 55 - HB2 MET 59 poor 7 47 - 15 - ~8290=4, ~8380=4...(5) HA LEU 62 - HB2 PRO 43 lone 4 63 - 6 - HB THR 55 - HB2 ARG 25 lone 3 31 - 10 - 648/1.8=2 HA TYR 60 - HB2 ARG 25 lone 2 33 - 7 - 1952/4.0=1 HA LEU 62 - HB2 ARG 25 lone 1 30 - 2 - Peak 1501 from cnoeabs.peaks (1.91, 1.91, 30.50 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 PRO 43 + HB2 PRO 43 OK 100 100 - 100 HB2 MET 59 + HB2 MET 59 OK 78 78 - 100 HB2 ARG 25 + HB2 ARG 25 OK 54 54 - 100 Peak 1502 from cnoeabs.peaks (2.08, 1.91, 30.50 ppm; 2.56 A): 2 out of 30 assignments used, quality = 1.00: * HB3 PRO 43 + HB2 PRO 43 OK 100 100 - 100 - 1.8=100 HG2 PRO 43 + HB2 PRO 43 OK 95 95 - 100 - 2.3=100 HB3 PRO 43 - HB2 MET 59 OK 23 82 - 28 - 1509=4, 2.3/1525=3...(14) HB3 GLU 13 - HB2 PRO 43 OK 22 97 - 23 - 2764=2, 1526/2.3=2...(10) HG3 GLU 13 - HB2 PRO 43 OK 21 100 - 21 - 131/2.3=2, 1.8/1504=2...(10) HB2 MET 82 - HB2 PRO 43 OK 21 93 - 22 - 2764=2, 1.8/2773=2...(13) HG2 PRO 43 - HB2 MET 59 OK 18 73 - 26 - 1.8/1525=3, 2.3/1509=3...(12) HB3 PRO 43 - HB2 ARG 25 OK 17 58 - 30 - 1509=4, 1508/3.0=3...(12) HB3 ARG 65 - HB2 PRO 43 OK 16 90 - 18 - 1.8/1504=2, 2159/2.3=2...(7) HG2 PRO 43 - HB2 ARG 25 OK 12 51 - 24 - 1.8/1525=3, 2.3/1509=3...(11) QE MET 27 - HB2 MET 59 OK 10 61 - 17 - 835/1.8=4, 833/3.8=3...(6) HB2 LYS 80 - HB2 PRO 43 poor 9 63 - 15 - 1.8/1504=1, 1527/2.3=1...(5) HB2 MET 82 - HB2 MET 59 lone 5 71 - 7 - HB3 ARG 65 - HB2 ARG 25 lone 5 47 - 10 - 2163/3.8=1, 2163/3.8=1 HB2 LYS 80 - HB2 ARG 25 poor 3 30 - 10 - 2634/3.0=1 QE MET 27 - HB2 ARG 25 lone 3 42 - 6 - 7565/4.0=3, 836/1.8=2 QE MET 27 - HB2 PRO 43 lone 2 83 - 3 - HB3 LYS 26 - HB2 ARG 25 lone 2 33 - 5 - 6286/4.4=2 HB3 LYS 26 - HB2 PRO 43 lone 2 68 - 3 - HB3 ARG 65 - HB2 MET 59 lone 1 68 - 2 - HB3 GLU 13 - HB2 MET 59 lone 1 75 - 2 - HB3 LYS 26 - HB2 MET 59 lone 1 49 - 2 - HB2 GLU 72 - HB2 PRO 43 lone 1 68 - 1 - HG3 GLU 13 - HB2 MET 59 lone 1 81 - 1 - HB2 MET 82 - HB2 ARG 25 lone 1 49 - 2 - HB2 LYS 80 - HB2 MET 59 lone 1 44 - 2 - HG3 GLU 13 - HB2 ARG 25 lone 1 57 - 1 - HB3 GLU 13 - HB2 ARG 25 lone 1 53 - 1 - HB2 GLU 72 - HB2 MET 59 lone 1 49 - 1 - HB2 GLU 72 - HB2 ARG 25 lone 0 33 - 1 - Peak 1503 from cnoeabs.peaks (2.06, 1.91, 30.50 ppm; 2.56 A): 2 out of 39 assignments used, quality = 1.00: * HG2 PRO 43 + HB2 PRO 43 OK 100 100 - 100 - 2.3=100 HB3 PRO 43 + HB2 PRO 43 OK 95 95 - 100 - 1.8=100 HB3 ARG 25 - HB2 ARG 25 OK 28 28 - 100 - 1.8=100 HG2 PRO 43 - HB2 MET 59 OK 21 82 - 26 - 1.8/1525=3, 1517=3...(12) HB3 PRO 43 - HB2 MET 59 OK 20 73 - 28 - 1509=4, 2.3/1525=3...(14) HG3 GLU 13 - HB2 PRO 43 OK 20 98 - 20 - 131/2.3=2, 1.8/1504=2...(10) HB3 ARG 25 - HB2 PRO 43 OK 18 60 - 30 - 649=4, 3.0/629=2...(14) HB3 ARG 65 - HB2 PRO 43 OK 18 100 - 18 - 2159/2.3=2, 1.8/1504=2...(7) HB3 GLU 13 - HB2 PRO 43 OK 16 73 - 21 - 2764=2, 1526/2.3=2...(10) HB3 PRO 43 - HB2 ARG 25 OK 15 51 - 30 - 1509=4, 1508/3.0=3...(12) HB2 LYS 80 - HB2 PRO 43 OK 14 92 - 16 - 2638/2.3=1, 1.8/1504=1...(7) HG2 PRO 43 - HB2 ARG 25 OK 14 58 - 25 - 1.8/1525=3, 2.3/1509=3...(11) HB2 MET 82 - HB2 PRO 43 OK 14 65 - 21 - 1.8/2773=2, 2.9/2781=2...(13) HB3 ARG 65 - HB2 ARG 25 poor 6 58 - 11 - 2163/3.8=1, 2163/3.8=1 HG3 GLU 56 - HB2 PRO 43 lone 6 78 - 8 - HG3 GLU 56 - HB2 MET 59 poor 6 57 - 11 - 3.9/1839=2, ~1922=1 HB2 LYS 80 - HB2 ARG 25 poor 6 48 - 12 - 2634/3.0=2 HG3 GLU 56 - HB2 ARG 25 poor 5 39 - 12 - 8309/3.0=1, 1866=1...(4) HB3 LYS 26 - HB2 ARG 25 lone 4 51 - 8 - 6286/4.4=2, 6265/4.0=1 HG LEU 41 - HB2 PRO 43 lone 4 78 - 5 - HB3 GLU 40 - HB2 MET 59 lone 3 53 - 6 - ~1915=1 HB2 MET 82 - HB2 MET 59 lone 3 47 - 7 - HG LEU 41 - HB2 MET 59 lone 3 57 - 5 - HB3 LYS 26 - HB2 PRO 43 lone 3 95 - 3 - HB3 ARG 25 - HB2 MET 59 lone 2 42 - 5 - HB3 LYS 26 - HB2 MET 59 lone 2 73 - 3 - HB3 ARG 65 - HB2 MET 59 lone 2 81 - 2 - HB2 GLU 72 - HB2 PRO 43 lone 2 95 - 2 - HB2 LYS 80 - HB2 MET 59 lone 2 70 - 2 - HB3 GLU 40 - HB2 PRO 43 lone 1 73 - 2 - HG LEU 41 - HB2 ARG 25 lone 1 39 - 3 - HB2 GLU 72 - HB2 MET 59 lone 1 73 - 1 - HG3 GLU 13 - HB2 MET 59 lone 1 77 - 1 - HB3 GLU 13 - HB2 MET 59 lone 1 53 - 1 - HB3 GLU 40 - HB2 ARG 25 lone 1 36 - 2 - HG3 GLU 13 - HB2 ARG 25 lone 1 54 - 1 - HB2 GLU 72 - HB2 ARG 25 lone 1 51 - 1 - HB2 MET 82 - HB2 ARG 25 lone 0 31 - 2 - HB3 GLU 13 - HB2 ARG 25 lone 0 36 - 1 - Peak 1504 from cnoeabs.peaks (1.95, 1.91, 30.50 ppm; 2.55 A): 1 out of 51 assignments used, quality = 1.00: * HG3 PRO 43 + HB2 PRO 43 OK 100 100 - 100 - 2.3=100 HG3 PRO 43 - HB2 MET 59 OK 23 82 - 29 - 1525=4, 1922/1.8=3...(15) QE MET 59 - HB2 MET 59 OK 21 63 - 33 - 4.1=24, 1922/1.8=5...(5) HB2 ARG 65 - HB2 PRO 43 OK 20 100 - 20 - 2151/1.8=3, 2151/2.3=3...(6) HG2 GLU 13 - HB2 PRO 43 OK 20 95 - 21 - 123/1.8=3, 125/2.3=2...(7) HG3 PRO 11 - HB2 PRO 43 OK 19 99 - 19 - 67=2, 1512/1.8=2...(6) HB3 LYS 80 - HB2 PRO 43 OK 17 97 - 18 - 1512/1.8=2, 1520/2.3=2...(6) QE MET 59 - HB2 PRO 43 OK 16 85 - 19 - 1942=7, 3.4/1934=2...(6) HB2 GLU 13 - HB2 PRO 43 OK 15 73 - 21 - 1.8/2764=2, 1512/1.8=2...(6) HG3 PRO 43 - HB2 ARG 25 OK 15 58 - 26 - 1525=4, 2.3/1509=3...(12) HB VAL 81 - HB2 PRO 43 OK 13 78 - 16 - 2730/3.0=2, ~8891=2...(4) HG3 PRO 11 - HB2 ARG 25 OK 11 56 - 20 - 68/2.9=2, 68/2.9=2, 67=2...(5) HG2 GLU 75 - HB2 MET 59 lone 7 77 - 10 - 2511/3.0=2, ~1921=1 HB2 ARG 65 - HB2 ARG 25 poor 7 57 - 12 - 2154/3.8=2, 2154/3.8=2 HB2 GLU 75 - HB2 MET 59 lone 6 66 - 9 - 2496/3.0=1 HB3 LYS 80 - HB2 ARG 25 poor 6 53 - 11 - 2646/3.0=1, 2649/1.8=1, ~2634=1 HG3 PRO 11 - HB2 MET 59 lone 6 79 - 7 - 67=1 HB VAL 69 - HB2 PRO 43 lone 5 95 - 5 - HG2 GLU 75 - HB2 PRO 43 lone 3 98 - 3 - HB3 ARG 63 - HB2 PRO 43 lone 3 78 - 4 - HB2 ARG 63 - HB2 PRO 43 lone 3 76 - 4 - HB2 GLU 75 - HB2 PRO 43 lone 3 89 - 3 - HB3 LYS 80 - HB2 MET 59 lone 2 75 - 3 - HB2 ARG 65 - HB2 MET 59 lone 2 81 - 3 - HB2 LYS 21 - HB2 ARG 25 lone 2 33 - 7 - ~646=1 QE MET 59 - HB2 ARG 25 lone 2 43 - 4 - 1942=2 HB VAL 69 - HB2 ARG 25 lone 2 51 - 3 - HB VAL 69 - HB2 MET 59 lone 2 73 - 2 - HB VAL 81 - HB2 MET 59 lone 2 57 - 3 - HB VAL 81 - HB2 ARG 25 lone 2 39 - 4 - HB ILE 19 - HB2 PRO 43 lone 1 68 - 1 - HG12 ILE 19 - HB2 PRO 43 lone 1 65 - 1 - HB2 LYS 21 - HB2 PRO 43 lone 1 68 - 1 - HG2 GLU 13 - HB2 MET 59 lone 1 73 - 1 - HG12 ILE 19 - HB2 MET 59 lone 1 47 - 2 - HB2 GLU 13 - HB2 MET 59 lone 1 53 - 1 - HB3 ARG 63 - HB2 ARG 25 lone 1 39 - 2 - HB ILE 19 - HB2 MET 59 lone 1 49 - 1 - HB2 ARG 63 - HB2 ARG 25 lone 1 37 - 2 - HB ILE 19 - HB2 ARG 25 lone 1 33 - 2 - HG2 GLU 13 - HB2 ARG 25 lone 1 51 - 1 - HG12 ILE 19 - HB2 ARG 25 lone 0 31 - 2 - HB3 HIS 4 - HB2 PRO 43 lone 0 81 - 0 - HB3 ARG 63 - HB2 MET 59 lone 0 57 - 1 - HG2 GLU 75 - HB2 ARG 25 lone 0 54 - 1 - HB2 ARG 63 - HB2 MET 59 lone 0 55 - 1 - HB2 GLU 13 - HB2 ARG 25 lone 0 36 - 1 - HB2 GLU 75 - HB2 ARG 25 lone 0 46 - 0 - HB2 LYS 21 - HB2 MET 59 lone 0 49 - 0 - HB3 HIS 4 - HB2 MET 59 lone 0 59 - 0 - HB3 HIS 4 - HB2 ARG 25 lone 0 40 - 0 - Peak 1505 from cnoeabs.peaks (3.49, 1.91, 30.50 ppm; 4.63 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 43 + HB2 PRO 43 OK 100 100 - 100 - 3.0=100 HD2 PRO 43 + HB2 MET 59 OK 51 82 - 62 - 8051/3.0=10, 2.3/1525=6...(24) HD2 PRO 43 - HB2 ARG 25 OK 36 58 - 62 - 1476/3.0=7, 1477=6...(25) Peak 1506 from cnoeabs.peaks (3.43, 1.91, 30.50 ppm; 4.84 A): 4 out of 9 assignments used, quality = 1.00: * HD3 PRO 43 + HB2 PRO 43 OK 100 100 - 100 - 3.0=100 HA VAL 78 + HB2 PRO 43 OK 58 99 - 59 - 1514/1.8=11, 1530/2.3=11...(14) HA VAL 50 + HB2 PRO 43 OK 57 100 - 57 - 1514/1.8=11, 1530/2.3=10...(16) HD3 PRO 43 + HB2 MET 59 OK 54 82 - 66 - 1.8/1505=11, ~8051=8...(26) HD3 PRO 43 - HB2 ARG 25 OK 38 58 - 67 - 1.8/1505=8, 1484/3.0=8...(28) HA VAL 50 - HB2 ARG 25 OK 22 58 - 38 - 3.2/8163=5, ~655=4...(16) HA VAL 78 - HB2 ARG 25 poor 8 56 - 15 - 4.9/8812=3, ~7092=2 HA VAL 50 - HB2 MET 59 lone 8 81 - 10 - HA VAL 78 - HB2 MET 59 lone 8 80 - 9 - Peak 1507 from cnoeabs.peaks (8.00, 1.91, 30.50 ppm; 4.52 A): 2 out of 9 assignments used, quality = 1.00: * H GLY 44 + HB2 PRO 43 OK 100 100 - 100 - 4.1=100 H TYR 60 + HB2 MET 59 OK 69 71 - 97 - 4.6=93, 6782/3.8=23...(9) H TYR 60 - HB2 PRO 43 OK 41 93 - 44 - 1499/2.3=6, 3.6/1897=6...(15) H ALA 77 - HB2 PRO 43 OK 34 100 - 33 - 1515/1.8=7, 1499/2.3=6...(9) H GLY 44 - HB2 MET 59 OK 28 82 - 34 - 6566=6, 1923/1.8=6...(11) H ALA 77 - HB2 ARG 25 OK 22 58 - 39 - 7082/3.0=6, 8826/4.0=4...(13) H ALA 77 - HB2 MET 59 OK 20 81 - 25 - 6782/3.8=6, 1902/3.0=6...(6) H GLY 44 - HB2 ARG 25 OK 17 58 - 29 - 6565/3.0=5, 3.6/1493=5...(10) H TYR 60 - HB2 ARG 25 poor 8 49 - 16 - 6800/4.0=3, 6792=2...(6) Peak 1508 from cnoeabs.peaks (4.17, 2.08, 30.50 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: * HA PRO 43 + HB3 PRO 43 OK 100 100 - 100 - 2.3=100 HA ARG 25 - HB3 PRO 43 OK 44 92 - 49 - 629/1.8=6, 1516/2.3=6...(23) HA TYR 60 - HB3 PRO 43 OK 18 68 - 26 - 3.0/1515=3, 6565/4.1=3...(13) HB THR 55 - HB3 PRO 43 OK 14 65 - 21 - 2.1/8292=5, 3.0/8297=3...(11) HA LEU 62 - HB3 PRO 43 lone 5 63 - 8 - 6565/4.1=1 Peak 1509 from cnoeabs.peaks (1.91, 2.08, 30.50 ppm; 2.93 A): 1 out of 13 assignments used, quality = 1.00: * HB2 PRO 43 + HB3 PRO 43 OK 100 100 - 100 - 1.8=100 HB2 ARG 25 - HB3 PRO 43 OK 35 97 - 37 - 3.0/1508=4, 1525/2.3=3...(15) HB2 MET 59 - HB3 PRO 43 OK 35 99 - 35 - 1525/2.3=4, 1505/3.0=3...(19) QE MET 82 - HB3 PRO 43 OK 31 95 - 32 - 2793=6, 8919/3.0=5...(14) QE MET 42 - HB3 PRO 43 OK 21 100 - 21 - 8008/3.0=7, 1493/2.3=2...(6) HB3 PRO 11 - HB3 PRO 43 OK 18 85 - 21 - 53/2.3=2, 1517/2.3=2...(6) HB VAL 81 - HB3 PRO 43 OK 16 76 - 21 - 2730/3.0=3, ~8891=2...(9) HB2 GLU 56 - HB3 PRO 43 OK 13 97 - 13 - 1517/2.3=1, 1525/2.3=1 QE MET 59 - HB3 PRO 43 OK 11 68 - 16 - 1942/1.8=5, ~1912=2...(4) HB ILE 33 - HB3 PRO 43 lone 4 99 - 4 - HB VAL 67 - HB3 PRO 43 lone 4 97 - 4 - HB3 ARG 36 - HB3 PRO 43 lone 4 92 - 4 - HB2 GLN 71 - HB3 PRO 43 lone 1 60 - 2 - Peak 1510 from cnoeabs.peaks (2.08, 2.08, 30.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 43 + HB3 PRO 43 OK 100 100 - 100 Peak 1511 from cnoeabs.peaks (2.06, 2.08, 30.50 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: HB3 PRO 43 + HB3 PRO 43 OK 95 95 - 100 Reference assignment not found: HG2 PRO 43 - HB3 PRO 43 Peak 1512 from cnoeabs.peaks (1.95, 2.08, 30.50 ppm; 2.82 A): 1 out of 17 assignments used, quality = 1.00: * HG3 PRO 43 + HB3 PRO 43 OK 100 100 - 100 - 2.3=100 HB2 ARG 65 - HB3 PRO 43 OK 31 100 - 31 - 2151=5, 2151/2.3=3...(11) HG2 GLU 13 - HB3 PRO 43 OK 28 95 - 30 - 125=5, 125/2.3=3...(11) HB3 LYS 80 - HB3 PRO 43 OK 24 97 - 25 - 1520/2.3=2, 1504/1.8=2...(7) HB2 GLU 13 - HB3 PRO 43 OK 21 73 - 29 - 111=3, 3.0/125=2...(12) HG3 PRO 11 - HB3 PRO 43 OK 21 99 - 21 - 67/1.8=2, 1520/2.3=2...(5) HB VAL 81 - HB3 PRO 43 OK 15 78 - 19 - 2730/3.0=3, ~8891=2...(10) QE MET 59 - HB3 PRO 43 OK 14 85 - 17 - 1942/1.8=5, ~1912=1...(6) HB VAL 69 - HB3 PRO 43 lone 7 95 - 8 - 2.1/8615=1 HB3 ARG 63 - HB3 PRO 43 lone 4 78 - 5 - HB2 ARG 63 - HB3 PRO 43 lone 4 76 - 5 - HG2 GLU 75 - HB3 PRO 43 lone 4 98 - 4 - HB2 GLU 75 - HB3 PRO 43 lone 3 89 - 3 - HB2 LYS 21 - HB3 PRO 43 lone 1 68 - 1 - HB ILE 19 - HB3 PRO 43 lone 1 68 - 1 - HG12 ILE 19 - HB3 PRO 43 lone 1 65 - 1 - HB3 HIS 4 - HB3 PRO 43 lone 0 81 - 1 - Peak 1513 from cnoeabs.peaks (3.49, 2.08, 30.50 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 43 + HB3 PRO 43 OK 100 100 - 100 - 3.0=100 Peak 1514 from cnoeabs.peaks (3.43, 2.08, 30.50 ppm; 4.24 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 43 + HB3 PRO 43 OK 100 100 - 100 - 3.0=100 HA VAL 78 + HB3 PRO 43 OK 47 99 - 48 - 1530/2.3=9, 1522/2.3=9...(14) HA VAL 50 - HB3 PRO 43 OK 45 100 - 44 - 1530/2.3=9, 1522/2.3=8...(14) Peak 1515 from cnoeabs.peaks (8.00, 2.08, 30.50 ppm; 5.34 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 44 + HB3 PRO 43 OK 100 100 - 100 - 4.1=100 H ALA 77 - HB3 PRO 43 OK 41 100 - 41 - ~8052=6, 1499/2.3=6...(14) H TYR 60 - HB3 PRO 43 OK 36 93 - 38 - 1499/2.3=7, 6792/1.8=6...(11) Peak 1516 from cnoeabs.peaks (4.17, 2.06, 27.68 ppm; 5.03 A): 2 out of 5 assignments used, quality = 1.00: * HA PRO 43 + HG2 PRO 43 OK 100 100 - 100 - 3.8=100 HA ARG 25 + HG2 PRO 43 OK 59 92 - 65 - 1508/2.3=12, 1484/2.3=9...(25) HA TYR 60 - HG2 PRO 43 OK 22 68 - 32 - 1508/2.3=5, ~1515=4...(11) HB THR 55 - HG2 PRO 43 OK 20 65 - 30 - ~8292=6, ~8297=4...(10) HA LEU 62 - HG2 PRO 43 lone 6 63 - 10 - 1508/2.3=1, ~8484=1 Peak 1517 from cnoeabs.peaks (1.91, 2.06, 27.68 ppm; 3.40 A): 1 out of 13 assignments used, quality = 1.00: * HB2 PRO 43 + HG2 PRO 43 OK 100 100 - 100 - 2.3=100 HB2 MET 59 - HG2 PRO 43 OK 42 99 - 43 - 1525/1.8=5, 1505/2.3=5...(19) HB2 ARG 25 - HG2 PRO 43 OK 42 97 - 43 - 1525/1.8=5, 1509/2.3=4...(18) QE MET 82 - HG2 PRO 43 OK 36 95 - 38 - 8919/2.3=7, 2793/2.3=6...(14) QE MET 42 - HG2 PRO 43 OK 28 100 - 28 - 8008/2.3=12, 1477/2.3=3...(6) HB3 PRO 11 - HG2 PRO 43 OK 24 85 - 29 - 53/1.8=3, 2.3/1520=3...(14) HB VAL 81 - HG2 PRO 43 OK 24 76 - 31 - 2730/2.3=5, ~8891=4...(13) HB2 GLU 56 - HG2 PRO 43 OK 17 97 - 18 - 1509/2.3=2, 1525/1.8=2...(5) QE MET 59 - HG2 PRO 43 OK 13 68 - 20 - 1942/2.3=5, ~1912=2...(9) HB ILE 33 - HG2 PRO 43 lone 5 99 - 5 - HB3 ARG 36 - HG2 PRO 43 lone 5 92 - 5 - HB VAL 67 - HG2 PRO 43 lone 5 97 - 5 - HB2 GLN 71 - HG2 PRO 43 lone 2 60 - 4 - Peak 1518 from cnoeabs.peaks (2.08, 2.06, 27.68 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: HG2 PRO 43 + HG2 PRO 43 OK 95 95 - 100 Reference assignment not found: HB3 PRO 43 - HG2 PRO 43 Peak 1519 from cnoeabs.peaks (2.06, 2.06, 27.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 43 + HG2 PRO 43 OK 100 100 - 100 Peak 1520 from cnoeabs.peaks (1.95, 2.06, 27.68 ppm; 3.01 A): 1 out of 17 assignments used, quality = 1.00: * HG3 PRO 43 + HG2 PRO 43 OK 100 100 - 100 - 1.8=100 HB2 ARG 65 - HG2 PRO 43 OK 34 100 - 34 - 2151=5, 1512/2.3=3...(14) HG2 GLU 13 - HG2 PRO 43 OK 30 95 - 32 - 125=4, 123/2.3=3...(16) HB3 LYS 80 - HG2 PRO 43 OK 29 97 - 30 - 2649=3, 1512/2.3=3...(13) HG3 PRO 11 - HG2 PRO 43 OK 24 99 - 24 - 1512/2.3=2, 67/2.3=2...(10) HB2 GLU 13 - HG2 PRO 43 OK 23 73 - 32 - 3.0/125=2, 111=2...(13) HB VAL 81 - HG2 PRO 43 OK 19 78 - 24 - 2730/2.3=4, ~8891=3...(9) QE MET 59 - HG2 PRO 43 OK 15 85 - 18 - 1942/2.3=5, 4.1/1517=2...(8) HB VAL 69 - HG2 PRO 43 lone 8 95 - 8 - HB3 ARG 63 - HG2 PRO 43 lone 4 78 - 5 - HB2 ARG 63 - HG2 PRO 43 lone 4 76 - 5 - HG2 GLU 75 - HG2 PRO 43 lone 4 98 - 4 - HB2 GLU 75 - HG2 PRO 43 lone 3 89 - 4 - HB ILE 19 - HG2 PRO 43 lone 1 68 - 1 - HB2 LYS 21 - HG2 PRO 43 lone 1 68 - 1 - HG12 ILE 19 - HG2 PRO 43 lone 1 65 - 1 - HB3 HIS 4 - HG2 PRO 43 lone 1 81 - 1 - Peak 1521 from cnoeabs.peaks (3.49, 2.06, 27.68 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 43 + HG2 PRO 43 OK 100 100 - 100 - 2.3=100 Peak 1522 from cnoeabs.peaks (3.43, 2.06, 27.68 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 43 + HG2 PRO 43 OK 100 100 - 100 - 2.3=100 HA VAL 78 - HG2 PRO 43 OK 44 99 - 45 - 1530/1.8=9, 1514/2.3=8...(14) HA VAL 50 - HG2 PRO 43 OK 41 100 - 41 - 1530/1.8=9, 1514/2.3=7...(13) Peak 1525 from cnoeabs.peaks (1.91, 1.95, 27.68 ppm; 2.93 A): 1 out of 13 assignments used, quality = 1.00: * HB2 PRO 43 + HG3 PRO 43 OK 100 100 - 100 - 2.3=100 HB2 MET 59 - HG3 PRO 43 OK 37 99 - 38 - 1.8/1922=4, 1505/2.3=3...(19) HB2 ARG 25 - HG3 PRO 43 OK 32 97 - 34 - 1509/2.3=3, 1517/1.8=3...(15) QE MET 82 - HG3 PRO 43 OK 24 95 - 25 - 8919/2.3=5, 2793/2.3=4...(10) HB3 PRO 11 - HG3 PRO 43 OK 21 85 - 24 - 53=3, 1517/1.8=2...(10) QE MET 42 - HG3 PRO 43 OK 20 100 - 20 - 8008/2.3=9, 1517/1.8=2...(6) HB VAL 81 - HG3 PRO 43 OK 16 76 - 21 - 2730/2.3=4, ~8891=3...(8) QE MET 59 - HG3 PRO 43 OK 12 68 - 19 - 1942/2.3=4, 4.1/1922=2...(9) HB2 GLU 56 - HG3 PRO 43 OK 11 97 - 11 - 1517/1.8=1, 1509/2.3=1 HB ILE 33 - HG3 PRO 43 lone 4 99 - 4 - HB VAL 67 - HG3 PRO 43 lone 3 97 - 3 - HB3 ARG 36 - HG3 PRO 43 lone 3 92 - 3 - HB2 GLN 71 - HG3 PRO 43 lone 1 60 - 2 - Peak 1526 from cnoeabs.peaks (2.08, 1.95, 27.68 ppm; 2.87 A): 2 out of 10 assignments used, quality = 1.00: * HB3 PRO 43 + HG3 PRO 43 OK 100 100 - 100 - 2.3=100 HG2 PRO 43 + HG3 PRO 43 OK 95 95 - 100 - 1.8=100 HG3 GLU 13 - HG3 PRO 43 OK 25 100 - 25 - 131=4, 1478/2.3=2...(12) HB3 GLU 13 - HG3 PRO 43 OK 24 97 - 25 - 117=3, 2764/2.3=2...(12) HB2 MET 82 - HG3 PRO 43 OK 23 93 - 25 - 117=2, ~8921=2, ~8920=2...(14) HB3 ARG 65 - HG3 PRO 43 OK 22 90 - 25 - 2159=3, ~2151=2, ~1520=2...(11) HB2 LYS 80 - HG3 PRO 43 OK 14 63 - 22 - 2638=2, ~1520=2...(8) QE MET 27 - HG3 PRO 43 lone 2 83 - 3 - HB3 LYS 26 - HG3 PRO 43 lone 2 68 - 3 - HB2 GLU 72 - HG3 PRO 43 lone 2 68 - 2 - Peak 1527 from cnoeabs.peaks (2.06, 1.95, 27.68 ppm; 2.87 A): 2 out of 13 assignments used, quality = 1.00: * HG2 PRO 43 + HG3 PRO 43 OK 100 100 - 100 - 1.8=100 HB3 PRO 43 + HG3 PRO 43 OK 95 95 - 100 - 2.3=100 HB3 ARG 65 - HG3 PRO 43 OK 25 100 - 25 - 2159=4, ~2151=2, ~1520=2...(11) HG3 GLU 13 - HG3 PRO 43 OK 24 98 - 24 - 131=4, ~125=2, ~1520=2...(12) HB2 LYS 80 - HG3 PRO 43 OK 21 92 - 24 - 2638=3, ~1520=2...(8) HB3 ARG 25 - HG3 PRO 43 OK 19 60 - 32 - 1.8/1525=4, 649/2.3=3...(16) HB3 GLU 13 - HG3 PRO 43 OK 17 73 - 23 - 117=2, 1478/2.3=2...(12) HB2 MET 82 - HG3 PRO 43 OK 15 65 - 23 - ~8921=2, ~8920=2...(14) HG3 GLU 56 - HG3 PRO 43 lone 6 78 - 8 - HG LEU 41 - HG3 PRO 43 lone 6 78 - 7 - HB3 LYS 26 - HG3 PRO 43 lone 3 95 - 3 - HB2 GLU 72 - HG3 PRO 43 lone 2 95 - 2 - HB3 GLU 40 - HG3 PRO 43 lone 2 73 - 2 - Peak 1528 from cnoeabs.peaks (1.95, 1.95, 27.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 43 + HG3 PRO 43 OK 100 100 - 100 Peak 1529 from cnoeabs.peaks (3.49, 1.95, 27.68 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 43 + HG3 PRO 43 OK 100 100 - 100 - 2.3=100 Peak 1530 from cnoeabs.peaks (3.43, 1.95, 27.68 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 43 + HG3 PRO 43 OK 100 100 - 100 - 2.3=100 HA VAL 78 - HG3 PRO 43 OK 42 99 - 42 - 1522/1.8=8, 1482/2.3=7...(14) HA VAL 50 - HG3 PRO 43 OK 39 100 - 39 - 1522/1.8=8, 1482/2.3=6...(14) Peak 1532 from cnoeabs.peaks (8.00, 3.64, 45.19 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 44 + HA2 GLY 44 OK 100 100 - 100 - 3.0=100 H ALA 77 - HA2 GLY 44 OK 18 100 - 18 - 1536/1.8=5, 6576/3.6=4...(6) H TYR 60 - HA2 GLY 44 OK 12 93 - 13 - 1536/1.8=3, 1499/4.7=3...(5) Peak 1533 from cnoeabs.peaks (3.64, 3.64, 45.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 44 + HA2 GLY 44 OK 100 100 - 100 Peak 1534 from cnoeabs.peaks (4.01, 3.64, 45.19 ppm; 2.92 A): 1 out of 10 assignments used, quality = 1.00: * HA3 GLY 44 + HA2 GLY 44 OK 100 100 - 100 - 1.8=100 HA2 GLY 32 - HA2 GLY 44 lone 8 95 - 8 - 1537=3, 1536/3.0=1, ~990=1 HA ALA 61 - HA2 GLY 44 lone 5 100 - 5 - 6573/3.0=2 HD3 PRO 11 - HA2 GLY 44 lone 5 83 - 6 - 6573/3.0=1 HA ALA 79 - HA2 GLY 44 lone 5 76 - 6 - ~8056=1, ~7103=1, 6573/3.0=1 HA ILE 33 - HA2 GLY 44 lone 3 76 - 4 - HA PHE 74 - HA2 GLY 44 lone 2 87 - 3 - HA ARG 63 - HA2 GLY 44 lone 2 89 - 2 - HA THR 30 - HA2 GLY 44 lone 1 76 - 2 - HA ALA 48 - HA2 GLY 44 lone 1 57 - 2 - Peak 1535 from cnoeabs.peaks (7.40, 3.64, 45.19 ppm; 4.81 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 45 + HA2 GLY 44 OK 100 100 - 100 - 3.6=100 H CYS 54 - HA2 GLY 44 OK 26 90 - 28 - 6574/3.0=9, 1539/1.8=7...(4) HE ARG 66 - HA2 GLY 44 lone 6 81 - 7 - 1539/1.8=3, 6574/3.0=2 Peak 1536 from cnoeabs.peaks (8.00, 4.01, 45.19 ppm; 3.85 A): 1 out of 6 assignments used, quality = 1.00: * H GLY 44 + HA3 GLY 44 OK 100 100 - 100 - 3.0=100 H ALA 77 - HA3 GLY 44 OK 24 100 - 24 - 1532/1.8=5, 6576/3.6=4...(8) H ALA 77 - HA2 GLY 32 OK 22 94 - 24 - 7075/3.0=7, 7072=4...(7) H TYR 60 - HA3 GLY 44 OK 15 93 - 15 - 1532/1.8=4, 1499/4.7=3...(6) H GLY 44 - HA2 GLY 32 OK 12 94 - 13 - 6573=3, 3.0/1537=2...(4) H TYR 60 - HA2 GLY 32 lone 4 85 - 5 - Peak 1537 from cnoeabs.peaks (3.64, 4.01, 45.19 ppm; 2.90 A): 1 out of 10 assignments used, quality = 1.00: * HA2 GLY 44 + HA3 GLY 44 OK 100 100 - 100 - 1.8=100 HA LYS 21 - HA2 GLY 32 poor 9 76 - 12 - 428/3.0=3, 3.0/988=1...(6) HA2 GLY 44 - HA2 GLY 32 lone 8 94 - 8 - 1534=3, 3.0/1536=1, ~990=1 HA LYS 21 - HA3 GLY 44 lone 4 85 - 4 - HA ILE 38 - HA3 GLY 44 lone 3 92 - 3 - HA2 GLY 47 - HA3 GLY 44 lone 2 99 - 2 - HA ILE 38 - HA2 GLY 32 lone 1 83 - 2 - HA ILE 22 - HA3 GLY 44 lone 1 60 - 2 - HA ILE 22 - HA2 GLY 32 lone 1 52 - 2 - HA2 GLY 47 - HA2 GLY 32 lone 1 92 - 1 - Peak 1538 from cnoeabs.peaks (4.01, 4.01, 45.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA3 GLY 44 + HA3 GLY 44 OK 100 100 - 100 HA2 GLY 32 + HA2 GLY 32 OK 86 86 - 100 Peak 1539 from cnoeabs.peaks (7.40, 4.01, 45.19 ppm; 4.63 A): 1 out of 6 assignments used, quality = 1.00: * H ALA 45 + HA3 GLY 44 OK 100 100 - 100 - 3.6=100 H CYS 54 - HA3 GLY 44 OK 27 90 - 29 - 6574/3.0=9, 1535/1.8=7...(5) H ALA 45 - HA2 GLY 32 OK 10 94 - 10 - 6578=3, 3.6/1537=3, 4.6/1536=2 HE ARG 66 - HA3 GLY 44 poor 10 81 - 12 - 8518=2, 1535/1.8=2, 6574/3.0=2 HE ARG 66 - HA2 GLY 32 lone 6 72 - 8 - 8518=1 H CYS 54 - HA2 GLY 32 lone 4 81 - 5 - 4.3/8240=2 Peak 1540 from cnoeabs.peaks (7.40, 4.49, 51.68 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 45 + HA ALA 45 OK 100 100 - 100 - 2.9=100 H CYS 54 - HA ALA 45 OK 20 90 - 22 - 1544/2.1=9, 4.5/8060=5...(5) HE ARG 66 - HA ALA 45 lone 3 81 - 4 - 1544/2.1=1 Peak 1541 from cnoeabs.peaks (4.49, 4.49, 51.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 45 + HA ALA 45 OK 100 100 - 100 Peak 1542 from cnoeabs.peaks (1.46, 4.49, 51.68 ppm; 3.23 A): 1 out of 6 assignments used, quality = 1.00: * QB ALA 45 + HA ALA 45 OK 100 100 - 100 - 2.1=100 HB3 ARG 16 - HA ALA 45 OK 27 98 - 28 - ~8062=6, ~8064=4...(12) HG3 LYS 80 - HA ALA 45 OK 10 96 - 11 - 6580/2.9=2, ~8071=2 HG LEU 17 - HA ALA 45 lone 6 60 - 10 - ~8068=3, ~8967=1, ~8966=1 QB ALA 79 - HA ALA 45 lone 5 99 - 5 - 6580/2.9=1 QB ALA 39 - HA ALA 45 lone 4 76 - 6 - ~8062=2 Peak 1543 from cnoeabs.peaks (9.32, 4.49, 51.68 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.89: * H SER 46 + HA ALA 45 OK 89 100 - 89 - 3.6=88, 8138/8132=4 Peak 1544 from cnoeabs.peaks (7.40, 1.46, 21.43 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 45 + QB ALA 45 OK 100 100 - 100 - 2.9=100 H CYS 54 - QB ALA 45 OK 25 90 - 27 - 4.3/8072=7, 4.5/8066=4...(8) HE ARG 66 - QB ALA 45 lone 3 81 - 4 - Peak 1545 from cnoeabs.peaks (4.49, 1.46, 21.43 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 45 + QB ALA 45 OK 100 100 - 100 - 2.1=100 HA LYS 26 - QB ALA 45 OK 19 85 - 22 - 6579/2.9=3, 3.0/8071=3...(10) HA HIS 23 - QB ALA 45 lone 3 100 - 3 - Peak 1546 from cnoeabs.peaks (1.46, 1.46, 21.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 45 + QB ALA 45 OK 100 100 - 100 Peak 1547 from cnoeabs.peaks (9.32, 1.46, 21.43 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * H SER 46 + QB ALA 45 OK 100 100 - 100 - 3.6=100 Peak 1548 from cnoeabs.peaks (9.32, 4.66, 56.30 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * H SER 46 + HA SER 46 OK 100 100 - 100 - 3.0=100 Peak 1549 from cnoeabs.peaks (4.66, 4.66, 56.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 46 + HA SER 46 OK 100 100 - 100 Peak 1550 from cnoeabs.peaks (3.91, 4.66, 56.30 ppm; 4.88 A): 1 out of 6 assignments used, quality = 1.00: * HB2 SER 46 + HA SER 46 OK 100 100 - 100 - 3.0=100 HA LEU 20 - HA SER 46 OK 10 90 - 11 - 6593/3.6=3, 1560/3.0=2...(4) HA ARG 16 - HA SER 46 OK 10 68 - 15 - 6593/3.6=4, 6587/3.0=3...(5) HA VAL 67 - HA SER 46 lone 7 95 - 7 - 1560/3.0=1, 6587/3.0=1 HA GLU 14 - HA SER 46 lone 5 95 - 5 - 6587/3.0=1 HA GLU 56 - HA SER 46 lone 3 68 - 5 - Peak 1551 from cnoeabs.peaks (4.36, 4.66, 56.30 ppm; 4.50 A): 1 out of 5 assignments used, quality = 1.00: * HB3 SER 46 + HA SER 46 OK 100 100 - 100 - 3.0=100 HA LYS 84 - HA SER 46 OK 22 100 - 22 - 3.6/7232=6, 6594/3.6=4...(8) HA ASP 18 - HA SER 46 OK 17 93 - 18 - 6588/3.0=4, 6594/3.6=3...(6) HB2 SER 24 - HA SER 46 OK 10 100 - 10 - 6594/3.6=3, 1556/3.0=2...(4) HA VAL 69 - HA SER 46 lone 3 76 - 4 - 6594/3.6=1 Peak 1552 from cnoeabs.peaks (9.16, 4.66, 56.30 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 47 + HA SER 46 OK 100 100 - 100 - 3.6=100 Peak 1553 from cnoeabs.peaks (9.32, 3.91, 65.47 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * H SER 46 + HB2 SER 46 OK 100 100 - 100 - 3.9=100 Peak 1554 from cnoeabs.peaks (4.66, 3.91, 65.47 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 46 + HB2 SER 46 OK 100 100 - 100 - 3.0=100 HA ASP 85 - HB2 SER 46 OK 38 100 - 38 - 8939/1.8=19, 6586/3.9=6...(7) HA HIS 3 - HB2 SER 46 lone 8 95 - 8 - 1559/1.8=2, 6592/4.5=2...(4) Peak 1555 from cnoeabs.peaks (3.91, 3.91, 65.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 46 + HB2 SER 46 OK 100 100 - 100 Peak 1556 from cnoeabs.peaks (4.36, 3.91, 65.47 ppm; 3.54 A): 1 out of 5 assignments used, quality = 1.00: * HB3 SER 46 + HB2 SER 46 OK 100 100 - 100 - 1.8=100 HA LYS 84 - HB2 SER 46 OK 11 100 - 11 - 1551/3.0=3, 6594/4.5=2...(4) HA ASP 18 - HB2 SER 46 lone 9 93 - 9 - 1551/3.0=2, 6588/3.9=2 HB2 SER 24 - HB2 SER 46 lone 6 100 - 6 - 6594/4.5=1, 1551/3.0=1 HA VAL 69 - HB2 SER 46 lone 2 76 - 3 - Peak 1557 from cnoeabs.peaks (9.16, 3.91, 65.47 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 47 + HB2 SER 46 OK 100 100 - 100 - 4.5=100 Peak 1558 from cnoeabs.peaks (9.32, 4.36, 65.47 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * H SER 46 + HB3 SER 46 OK 100 100 - 100 - 3.9=100 Peak 1559 from cnoeabs.peaks (4.66, 4.36, 65.47 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 46 + HB3 SER 46 OK 100 100 - 100 - 3.0=100 HA ASP 85 - HB3 SER 46 OK 39 100 - 39 - 8939=17, 1554/1.8=7...(9) HA HIS 3 - HB3 SER 46 lone 7 95 - 7 - 1554/1.8=2, 6592/4.5=1 Peak 1560 from cnoeabs.peaks (3.91, 4.36, 65.47 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: * HB2 SER 46 + HB3 SER 46 OK 100 100 - 100 - 1.8=100 HA LEU 20 - HB3 SER 46 lone 6 90 - 6 - 1550/3.0=1 HA VAL 67 - HB3 SER 46 lone 4 95 - 4 - HA ARG 16 - HB3 SER 46 lone 3 68 - 5 - 6593/4.5=1, 6587/3.9=1 HA GLU 14 - HB3 SER 46 lone 2 95 - 3 - HA GLU 56 - HB3 SER 46 lone 1 68 - 2 - Peak 1561 from cnoeabs.peaks (4.36, 4.36, 65.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 46 + HB3 SER 46 OK 100 100 - 100 Peak 1562 from cnoeabs.peaks (9.16, 4.36, 65.47 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.98: * H GLY 47 + HB3 SER 46 OK 98 100 - 98 - 4.5=93, 6592/3.0=30...(7) Peak 1563 from cnoeabs.peaks (9.16, 3.64, 47.85 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 47 + HA2 GLY 47 OK 100 100 - 100 - 3.0=100 Peak 1564 from cnoeabs.peaks (3.64, 3.64, 47.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 47 + HA2 GLY 47 OK 100 100 - 100 Peak 1565 from cnoeabs.peaks (4.09, 3.64, 47.85 ppm; 2.90 A): 1 out of 4 assignments used, quality = 1.00: * HA3 GLY 47 + HA2 GLY 47 OK 100 100 - 100 - 1.8=100 HA LYS 80 - HA2 GLY 47 OK 16 100 - 16 - 6596/3.0=3, ~8097=2...(9) HA MET 76 - HA2 GLY 47 lone 4 87 - 5 - HA ARG 31 - HA2 GLY 47 lone 2 65 - 3 - Peak 1566 from cnoeabs.peaks (8.30, 3.64, 47.85 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 48 + HA2 GLY 47 OK 100 100 - 100 - 3.6=100 H HIS 4 - HA2 GLY 47 lone 5 65 - 7 - 1572/1.8=2, 6597/3.0=2 Peak 1567 from cnoeabs.peaks (8.05, 3.64, 47.85 ppm; 5.00 A): 4 out of 4 assignments used, quality = 0.91: * H VAL 50 + HA2 GLY 47 OK 78 100 - 79 - 3.9/8090=25, 6624/3.6=22...(11) H LEU 17 + HA2 GLY 47 OK 35 100 - 35 - 1573/1.8=8, 4.3/1568=6...(11) H ASP 18 + HA2 GLY 47 OK 25 81 - 31 - 6624/3.6=9, 1573/1.8=6...(7) H LYS 26 + HA2 GLY 47 OK 17 99 - 17 - 1573/1.8=4, 6606/3.6=3...(5) Peak 1568 from cnoeabs.peaks (2.22, 3.64, 47.85 ppm; 4.26 A): 5 out of 9 assignments used, quality = 0.92: * HB VAL 50 + HA2 GLY 47 OK 77 100 - 77 - 2.1/8090=26, ~8093=18...(9) HB2 ARG 16 + HA2 GLY 47 OK 36 100 - 36 - 1574/1.8=7, 1630=5...(14) HB2 PRO 11 + HA2 GLY 47 OK 24 68 - 35 - ~7245=12, 2.3/8089=5...(7) HB VAL 78 + HA2 GLY 47 OK 20 99 - 20 - 1574/1.8=5, 2.1/8092=4...(5) HG2 GLU 49 + HA2 GLY 47 OK 12 76 - 16 - 3.0/8089=4, 1574/1.8=3...(4) HG2 GLN 71 - HA2 GLY 47 lone 7 97 - 8 - 1574/1.8=1 HB2 GLU 40 - HA2 GLY 47 lone 5 87 - 6 - 4.6/6534=2 HG2 GLU 40 - HA2 GLY 47 lone 5 87 - 5 - 4.9/6534=1 HG2 GLU 72 - HA2 GLY 47 lone 4 97 - 4 - Peak 1569 from cnoeabs.peaks (9.16, 4.09, 47.85 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 47 + HA3 GLY 47 OK 100 100 - 100 - 3.0=100 Peak 1570 from cnoeabs.peaks (3.64, 4.09, 47.85 ppm; 2.86 A): 1 out of 5 assignments used, quality = 1.00: * HA2 GLY 47 + HA3 GLY 47 OK 100 100 - 100 - 1.8=100 HD3 ARG 16 - HA3 GLY 47 poor 10 65 - 15 - 3.5/1574=2, ~240=2...(8) HA ILE 38 - HA3 GLY 47 lone 5 78 - 7 - HA LYS 21 - HA3 GLY 47 lone 3 68 - 5 - HA2 GLY 44 - HA3 GLY 47 lone 3 99 - 3 - Peak 1571 from cnoeabs.peaks (4.09, 4.09, 47.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 47 + HA3 GLY 47 OK 100 100 - 100 Peak 1572 from cnoeabs.peaks (8.30, 4.09, 47.85 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 48 + HA3 GLY 47 OK 100 100 - 100 - 3.6=100 H HIS 4 - HA3 GLY 47 lone 6 65 - 8 - 3.6/8102=3, 6597/3.0=2 Peak 1573 from cnoeabs.peaks (8.05, 4.09, 47.85 ppm; 5.41 A): 3 out of 4 assignments used, quality = 0.94: * H VAL 50 + HA3 GLY 47 OK 87 100 - 87 - 3.9/8093=28, 6624/3.6=25...(13) H LEU 17 + HA3 GLY 47 OK 38 100 - 38 - 1567/1.8=10, 4.3/1574=6...(11) H ASP 18 + HA3 GLY 47 OK 30 81 - 37 - 6624/3.6=11, 6623=7...(10) H LYS 26 - HA3 GLY 47 OK 22 99 - 22 - 1567/1.8=5, 6606/3.6=3...(6) Peak 1574 from cnoeabs.peaks (2.22, 4.09, 47.85 ppm; 4.51 A): 4 out of 9 assignments used, quality = 0.94: * HB VAL 50 + HA3 GLY 47 OK 82 100 - 82 - 2.1/8093=27, ~8090=21...(10) HB2 ARG 16 + HA3 GLY 47 OK 41 100 - 41 - 1568/1.8=8, ~213=6...(14) HB VAL 78 + HA3 GLY 47 OK 28 99 - 28 - 2.1/8095=5, 1568/1.8=4...(9) HB2 PRO 11 + HA3 GLY 47 OK 27 68 - 40 - ~7245=14, 2.3/8097=8...(7) HG2 GLU 49 - HA3 GLY 47 OK 19 76 - 25 - 5.2/8103=10, 3.0/8100=4...(5) HG2 GLN 71 - HA3 GLY 47 lone 9 97 - 9 - 1568/1.8=2 HG2 GLU 40 - HA3 GLY 47 lone 5 87 - 6 - 1568/1.8=1 HB2 GLU 40 - HA3 GLY 47 lone 5 87 - 6 - 1568/1.8=1 HG2 GLU 72 - HA3 GLY 47 lone 5 97 - 5 - Peak 1575 from cnoeabs.peaks (8.30, 4.04, 54.81 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 48 + HA ALA 48 OK 100 100 - 100 - 2.9=100 H ALA 48 - HA ALA 79 OK 13 95 - 14 - 6603=4, 4.6/1578=2...(6) H HIS 4 - HA ALA 48 lone 1 65 - 2 - H HIS 4 - HA ALA 79 lone 1 58 - 1 - Peak 1576 from cnoeabs.peaks (4.04, 4.04, 54.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 48 + HA ALA 48 OK 100 100 - 100 HA ALA 79 + HA ALA 79 OK 93 93 - 100 Peak 1577 from cnoeabs.peaks (1.38, 4.04, 54.81 ppm; 2.86 A): 1 out of 14 assignments used, quality = 1.00: * QB ALA 48 + HA ALA 48 OK 100 100 - 100 - 2.1=100 HG2 LYS 80 - HA ALA 79 OK 15 80 - 19 - 7125/3.6=4, 1.8/2613=3...(10) HB3 LEU 20 - HA ALA 48 lone 9 98 - 9 - 6604/2.9=1, 6613/3.6=1, ~390=1 QB ALA 61 - HA ALA 48 lone 9 95 - 10 - 6604/2.9=2, 1583=1, 6613/3.6=1 QB ALA 48 - HA ALA 79 lone 9 95 - 10 - 1583=2, 2.9/1575=2, 3.7/1578=1 HG2 LYS 80 - HA ALA 48 lone 6 89 - 6 - 6604/2.9=2 QB ALA 61 - HA ALA 79 lone 5 87 - 6 - 1986/3.6=1 HG3 LYS 37 - HA ALA 48 lone 4 85 - 5 - HG3 LYS 37 - HA ALA 79 lone 3 76 - 3 - HB3 LEU 20 - HA ALA 79 lone 2 91 - 2 - HG2 LYS 26 - HA ALA 79 lone 2 60 - 3 - 7125/3.6=2 HG3 LYS 26 - HA ALA 79 lone 2 60 - 3 - 7125/3.6=2 HG2 LYS 26 - HA ALA 48 lone 1 68 - 2 - HG3 LYS 26 - HA ALA 48 lone 1 68 - 2 - Peak 1578 from cnoeabs.peaks (7.83, 4.04, 54.81 ppm; 4.77 A): 1 out of 6 assignments used, quality = 1.00: * H GLU 49 + HA ALA 48 OK 100 100 - 100 - 3.6=100 H ASP 73 - HA ALA 48 OK 29 100 - 29 - 6605/2.9=10, 1585/2.1=8...(6) H GLU 49 - HA ALA 79 OK 23 95 - 24 - 4.6/1575=3, 8120/2.1=3...(8) H ASP 73 - HA ALA 79 OK 11 95 - 12 - 4.7/8874=2, 8120/2.1=1...(4) H SER 86 - HA ALA 48 lone 4 60 - 7 - 6605/2.9=3, 4.4/8112=1 H SER 86 - HA ALA 79 lone 2 53 - 4 - Peak 1579 from cnoeabs.peaks (7.91, 4.04, 54.81 ppm; 4.59 A): 3 out of 4 assignments used, quality = 0.76: * H LYS 51 + HA ALA 48 OK 57 100 - 57 - 6620/3.6=18, 6641=15...(14) H LYS 51 + HA ALA 79 OK 37 95 - 39 - 6641=10, 4.0/1676=6...(13) H ILE 22 + HA ALA 48 OK 13 90 - 15 - 6620/3.6=4, 1677/1581=1 H ILE 22 - HA ALA 79 lone 7 82 - 9 - Peak 1580 from cnoeabs.peaks (1.64, 4.04, 54.81 ppm; 3.92 A): 8 out of 30 assignments used, quality = 0.85: * HB2 LYS 51 + HA ALA 48 OK 45 100 - 45 - 1.8/1581=11, 4.0/1579=10...(11) HB2 LYS 51 + HA ALA 79 OK 30 95 - 32 - 1.8/1581=8, 4.0/1579=6...(10) HB3 MET 76 + HA ALA 79 OK 24 93 - 27 - ~7102=5, ~2618=5...(8) HG LEU 20 + HA ALA 48 OK 14 93 - 15 - 8111/2.1=2, 3.0/1577=2...(6) HG3 ARG 66 + HA ALA 48 OK 12 99 - 12 - 8111/2.1=2, 3.0/8545=1...(5) HG2 ARG 66 + HA ALA 48 OK 12 99 - 12 - 8111/2.1=2, 3.0/8545=1...(5) HG LEU 62 + HA ALA 48 OK 12 100 - 12 - ~8482=2, 8111/2.1=2...(5) HG LEU 62 + HA ALA 79 OK 11 94 - 11 - 2013/3.6=2, 5.2/2614=1...(6) HG12 ILE 38 - HA ALA 48 lone 8 90 - 9 - 3.1/8114=1, 8111/2.1=1 HB3 MET 76 - HA ALA 48 lone 7 99 - 7 - 1664=1 HD3 LYS 37 - HA ALA 48 lone 7 73 - 9 - 8111/2.1=1 HG12 ILE 38 - HA ALA 79 lone 6 82 - 8 - 2.1/7907=1, 3.1/8114=1 HG3 ARG 31 - HA ALA 79 lone 6 84 - 7 - HD3 LYS 21 - HA ALA 48 lone 5 99 - 5 - HD2 LYS 21 - HA ALA 48 lone 5 99 - 5 - HB3 LYS 37 - HA ALA 48 lone 5 60 - 8 - HG3 ARG 66 - HA ALA 79 lone 5 93 - 5 - HG2 ARG 66 - HA ALA 79 lone 5 92 - 5 - HG LEU 20 - HA ALA 79 lone 4 85 - 5 - HG12 ILE 22 - HA ALA 48 lone 4 71 - 6 - 4.6/1579=2 HG3 ARG 31 - HA ALA 48 lone 4 92 - 4 - HD3 LYS 21 - HA ALA 79 lone 3 92 - 4 - HD2 LYS 21 - HA ALA 79 lone 3 92 - 4 - HB3 LYS 37 - HA ALA 79 lone 3 53 - 6 - ~7109=2, ~8863=1 HD3 LYS 37 - HA ALA 79 lone 3 65 - 5 - ~7109=2 HG12 ILE 22 - HA ALA 79 lone 3 63 - 4 - 4.6/1579=1 HD3 LYS 84 - HA ALA 48 lone 2 65 - 3 - HD2 LYS 84 - HA ALA 48 lone 2 63 - 3 - HD3 LYS 84 - HA ALA 79 lone 1 58 - 2 - HD2 LYS 84 - HA ALA 79 lone 1 55 - 2 - Peak 1581 from cnoeabs.peaks (1.32, 4.04, 54.81 ppm; 3.66 A): 6 out of 6 assignments used, quality = 0.75: * HB3 LYS 51 + HA ALA 48 OK 35 100 - 35 - 1676=10, 4.0/1579=8...(9) HB3 LYS 51 + HA ALA 79 OK 23 95 - 24 - 1676=7, 4.0/1579=5...(8) HD2 LYS 51 + HA ALA 48 OK 20 78 - 26 - 3.9/1676=6, 6.2/1579=5...(8) HD3 LYS 51 + HA ALA 48 OK 19 76 - 26 - 3.9/1676=6, 6.2/1579=5...(8) HD2 LYS 51 + HA ALA 79 OK 13 70 - 19 - 3.9/1676=4, 6.2/1579=3...(8) HD3 LYS 51 + HA ALA 79 OK 13 68 - 19 - 3.9/1676=4, 6.2/1579=3...(7) Peak 1582 from cnoeabs.peaks (8.30, 1.38, 17.98 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 48 + QB ALA 48 OK 100 100 - 100 - 2.9=100 H ALA 48 - QB ALA 61 poor 7 57 - 13 - 6604=3, 2.9/1577=2...(4) H HIS 4 - QB ALA 48 lone 2 65 - 2 - H HIS 4 - QB ALA 61 lone 0 30 - 1 - Peak 1583 from cnoeabs.peaks (4.04, 1.38, 17.98 ppm; 2.75 A): 1 out of 22 assignments used, quality = 1.00: * HA ALA 48 + QB ALA 48 OK 100 100 - 100 - 2.1=100 HA ALA 61 - QB ALA 61 OK 30 30 - 100 - 2.1=100 HA ARG 63 - QB ALA 61 poor 10 49 - 20 - ~6840=3, 2.9/8490=3...(9) HA ALA 79 - QB ALA 48 lone 9 99 - 9 - 1577=2, 1575/2.9=2, 1578/3.7=1 HD3 PRO 11 - QB ALA 48 lone 6 97 - 6 - 6603/2.9=1, 3.0/8110=1 HD3 PRO 11 - QB ALA 61 poor 6 52 - 12 - ~6806=2, ~8443=1...(5) HA ALA 61 - QB ALA 48 lone 6 65 - 9 - 1976=2, 3.0/6817=1, 3.6/6828=1 HA ALA 48 - QB ALA 61 lone 5 57 - 9 - 1577=2, 2.9/6604=1 HA PHE 74 - QB ALA 48 lone 4 96 - 4 - HA PHE 74 - QB ALA 61 lone 3 50 - 6 - 8749/8338=1 HA THR 30 - QB ALA 61 lone 3 54 - 6 - HA ALA 79 - QB ALA 61 lone 3 54 - 5 - 1577=1, 3.6/7125=1 HA ILE 33 - QB ALA 48 lone 3 99 - 3 - HB3 SER 24 - QB ALA 48 lone 3 78 - 3 - HA ARG 63 - QB ALA 48 lone 3 95 - 3 - HA THR 30 - QB ALA 48 lone 2 99 - 2 - HA ILE 33 - QB ALA 61 lone 2 54 - 3 - HA2 GLY 32 - QB ALA 61 lone 1 44 - 2 - HA2 GLY 32 - QB ALA 48 lone 1 89 - 1 - HA3 GLY 44 - QB ALA 61 lone 1 26 - 4 - HA3 GLY 44 - QB ALA 48 lone 1 57 - 1 - HB3 SER 24 - QB ALA 61 lone 0 38 - 1 - Peak 1584 from cnoeabs.peaks (1.38, 1.38, 17.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 48 + QB ALA 48 OK 100 100 - 100 QB ALA 61 + QB ALA 61 OK 49 49 - 100 Peak 1585 from cnoeabs.peaks (7.83, 1.38, 17.98 ppm; 3.64 A): 1 out of 6 assignments used, quality = 0.99: * H GLU 49 + QB ALA 48 OK 99 100 - 99 - 3.7=98, 6605/2.9=19...(6) H ASP 73 - QB ALA 48 OK 23 100 - 23 - 6605/2.9=7, 6613=5...(5) H GLU 49 - QB ALA 61 poor 9 57 - 15 - 6613=3, 2.9/8122=2...(6) H ASP 73 - QB ALA 61 poor 9 57 - 15 - 6613=4, 8739/8657=2...(5) H SER 86 - QB ALA 48 lone 3 60 - 5 - 6605/2.9=2, 8103/4.7=1 H SER 86 - QB ALA 61 lone 0 27 - 1 - Peak 1586 from cnoeabs.peaks (7.83, 3.96, 59.00 ppm; 3.96 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 49 + HA GLU 49 OK 100 100 - 100 - 2.9=100 H ASP 73 + HA GLU 49 OK 53 100 - 53 - 1594/3.0=10, 1608/4.0=8...(12) H SER 86 - HA GLU 49 lone 4 60 - 6 - Peak 1587 from cnoeabs.peaks (3.96, 3.96, 59.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 49 + HA GLU 49 OK 100 100 - 100 Peak 1588 from cnoeabs.peaks (2.48, 3.96, 59.00 ppm; 4.03 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 49 + HA GLU 49 OK 100 100 - 100 - 3.0=100 HB VAL 53 + HA GLU 49 OK 46 95 - 48 - 2.1/8123=10, 6628/3.6=6...(16) HG3 GLN 71 - HA GLU 49 OK 33 97 - 34 - 6615/2.9=4, 3.5/1593=4...(14) HG2 MET 82 - HA GLU 49 OK 28 100 - 28 - 1603/3.0=4, 1617/4.0=4...(10) Peak 1589 from cnoeabs.peaks (1.78, 3.96, 59.00 ppm; 3.80 A): 1 out of 10 assignments used, quality = 1.00: * HB3 GLU 49 + HA GLU 49 OK 100 100 - 100 - 3.0=100 HG2 PRO 11 - HA GLU 49 OK 31 100 - 31 - 1597/3.0=4, 2.3/1591=4...(15) HB2 ARG 31 - HA GLU 49 OK 24 99 - 24 - 1597/3.0=4, 1602=2...(11) HB3 ARG 31 - HA GLU 49 OK 24 99 - 24 - 1597/3.0=4, 1602=2...(11) HB2 LYS 84 - HA GLU 49 OK 16 99 - 16 - 4.0/1593=2, 1597/3.0=2...(8) HB2 ARG 66 - HA GLU 49 lone 9 99 - 9 - 4.0/1593=1 HB3 LYS 21 - HA GLU 49 lone 8 93 - 9 - 4.0/6174=1, 6629/3.6=1 HG3 ARG 25 - HA GLU 49 lone 8 89 - 9 - 6629/3.6=2 HG2 ARG 25 - HA GLU 49 lone 7 83 - 8 - 673/3.6=1 QE MET 76 - HA GLU 49 lone 4 99 - 4 - Peak 1590 from cnoeabs.peaks (2.20, 3.96, 59.00 ppm; 3.53 A): 3 out of 6 assignments used, quality = 0.93: * HG2 GLU 49 + HA GLU 49 OK 83 100 - 83 - 4.0=68, 1.8/1591=18...(9) HG2 GLU 72 + HA GLU 49 OK 40 96 - 43 - 2422=8, 1.8/2429=6...(15) HB2 GLU 40 + HA GLU 49 OK 26 100 - 26 - 1350=4, 1.8/1358=3...(11) HG2 GLU 40 - HA GLU 49 OK 25 100 - 25 - 7950=4, 3.0/1350=3...(10) HB2 ARG 16 - HA GLU 49 OK 25 71 - 35 - 4.3/1592=4, 1.8/8121=4...(16) HB VAL 50 - HA GLU 49 OK 23 76 - 30 - 6630/3.6=8, 2.1/8153=5...(10) Peak 1591 from cnoeabs.peaks (2.27, 3.96, 59.00 ppm; 3.66 A): 4 out of 6 assignments used, quality = 0.94: * HG3 GLU 49 + HA GLU 49 OK 88 100 - 88 - 4.0=76, 1.8/1609=19...(11) HB3 MET 42 + HA GLU 49 OK 23 100 - 23 - 1599/3.0=4, 6631/3.6=4...(8) HB2 PRO 11 + HA GLU 49 OK 21 78 - 27 - 2.3/1589=4, 1599/3.0=3...(13) HG2 MET 42 + HA GLU 49 OK 20 87 - 23 - 6631/3.6=3, 1599/3.0=3...(10) HG2 GLU 56 - HA GLU 49 poor 10 89 - 11 - 5.1/6729=1, 1599/3.0=1...(4) HG2 GLU 64 - HA GLU 49 lone 7 97 - 7 - 1599/3.0=1, 6618/2.9=1 Peak 1592 from cnoeabs.peaks (8.05, 3.96, 59.00 ppm; 4.95 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 50 + HA GLU 49 OK 100 100 - 100 - 3.6=100 H LEU 17 + HA GLU 49 OK 61 100 - 61 - 4.0/8123=9, 1600/3.0=9...(19) H ASP 18 - HA GLU 49 OK 36 81 - 45 - 4.1/8123=9, 6626/2.9=7...(11) H LYS 26 - HA GLU 49 OK 16 99 - 15 - 1600/3.0=3, 1607/3.0=3...(4) Peak 1593 from cnoeabs.peaks (8.20, 3.96, 59.00 ppm; 4.26 A): 5 out of 7 assignments used, quality = 0.76: * H GLY 52 + HA GLU 49 OK 37 100 - 38 - 6662=12, 8192/3.0=5...(10) H LEU 20 + HA GLU 49 OK 26 92 - 29 - 6155=6, 4.0/8122=5...(9) H VAL 53 + HA GLU 49 OK 24 63 - 39 - 4.0/8123=8, 4.0/1588=6...(11) HE22 GLN 71 + HA GLU 49 OK 20 83 - 24 - 3.5/1588=5, 6984/3.0=4...(7) H LYS 84 + HA GLU 49 OK 14 100 - 14 - 7212/3.0=2, 4.0/1589=2...(6) H ARG 66 - HA GLU 49 lone 10 98 - 10 - 8134/2.9=1, 6637/3.6=1...(4) H THR 30 - HA GLU 49 lone 7 90 - 8 - 6637/3.6=2, 8134/2.9=1 Peak 1594 from cnoeabs.peaks (7.83, 2.48, 29.34 ppm; 4.08 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 49 + HB2 GLU 49 OK 100 100 - 100 - 3.7=100 H ASP 73 + HB2 GLU 49 OK 54 100 - 54 - 1608/3.0=10, 1586/3.0=10...(9) H SER 86 - HB2 GLU 49 lone 4 60 - 7 - 8082/8138=1 Peak 1595 from cnoeabs.peaks (3.96, 2.48, 29.34 ppm; 4.37 A): 3 out of 6 assignments used, quality = 1.00: * HA GLU 49 + HB2 GLU 49 OK 100 100 - 100 - 3.0=100 HA GLU 72 + HB2 GLU 49 OK 47 95 - 50 - 3.6/1594=10, 3.0/6992=7...(14) HA LEU 17 + HB2 GLU 49 OK 46 100 - 47 - 3.0/1600=7, 1602/1.8=6...(15) HA ARG 16 - HB2 GLU 49 OK 37 76 - 50 - 3.0/8125=8, 3.6/1600=6...(18) HA CYS 54 - HB2 GLU 49 OK 24 100 - 24 - 3.0/6701=4, 1602/1.8=3...(10) HA LYS 37 - HB2 GLU 49 OK 11 89 - 13 - 251/4.2=2, 1602/1.8=1...(4) Peak 1596 from cnoeabs.peaks (2.48, 2.48, 29.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 49 + HB2 GLU 49 OK 100 100 - 100 Peak 1597 from cnoeabs.peaks (1.78, 2.48, 29.34 ppm; 3.30 A): 1 out of 10 assignments used, quality = 1.00: * HB3 GLU 49 + HB2 GLU 49 OK 100 100 - 100 - 1.8=100 HG2 PRO 11 - HB2 GLU 49 OK 28 100 - 29 - 2.3/1599=3, 1618/3.0=3...(16) HB2 ARG 31 - HB2 GLU 49 OK 24 99 - 24 - 1603=4, 1.8/1603=3...(9) HB3 ARG 31 - HB2 GLU 49 OK 24 99 - 24 - 1603=4, 1.8/1603=3...(9) HB2 LYS 84 - HB2 GLU 49 OK 12 99 - 12 - 1589/3.0=2, 2.9/8125=1...(5) HG3 ARG 25 - HB2 GLU 49 lone 6 89 - 7 - HG2 ARG 25 - HB2 GLU 49 lone 6 83 - 7 - HB2 ARG 66 - HB2 GLU 49 lone 6 99 - 5 - HB3 LYS 21 - HB2 GLU 49 lone 5 93 - 5 - QE MET 76 - HB2 GLU 49 lone 3 99 - 3 - Peak 1598 from cnoeabs.peaks (2.20, 2.48, 29.34 ppm; 4.28 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 49 + HB2 GLU 49 OK 100 100 - 100 - 3.0=100 HB2 ARG 16 - HB2 GLU 49 OK 37 71 - 53 - 1.8/8125=10, 4.3/1600=5...(20) HG2 GLU 72 - HB2 GLU 49 OK 37 96 - 39 - 2422/3.0=7, ~2429=5...(13) HB VAL 50 - HB2 GLU 49 OK 29 76 - 39 - 3.9/6628=11, ~8158=7...(10) HB2 GLU 40 - HB2 GLU 49 OK 29 100 - 28 - 1590/3.0=4, 1605/1.8=4...(11) HG2 GLU 40 - HB2 GLU 49 OK 27 100 - 27 - 7950/3.0=4, 1605/1.8=4...(11) Peak 1599 from cnoeabs.peaks (2.27, 2.48, 29.34 ppm; 4.32 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 49 + HB2 GLU 49 OK 100 100 - 100 - 3.0=100 HB3 MET 42 - HB2 GLU 49 OK 38 100 - 39 - 4.3/8015=6, 1591/3.0=5...(13) HB2 PRO 11 - HB2 GLU 49 OK 36 78 - 46 - 2.3/1597=6, 1606/1.8=5...(21) HG2 MET 42 - HB2 GLU 49 OK 33 87 - 38 - 3.3/8015=7, 1591/3.0=4...(14) HG2 GLU 56 - HB2 GLU 49 OK 13 89 - 15 - 1591/3.0=2, 1606/1.8=2...(6) HG2 GLU 64 - HB2 GLU 49 OK 11 97 - 11 - 1591/3.0=2, 1606/1.8=1...(6) Peak 1600 from cnoeabs.peaks (8.05, 2.48, 29.34 ppm; 4.91 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 50 + HB2 GLU 49 OK 100 100 - 100 - 4.2=100 H LEU 17 + HB2 GLU 49 OK 52 100 - 52 - 1592/3.0=9, 4.3/8125=8...(15) H ASP 18 - HB2 GLU 49 OK 29 81 - 36 - 3.6/1595=6, 6626/3.7=6...(9) H LYS 26 - HB2 GLU 49 OK 18 99 - 17 - 3.0/8132=4, 1607/1.8=3...(6) Peak 1601 from cnoeabs.peaks (7.83, 1.78, 29.34 ppm; 4.17 A): 2 out of 9 assignments used, quality = 1.00: * H GLU 49 + HB3 GLU 49 OK 100 100 - 100 - 3.7=100 H ASP 73 + HB3 GLU 49 OK 53 100 - 53 - 1594/1.8=13, 1608/3.0=11...(8) H GLU 49 - HB2 ARG 31 OK 15 62 - 24 - 3.7/1597=4, 2.9/1589=4...(9) H GLU 49 - HB3 ARG 31 OK 15 62 - 24 - 3.7/1597=4, 2.9/1589=4...(9) H ASP 73 - HB3 ARG 31 poor 8 62 - 13 - 6616=2, 6616/1.8=1, 7011/3.0=1 H ASP 73 - HB2 ARG 31 poor 8 62 - 13 - 6616=2, 6616/1.8=1, 7011/3.0=1 H SER 86 - HB3 GLU 49 lone 5 60 - 8 - 1594/1.8=1 H SER 86 - HB3 ARG 31 lone 1 30 - 3 - H SER 86 - HB2 ARG 31 lone 1 30 - 3 - Peak 1602 from cnoeabs.peaks (3.96, 1.78, 29.34 ppm; 4.14 A): 1 out of 18 assignments used, quality = 1.00: * HA GLU 49 + HB3 GLU 49 OK 100 100 - 100 - 3.0=100 HA LEU 17 - HB3 GLU 49 OK 41 100 - 42 - 1595/1.8=6, 1609/3.0=5...(15) HA GLU 72 - HB3 GLU 49 OK 41 95 - 43 - 3.6/1601=7, 1609/3.0=6...(14) HA ARG 16 - HB3 GLU 49 OK 33 76 - 44 - ~8125=5, 1595/1.8=5...(17) HA CYS 54 - HB3 GLU 49 OK 20 100 - 20 - 1595/1.8=3, ~6701=3...(9) HA GLU 49 - HB2 ARG 31 OK 20 62 - 31 - 1589=5, 1589/1.8=4...(11) HA GLU 49 - HB3 ARG 31 OK 20 62 - 31 - 1589=5, 1589/1.8=4...(11) HA LYS 37 - HB3 GLU 49 poor 10 89 - 11 - 251/4.2=2, 1595/1.8=2 HA LEU 17 - HB3 ARG 31 lone 3 61 - 5 - HA LEU 17 - HB2 ARG 31 lone 3 61 - 5 - HA GLU 72 - HB3 ARG 31 lone 3 54 - 5 - 3.6/1601=1 HA GLU 72 - HB2 ARG 31 lone 3 54 - 5 - 3.6/1601=1 HA ARG 16 - HB3 ARG 31 lone 2 40 - 5 - HA ARG 16 - HB2 ARG 31 lone 2 40 - 5 - HA LYS 37 - HB2 ARG 31 lone 2 49 - 4 - HA LYS 37 - HB3 ARG 31 lone 2 49 - 4 - HA CYS 54 - HB2 ARG 31 lone 1 62 - 2 - HA CYS 54 - HB3 ARG 31 lone 1 62 - 2 - Peak 1603 from cnoeabs.peaks (2.48, 1.78, 29.34 ppm; 3.21 A): 1 out of 12 assignments used, quality = 1.00: * HB2 GLU 49 + HB3 GLU 49 OK 100 100 - 100 - 1.8=100 HB VAL 53 - HB3 GLU 49 OK 26 95 - 27 - 1588/3.0=4, ~8123=3...(10) HG2 MET 82 - HB3 GLU 49 OK 23 100 - 23 - 1617/3.0=3, 1610/3.0=3...(10) HG3 GLN 71 - HB3 GLU 49 OK 20 97 - 20 - 1588/3.0=3, 1617/3.0=2...(11) HB2 GLU 49 - HB2 ARG 31 OK 16 62 - 25 - 1597=5, 1597/1.8=4...(9) HB2 GLU 49 - HB3 ARG 31 OK 16 62 - 25 - 1597=5, 1597/1.8=4...(9) HB VAL 53 - HB2 ARG 31 lone 1 54 - 2 - HB VAL 53 - HB3 ARG 31 lone 1 54 - 2 - HG3 GLN 71 - HB2 ARG 31 lone 1 58 - 2 - HG3 GLN 71 - HB3 ARG 31 lone 1 58 - 2 - HG2 MET 82 - HB3 ARG 31 lone 1 62 - 1 - HG2 MET 82 - HB2 ARG 31 lone 1 62 - 1 - Peak 1604 from cnoeabs.peaks (1.78, 1.78, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 49 + HB3 GLU 49 OK 100 100 - 100 HB3 ARG 31 + HB3 ARG 31 OK 61 61 - 100 HB2 ARG 31 + HB2 ARG 31 OK 61 61 - 100 Peak 1605 from cnoeabs.peaks (2.20, 1.78, 29.34 ppm; 3.87 A): 1 out of 18 assignments used, quality = 1.00: * HG2 GLU 49 + HB3 GLU 49 OK 100 100 - 100 - 3.0=100 HB2 ARG 16 - HB3 GLU 49 OK 31 71 - 44 - ~8125=6, 1598/1.8=5...(17) HG2 GLU 72 - HB3 GLU 49 OK 29 96 - 30 - 2422/3.0=6, 1598/1.8=5...(12) HB VAL 50 - HB3 GLU 49 OK 25 76 - 33 - 2.1/8158=8, 6630/4.2=7...(10) HB2 GLU 40 - HB3 GLU 49 OK 24 100 - 24 - 1590/3.0=4, 1598/1.8=4...(10) HG2 GLU 40 - HB3 GLU 49 OK 23 100 - 23 - 7950/3.0=4, 1598/1.8=3...(10) HG2 GLU 49 - HB3 ARG 31 OK 18 62 - 29 - 1611=5, 1.8/1618=4...(10) HG2 GLU 49 - HB2 ARG 31 OK 18 62 - 29 - 1611=5, 1.8/1618=4...(10) HB VAL 50 - HB3 ARG 31 lone 3 40 - 7 - 2.1/8158=1 HB VAL 50 - HB2 ARG 31 lone 3 40 - 7 - 2.1/8158=1 HB2 GLU 40 - HB2 ARG 31 lone 1 61 - 2 - HB2 GLU 40 - HB3 ARG 31 lone 1 61 - 2 - HB2 ARG 16 - HB3 ARG 31 lone 1 37 - 4 - HB2 ARG 16 - HB2 ARG 31 lone 1 37 - 4 - HG2 GLU 40 - HB3 ARG 31 lone 1 61 - 2 - HG2 GLU 40 - HB2 ARG 31 lone 1 61 - 2 - HG2 GLU 72 - HB3 ARG 31 lone 1 56 - 2 - HG2 GLU 72 - HB2 ARG 31 lone 1 56 - 2 - Peak 1606 from cnoeabs.peaks (2.27, 1.78, 29.34 ppm; 3.96 A): 1 out of 18 assignments used, quality = 1.00: * HG3 GLU 49 + HB3 GLU 49 OK 100 100 - 100 - 3.0=100 HB2 PRO 11 - HB3 GLU 49 OK 35 78 - 45 - 1599/1.8=5, 1.8/52=4...(21) HB3 MET 42 - HB3 GLU 49 OK 31 100 - 31 - 1599/1.8=5, 1591/3.0=4...(10) HG2 MET 42 - HB3 GLU 49 OK 28 87 - 33 - 1599/1.8=5, 1591/3.0=4...(11) HG3 GLU 49 - HB2 ARG 31 OK 19 62 - 31 - 1618=5, 1618/1.8=4...(10) HG3 GLU 49 - HB3 ARG 31 OK 19 62 - 31 - 1618=5, 1618/1.8=4...(10) HG2 GLU 56 - HB3 GLU 49 OK 11 89 - 12 - 1599/1.8=2, 1591/3.0=2...(5) HG2 GLU 64 - HB3 GLU 49 lone 10 97 - 10 - 1599/1.8=2, 1591/3.0=1 HB2 PRO 11 - HB2 ARG 31 poor 9 42 - 21 - 1.8/52=2, 7249/4.7=2...(11) HB2 PRO 11 - HB3 ARG 31 poor 9 42 - 21 - 1.8/52=2, 7249/4.7=2...(11) HB3 MET 42 - HB2 ARG 31 lone 5 61 - 8 - HB3 MET 42 - HB3 ARG 31 lone 5 61 - 8 - HG2 MET 42 - HB3 ARG 31 lone 3 48 - 6 - HG2 MET 42 - HB2 ARG 31 lone 3 48 - 6 - HG2 GLU 56 - HB2 ARG 31 lone 2 49 - 5 - 1857/4.0=2 HG2 GLU 56 - HB3 ARG 31 lone 2 49 - 5 - 1857/4.0=2 HG2 GLU 64 - HB3 ARG 31 lone 2 58 - 3 - HG2 GLU 64 - HB2 ARG 31 lone 2 58 - 3 - Peak 1607 from cnoeabs.peaks (8.05, 1.78, 29.34 ppm; 4.99 A): 2 out of 12 assignments used, quality = 1.00: * H VAL 50 + HB3 GLU 49 OK 100 100 - 100 - 4.2=100 H LEU 17 + HB3 GLU 49 OK 51 100 - 51 - 1600/1.8=11, 1592/3.0=10...(15) H ASP 18 - HB3 GLU 49 OK 29 81 - 36 - 1600/1.8=6, 6626/3.7=6...(9) H LYS 26 - HB3 GLU 49 OK 22 99 - 22 - 1600/1.8=4, ~8132=3...(6) H VAL 50 - HB2 ARG 31 OK 15 62 - 24 - 4.2/1597=4, 3.6/1589=4...(8) H VAL 50 - HB3 ARG 31 OK 15 62 - 24 - 4.2/1597=4, 3.6/1589=4...(8) H LYS 26 - HB3 ARG 31 lone 6 59 - 9 - 6281=1, 6281/1.8=1 H LYS 26 - HB2 ARG 31 lone 6 59 - 9 - 6281=1, 6281/1.8=1 H ASP 18 - HB2 ARG 31 poor 6 43 - 13 - 3.0/311=3, ~311=2 H ASP 18 - HB3 ARG 31 poor 6 43 - 13 - 3.0/311=3, ~311=2 H LEU 17 - HB2 ARG 31 lone 4 62 - 7 - H LEU 17 - HB3 ARG 31 lone 4 62 - 7 - Peak 1608 from cnoeabs.peaks (7.83, 2.20, 37.63 ppm; 4.26 A): 2 out of 3 assignments used, quality = 0.91: * H GLU 49 + HG2 GLU 49 OK 83 100 - 83 - 5.2=56, 1615/1.8=23...(7) H ASP 73 + HG2 GLU 49 OK 51 100 - 51 - 1615/1.8=13, 1594/3.0=11...(10) H SER 86 - HG2 GLU 49 lone 4 60 - 6 - 1615/1.8=1 Peak 1609 from cnoeabs.peaks (3.96, 2.20, 37.63 ppm; 3.49 A): 4 out of 6 assignments used, quality = 0.92: * HA GLU 49 + HG2 GLU 49 OK 82 100 - 82 - 4.0=66, 1591/1.8=18...(9) HA GLU 72 + HG2 GLU 49 OK 29 95 - 31 - 3.6/1608=7, 1616/1.8=5...(11) HA LEU 17 + HG2 GLU 49 OK 21 100 - 21 - 1616/1.8=4, 1595/3.0=3...(9) HA ARG 16 + HG2 GLU 49 OK 18 76 - 24 - 1616/1.8=3, 1595/3.0=3...(12) HA CYS 54 - HG2 GLU 49 lone 9 100 - 9 - 1616/1.8=2, 1595/3.0=2...(4) HA LYS 37 - HG2 GLU 49 lone 5 89 - 6 - 1192=1 Peak 1610 from cnoeabs.peaks (2.48, 2.20, 37.63 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 49 + HG2 GLU 49 OK 100 100 - 100 - 3.0=100 HG2 MET 82 - HG2 GLU 49 OK 29 100 - 29 - 1617/1.8=6, 1603/3.0=4...(11) HB VAL 53 - HG2 GLU 49 OK 26 95 - 27 - 1617/1.8=6, 1588/4.0=5...(9) HG3 GLN 71 - HG2 GLU 49 OK 22 97 - 23 - 1617/1.8=5, 1588/4.0=4...(9) Peak 1611 from cnoeabs.peaks (1.78, 2.20, 37.63 ppm; 4.18 A): 1 out of 10 assignments used, quality = 1.00: * HB3 GLU 49 + HG2 GLU 49 OK 100 100 - 100 - 3.0=100 HG2 PRO 11 - HG2 GLU 49 OK 38 100 - 39 - 1618/1.8=6, 1597/3.0=5...(17) HB2 ARG 31 - HG2 GLU 49 OK 30 99 - 30 - 1618/1.8=5, 1597/3.0=4...(10) HB3 ARG 31 - HG2 GLU 49 OK 30 99 - 30 - 1618/1.8=5, 1597/3.0=4...(10) HB2 LYS 84 - HG2 GLU 49 OK 15 99 - 15 - 1618/1.8=2, 1597/3.0=2...(5) HG3 ARG 25 - HG2 GLU 49 lone 8 89 - 9 - 1618/1.8=1, 1597/3.0=1 HG2 ARG 25 - HG2 GLU 49 lone 7 83 - 9 - 1618/1.8=1, 1597/3.0=1 HB2 ARG 66 - HG2 GLU 49 lone 7 99 - 7 - 1618/1.8=1, 1589/4.0=1 HB3 LYS 21 - HG2 GLU 49 lone 6 93 - 7 - QE MET 76 - HG2 GLU 49 lone 4 99 - 4 - Peak 1612 from cnoeabs.peaks (2.20, 2.20, 37.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 49 + HG2 GLU 49 OK 100 100 - 100 Peak 1613 from cnoeabs.peaks (2.27, 2.20, 37.63 ppm; 3.03 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 49 + HG2 GLU 49 OK 100 100 - 100 - 1.8=100 HB2 PRO 11 - HG2 GLU 49 OK 16 78 - 21 - 2.3/1611=3, 1599/3.0=2...(9) HB3 MET 42 - HG2 GLU 49 OK 13 100 - 14 - 1599/3.0=2, 1591/4.0=2 HG2 MET 42 - HG2 GLU 49 OK 12 87 - 14 - 1599/3.0=2, 1591/4.0=2...(5) HG2 GLU 56 - HG2 GLU 49 lone 5 89 - 6 - HG2 GLU 64 - HG2 GLU 49 lone 5 97 - 5 - Peak 1615 from cnoeabs.peaks (7.83, 2.27, 37.63 ppm; 4.39 A): 2 out of 3 assignments used, quality = 0.94: * H GLU 49 + HG3 GLU 49 OK 88 100 - 88 - 5.2=61, 1608/1.8=24...(10) H ASP 73 + HG3 GLU 49 OK 51 100 - 51 - 1608/1.8=15, 1594/3.0=12...(8) H SER 86 - HG3 GLU 49 lone 4 60 - 7 - 1608/1.8=1, 1594/3.0=1 Peak 1616 from cnoeabs.peaks (3.96, 2.27, 37.63 ppm; 4.01 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 49 + HG3 GLU 49 OK 100 100 - 100 - 4.0=100 HA GLU 72 - HG3 GLU 49 OK 33 95 - 35 - 3.6/1615=8, 1609/1.8=8...(10) HA LEU 17 - HG3 GLU 49 OK 25 100 - 26 - 1609/1.8=6, 1595/3.0=5...(8) HA ARG 16 - HG3 GLU 49 OK 22 76 - 29 - 1609/1.8=5, 1595/3.0=4...(12) HA CYS 54 - HG3 GLU 49 OK 13 100 - 13 - 1609/1.8=2, 1595/3.0=2...(4) HA LYS 37 - HG3 GLU 49 lone 6 89 - 7 - 1609/1.8=1, 1595/3.0=1 Peak 1617 from cnoeabs.peaks (2.48, 2.27, 37.63 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 49 + HG3 GLU 49 OK 100 100 - 100 - 3.0=100 HG2 MET 82 - HG3 GLU 49 OK 25 100 - 25 - 1610/1.8=5, 1.8/8918=4...(9) HB VAL 53 - HG3 GLU 49 OK 21 95 - 23 - 1610/1.8=4, 1588/4.0=4...(7) HG3 GLN 71 - HG3 GLU 49 OK 18 97 - 18 - 1610/1.8=4, 1603/3.0=3...(6) Peak 1618 from cnoeabs.peaks (1.78, 2.27, 37.63 ppm; 4.07 A): 1 out of 10 assignments used, quality = 1.00: * HB3 GLU 49 + HG3 GLU 49 OK 100 100 - 100 - 3.0=100 HG2 PRO 11 - HG3 GLU 49 OK 39 100 - 39 - 1611/1.8=6, 1597/3.0=5...(18) HB2 ARG 31 - HG3 GLU 49 OK 29 99 - 29 - 1611/1.8=4, 1597/3.0=4...(10) HB3 ARG 31 - HG3 GLU 49 OK 29 99 - 29 - 1611/1.8=4, 1597/3.0=4...(10) HB2 LYS 84 - HG3 GLU 49 OK 14 99 - 14 - 1611/1.8=2, 1597/3.0=2 HG3 ARG 25 - HG3 GLU 49 lone 8 89 - 9 - 1611/1.8=1, 1597/3.0=1 HB2 ARG 66 - HG3 GLU 49 lone 8 99 - 8 - 5.0/8523=1, 1611/1.8=1 HG2 ARG 25 - HG3 GLU 49 lone 8 83 - 9 - 1611/1.8=1, 1597/3.0=1 HB3 LYS 21 - HG3 GLU 49 lone 6 93 - 6 - QE MET 76 - HG3 GLU 49 lone 4 99 - 4 - Peak 1619 from cnoeabs.peaks (2.20, 2.27, 37.63 ppm; 2.95 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 49 + HG3 GLU 49 OK 100 100 - 100 - 1.8=100 HG2 GLU 72 - HG3 GLU 49 OK 12 96 - 13 - 2422/4.0=3, 3.9/1616=2...(5) HB2 ARG 16 - HG3 GLU 49 OK 12 71 - 17 - ~8125=2, 1598/3.0=2...(8) HB VAL 50 - HG3 GLU 49 OK 10 76 - 13 - 3.9/6631=3, ~8158=2...(5) HB2 GLU 40 - HG3 GLU 49 lone 10 100 - 10 - 1590/4.0=2, 1598/3.0=2 HG2 GLU 40 - HG3 GLU 49 lone 9 100 - 9 - 7950/4.0=2, 1598/3.0=1 Peak 1620 from cnoeabs.peaks (2.27, 2.27, 37.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 49 + HG3 GLU 49 OK 100 100 - 100 Peak 1622 from cnoeabs.peaks (8.05, 3.43, 66.88 ppm; 3.81 A): 3 out of 8 assignments used, quality = 1.00: * H VAL 50 + HA VAL 50 OK 100 100 - 100 - 3.0=100 H VAL 50 + HA VAL 78 OK 51 97 - 52 - 6632=11, 3.9/1639=7...(17) H LEU 17 + HA VAL 50 OK 46 100 - 46 - 1638/3.2=9, 6644/3.6=6...(18) H ASP 18 - HA VAL 50 OK 22 81 - 27 - 6632=5, 6636/3.6=5...(8) H LYS 26 - HA VAL 50 OK 16 99 - 16 - 1644/3.2=3, 1638/3.2=3...(5) H LEU 17 - HA VAL 78 OK 16 97 - 16 - 6112/8223=2, 4.3/1633=2...(8) H ASP 18 - HA VAL 78 lone 7 75 - 9 - 6632=2, 4.1/8834=1 H LYS 26 - HA VAL 78 lone 6 95 - 6 - 6289/4.9=1 Peak 1623 from cnoeabs.peaks (3.43, 3.43, 66.88 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 50 + HA VAL 50 OK 100 100 - 100 HA VAL 78 + HA VAL 78 OK 95 95 - 100 Peak 1624 from cnoeabs.peaks (2.22, 3.43, 66.88 ppm; 3.58 A): 6 out of 18 assignments used, quality = 1.00: * HB VAL 50 + HA VAL 50 OK 100 100 - 100 - 3.0=100 HB VAL 78 + HA VAL 78 OK 95 95 - 100 - 3.0=100 HB2 ARG 16 + HA VAL 50 OK 66 100 - 67 - 1640/3.2=7, 1646/3.2=6...(33) HB VAL 50 + HA VAL 78 OK 52 97 - 53 - 2.1/1639=9, 2.1/1645=9...(18) HB VAL 78 + HA VAL 50 OK 52 99 - 52 - 2.1/2606=9, 2.1/2600=9...(20) HG2 GLN 71 + HA VAL 78 OK 50 92 - 54 - 1.8/1775=6, 2601/3.2=6...(24) HG2 GLN 71 - HA VAL 50 OK 33 97 - 34 - 1.8/1775=4, ~8161=3...(11) HB2 ARG 16 - HA VAL 78 OK 32 97 - 33 - 7095/3.0=4, 7107/3.6=3...(11) HB2 PRO 11 - HA VAL 78 OK 28 63 - 45 - 7107/3.6=4, 2601/3.2=4...(25) HG2 GLU 49 - HA VAL 50 OK 21 76 - 27 - 6630/3.0=4, ~6628=4...(12) HB2 PRO 11 - HA VAL 50 OK 14 68 - 21 - ~8158=2, 2.3/8168=1...(7) HB2 GLU 40 - HA VAL 50 poor 9 87 - 10 - 6630/3.0=1, 4.0/2590=1 HG2 GLU 40 - HA VAL 50 lone 8 87 - 9 - ~8161=1, 6630/3.0=1 HB2 GLU 40 - HA VAL 78 lone 6 82 - 7 - 4.0/2590=2 HG2 GLU 72 - HA VAL 50 lone 6 97 - 6 - 6630/3.0=1 HG2 GLU 40 - HA VAL 78 lone 5 82 - 7 - 4.9/2590=1 HG2 GLU 49 - HA VAL 78 lone 5 71 - 7 - 3.0/1629=1 HG2 GLU 72 - HA VAL 78 lone 4 92 - 5 - Peak 1625 from cnoeabs.peaks (1.07, 3.43, 66.88 ppm; 3.12 A): 1 out of 8 assignments used, quality = 0.96: * QG2 VAL 50 + HA VAL 50 OK 96 100 - 96 - 3.2=93, 6634/3.0=13...(11) QG1 VAL 53 - HA VAL 78 OK 45 66 - 68 - 2.1/8223=14, 8224=8...(23) QG2 VAL 50 - HA VAL 78 OK 43 97 - 44 - 1639=11, 2.1/1645=7...(16) QG1 VAL 53 - HA VAL 50 OK 38 71 - 54 - 2.1/8223=10, 8224=7...(19) HB2 LEU 35 - HA VAL 50 OK 23 99 - 23 - 1647/3.2=4, 1635/3.0=3...(10) QD2 LEU 29 - HA VAL 50 poor 8 60 - 12 - 1647/3.2=2, 2.1/1626=1 HB2 LEU 35 - HA VAL 78 lone 4 96 - 4 - QD2 LEU 29 - HA VAL 78 lone 4 55 - 7 - 7644/3.2=2 Peak 1626 from cnoeabs.peaks (0.99, 3.43, 66.88 ppm; 3.19 A): 1 out of 12 assignments used, quality = 0.99: * QG1 VAL 50 + HA VAL 50 OK 99 100 - 99 - 3.2=99 QG1 VAL 50 - HA VAL 78 OK 42 97 - 43 - 1645=9, 2.1/1639=8...(16) QG2 ILE 19 - HA VAL 50 OK 38 100 - 38 - 7376/3.6=8, 7387/3.0=5...(11) HG13 ILE 38 - HA VAL 78 OK 30 97 - 30 - ~8860=8, ~8858=3...(12) HG13 ILE 38 - HA VAL 50 OK 26 100 - 26 - 1642/3.2=3, 6648/3.6=3...(11) QG2 ILE 19 - HA VAL 78 OK 24 96 - 25 - 7387/3.0=3, 349/3.2=3...(9) HG13 ILE 22 - HA VAL 50 OK 24 90 - 26 - 568/3.6=5, 1642/3.2=3...(11) QD1 LEU 29 - HA VAL 50 OK 14 100 - 13 - 1642/3.2=2, 1636/3.0=1 QD1 LEU 29 - HA VAL 78 lone 7 96 - 7 - ~7644=2 HG13 ILE 22 - HA VAL 78 lone 6 85 - 6 - ~8858=1 QG2 VAL 69 - HA VAL 50 lone 4 87 - 5 - QG2 VAL 69 - HA VAL 78 lone 4 82 - 4 - Peak 1627 from cnoeabs.peaks (7.91, 3.43, 66.88 ppm; 4.85 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 51 + HA VAL 50 OK 100 100 - 100 - 3.6=100 H LYS 51 + HA VAL 78 OK 59 97 - 61 - 6645=15, 4.4/1645=9...(18) H ILE 22 - HA VAL 50 OK 42 90 - 47 - 1649/3.2=11, 1643/3.2=10...(11) H ILE 22 - HA VAL 78 OK 16 85 - 19 - ~8835=3, ~8837=2...(6) Peak 1628 from cnoeabs.peaks (8.17, 3.43, 66.88 ppm; 4.22 A): 4 out of 14 assignments used, quality = 0.96: * H VAL 53 + HA VAL 50 OK 65 100 - 65 - 6681=20, 4.0/8223=11...(15) H VAL 53 + HA VAL 78 OK 63 97 - 64 - 6681=19, 4.0/8223=14...(14) HE22 GLN 71 + HA VAL 78 OK 52 95 - 55 - 6983/3.0=7, 8706/3.2=6...(23) HE22 GLN 71 + HA VAL 50 OK 38 99 - 38 - 8707/3.2=4, 6983/3.0=4...(14) H THR 30 - HA VAL 78 OK 31 91 - 34 - 7646/3.2=7, 6362/3.2=6...(11) H GLY 52 - HA VAL 50 OK 24 63 - 38 - 6665/3.6=15, 4.6/6681=9...(6) H THR 30 - HA VAL 50 OK 19 96 - 20 - 6358/3.2=3, 6659/3.6=3...(4) H GLY 52 - HA VAL 78 OK 16 58 - 28 - 4.6/6681=8, 4.5/6645=6...(5) H SER 24 - HA VAL 50 OK 13 100 - 13 - 6241/3.6=4, 7522/3.2=2 H SER 24 - HA VAL 78 lone 7 97 - 8 - 8842/3.2=1 H HIS 23 - HA VAL 50 poor 7 57 - 13 - 6224/3.6=4, 4.6/1627=4 H LYS 84 - HA VAL 50 lone 6 63 - 10 - 6637/3.0=1, 4.0/8168=1 H HIS 23 - HA VAL 78 lone 3 53 - 6 - 8842/3.2=1, 4.6/1627=1 H LYS 84 - HA VAL 78 lone 2 58 - 4 - Peak 1629 from cnoeabs.peaks (2.47, 3.43, 66.88 ppm; 3.55 A): 4 out of 10 assignments used, quality = 0.98: HB VAL 53 + HA VAL 78 OK 79 97 - 81 - 2.1/8223=17, 2.1/8224=13...(23) * HB VAL 53 + HA VAL 50 OK 63 100 - 63 - 2.1/8223=13, 2.1/8224=10...(23) HG3 GLN 71 + HA VAL 78 OK 54 97 - 56 - 1775=7, 8850/3.2=7...(27) HG2 MET 82 + HA VAL 78 OK 50 87 - 58 - ~8846=10, 8912/3.2=9...(18) HG3 GLN 71 - HA VAL 50 OK 33 100 - 33 - 1775=4, 6628/3.0=3...(15) HB2 GLU 49 - HA VAL 50 OK 32 95 - 34 - 6628/3.0=9, ~8158=4...(10) HG2 MET 82 - HA VAL 50 OK 21 92 - 23 - 3.4/8919=4, 8921=3...(7) HB2 GLU 49 - HA VAL 78 OK 15 90 - 17 - 4.2/6632=4, 8850/3.2=2...(4) HG CYS 54 - HA VAL 50 lone 3 65 - 4 - 5.7/6694=2 HG CYS 54 - HA VAL 78 lone 2 61 - 4 - 5.7/6694=2 Peak 1630 from cnoeabs.peaks (3.64, 2.22, 30.84 ppm; 4.19 A): 4 out of 10 assignments used, quality = 0.95: * HA2 GLY 47 + HB VAL 50 OK 77 100 - 77 - 8090/2.1=26, 1568=19...(10) HD3 ARG 16 + HB VAL 50 OK 45 65 - 69 - ~8155=15, 8152/2.1=12...(25) HA ILE 38 + HB VAL 50 OK 34 78 - 43 - 8152/2.1=6, ~7881=4...(16) HD3 ARG 16 + HB2 ARG 16 OK 34 34 - 100 - 3.5=100 HA2 GLY 47 - HB2 ARG 16 OK 22 62 - 36 - 1568=9, 1.8/1574=6...(13) HA LYS 21 - HB VAL 50 OK 15 68 - 22 - 3.6/1637=6, 438/4.4=3...(7) HA2 GLY 44 - HB VAL 50 lone 8 99 - 8 - 8152/2.1=4, 6622/3.9=2 HA ILE 38 - HB2 ARG 16 poor 7 42 - 17 - 4.1/7901=2, ~7875=2...(6) HA2 GLY 44 - HB2 ARG 16 lone 3 60 - 5 - ~8056=2 HA LYS 21 - HB2 ARG 16 lone 2 35 - 7 - ~6174=1 Peak 1631 from cnoeabs.peaks (4.09, 2.22, 30.84 ppm; 4.94 A): 3 out of 8 assignments used, quality = 0.94: * HA3 GLY 47 + HB VAL 50 OK 87 100 - 87 - 8093/2.1=32, ~8090=25...(11) HA LYS 80 + HB VAL 50 OK 31 100 - 31 - ~8141=6, ~7118=5...(9) HA3 GLY 47 + HB2 ARG 16 OK 30 62 - 48 - 1574=9, 1.8/1568=9...(15) HA MET 76 - HB VAL 50 OK 23 87 - 26 - 6640/4.4=6, 8154/2.1=5...(9) HA MET 76 - HB2 ARG 16 OK 16 48 - 34 - ~206=6, ~184=4, ~7052=4...(14) HA LYS 80 - HB2 ARG 16 OK 14 62 - 22 - 4.5/8871=3, ~2640=2...(8) HA ARG 31 - HB VAL 50 lone 4 65 - 6 - ~8158=1 HA ARG 31 - HB2 ARG 16 lone 1 34 - 3 - Peak 1632 from cnoeabs.peaks (8.05, 2.22, 30.84 ppm; 3.53 A): 3 out of 8 assignments used, quality = 0.97: * H VAL 50 + HB VAL 50 OK 89 100 - 89 - 3.9=76, 6634/2.1=20...(13) H LEU 17 + HB2 ARG 16 OK 52 62 - 84 - 4.3=57, 6103/4.1=16...(17) H LEU 17 + HB VAL 50 OK 45 100 - 45 - 1638/2.1=10, 6105=9...(12) H VAL 50 - HB2 ARG 16 OK 27 62 - 43 - 6633=6, 214/1.8=6...(14) H ASP 18 - HB VAL 50 OK 19 81 - 24 - 6634/2.1=5, 4.5/6105=3...(7) H LYS 26 - HB VAL 50 OK 12 99 - 12 - 1638/2.1=3, 1644/2.1=3...(4) H ASP 18 - HB2 ARG 16 OK 11 43 - 26 - 4.5/6105=6, 6122/4.1=5...(7) H LYS 26 - HB2 ARG 16 lone 4 59 - 6 - 214/1.8=1 Peak 1633 from cnoeabs.peaks (3.43, 2.22, 30.84 ppm; 4.18 A): 3 out of 6 assignments used, quality = 1.00: * HA VAL 50 + HB VAL 50 OK 100 100 - 100 - 3.0=100 HA VAL 78 + HB VAL 50 OK 62 99 - 63 - 1639/2.1=11, 1645/2.1=11...(20) HA VAL 50 + HB2 ARG 16 OK 49 62 - 78 - 3.2/1640=9, 3.2/1646=8...(39) HD3 PRO 43 - HB VAL 50 OK 44 100 - 43 - 1639/2.1=9, 1645/2.1=8...(13) HA VAL 78 - HB2 ARG 16 OK 25 59 - 41 - 3.0/7095=5, 3.6/7107=4...(14) HD3 PRO 43 - HB2 ARG 16 lone 5 62 - 8 - Peak 1634 from cnoeabs.peaks (2.22, 2.22, 30.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 50 + HB VAL 50 OK 100 100 - 100 HB2 ARG 16 + HB2 ARG 16 OK 62 62 - 100 Peak 1635 from cnoeabs.peaks (1.07, 2.22, 30.84 ppm; 3.27 A): 1 out of 8 assignments used, quality = 1.00: * QG2 VAL 50 + HB VAL 50 OK 100 100 - 100 - 2.1=100 QG2 VAL 50 - HB2 ARG 16 OK 42 62 - 68 - 1640=12, 8160/1.8=11...(28) QG1 VAL 53 - HB VAL 50 OK 33 71 - 46 - 1647/2.1=6, ~8161=6...(18) HB2 LEU 35 - HB VAL 50 OK 32 99 - 32 - 1647/2.1=6, ~1085=4...(14) QG1 VAL 53 - HB2 ARG 16 OK 15 37 - 42 - 8229/1.8=5, ~8219=4...(20) QD2 LEU 29 - HB VAL 50 poor 9 60 - 15 - 1647/2.1=2, 2.1/1636=2...(5) HB2 LEU 35 - HB2 ARG 16 lone 3 60 - 4 - QD2 LEU 29 - HB2 ARG 16 lone 1 30 - 3 - Peak 1636 from cnoeabs.peaks (0.99, 2.22, 30.84 ppm; 3.03 A): 1 out of 12 assignments used, quality = 1.00: * QG1 VAL 50 + HB VAL 50 OK 100 100 - 100 - 2.1=100 QG2 ILE 19 - HB VAL 50 OK 38 100 - 39 - 7387=6, 7376/4.4=6...(13) QG1 VAL 50 - HB2 ARG 16 OK 35 62 - 56 - 1646=8, 8151/3.0=8...(23) HG13 ILE 38 - HB VAL 50 OK 29 100 - 29 - 1642/2.1=4, ~8164=3...(15) QG2 ILE 19 - HB2 ARG 16 OK 29 61 - 47 - 7387=7, 8718/3.0=4...(18) HG13 ILE 22 - HB VAL 50 OK 23 90 - 25 - 1642/2.1=3, 568/4.4=3...(13) QD1 LEU 29 - HB VAL 50 OK 15 100 - 14 - 1642/2.1=3, 2.1/1635=1...(5) HG13 ILE 38 - HB2 ARG 16 lone 6 62 - 10 - 2.1/7901=1, 8718/3.0=1 HG13 ILE 22 - HB2 ARG 16 lone 5 51 - 9 - ~7498=1, ~7300=1 QG2 VAL 69 - HB VAL 50 lone 3 87 - 3 - QD1 LEU 29 - HB2 ARG 16 lone 2 61 - 4 - QG2 VAL 69 - HB2 ARG 16 lone 2 48 - 3 - Peak 1637 from cnoeabs.peaks (7.91, 2.22, 30.84 ppm; 3.82 A): 3 out of 4 assignments used, quality = 0.90: * H LYS 51 + HB VAL 50 OK 82 100 - 82 - 4.4=64, 6647/2.1=19...(11) H ILE 22 + HB VAL 50 OK 29 90 - 32 - 1649/2.1=8, 1643/2.1=8...(10) H LYS 51 + HB2 ARG 16 OK 22 62 - 36 - 6646=8, 4.4/1640=6...(9) H ILE 22 - HB2 ARG 16 lone 4 51 - 8 - 7376/7387=1 Peak 1638 from cnoeabs.peaks (8.05, 1.07, 21.75 ppm; 3.21 A): 4 out of 4 assignments used, quality = 0.92: * H VAL 50 + QG2 VAL 50 OK 79 100 - 79 - 3.9=56, 3.0/1639=14...(13) H LEU 17 + QG2 VAL 50 OK 42 100 - 42 - 6105/2.1=5, 4.3/8160=5...(13) H ASP 18 + QG2 VAL 50 OK 19 81 - 24 - 6634=6, 3.6/8153=3...(6) H LYS 26 + QG2 VAL 50 OK 14 99 - 14 - 4.6/8142=3, 1644/2.1=2...(6) Peak 1639 from cnoeabs.peaks (3.43, 1.07, 21.75 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 50 + QG2 VAL 50 OK 100 100 - 100 - 3.2=100 HA VAL 78 - QG2 VAL 50 OK 43 99 - 44 - 1625=8, 1645/2.1=7...(18) HD3 PRO 43 - QG2 VAL 50 OK 33 100 - 33 - 1645/2.1=5, 4.8/8038=3...(16) Peak 1640 from cnoeabs.peaks (2.22, 1.07, 21.75 ppm; 3.06 A): 2 out of 9 assignments used, quality = 1.00: * HB VAL 50 + QG2 VAL 50 OK 100 100 - 100 - 2.1=100 HB2 ARG 16 + QG2 VAL 50 OK 61 100 - 62 - 1.8/8160=10, 3.5/8155=9...(24) HB VAL 78 - QG2 VAL 50 OK 33 99 - 33 - 3.0/1639=6, 1646/2.1=4...(14) HG2 GLN 71 - QG2 VAL 50 OK 22 97 - 23 - ~8161=3, 1646/2.1=3...(9) HG2 GLU 49 - QG2 VAL 50 OK 15 76 - 20 - 3.0/8158=4, 5.2/8131=3...(6) HB2 PRO 11 - QG2 VAL 50 poor 9 68 - 14 - 2.3/8158=2, 1.8/8157=2 HB2 GLU 40 - QG2 VAL 50 lone 7 87 - 8 - HG2 GLU 72 - QG2 VAL 50 lone 6 97 - 7 - 3.9/8153=1 HG2 GLU 40 - QG2 VAL 50 lone 6 87 - 7 - ~8161=1 Peak 1641 from cnoeabs.peaks (1.07, 1.07, 21.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 50 + QG2 VAL 50 OK 100 100 - 100 Peak 1642 from cnoeabs.peaks (0.99, 1.07, 21.75 ppm; 2.67 A): 1 out of 6 assignments used, quality = 1.00: * QG1 VAL 50 + QG2 VAL 50 OK 100 100 - 100 - 2.1=100 QG2 ILE 19 - QG2 VAL 50 OK 31 100 - 31 - 7376/4.4=4, 7387/2.1=4...(9) HG13 ILE 38 - QG2 VAL 50 OK 24 100 - 24 - 3.1/7881=3, 1636/2.1=2...(8) HG13 ILE 22 - QG2 VAL 50 OK 19 90 - 21 - 568/4.4=3, 2.1/8176=2...(8) QD1 LEU 29 - QG2 VAL 50 OK 14 100 - 14 - 900=1, 1636/2.1=1 QG2 VAL 69 - QG2 VAL 50 lone 3 87 - 4 - Peak 1643 from cnoeabs.peaks (7.91, 1.07, 21.75 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 51 + QG2 VAL 50 OK 100 100 - 100 - 4.4=100 H ILE 22 - QG2 VAL 50 OK 44 90 - 48 - 1649/2.1=12, 1637/2.1=9...(11) Peak 1644 from cnoeabs.peaks (8.05, 0.99, 22.95 ppm; 4.59 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 50 + QG1 VAL 50 OK 100 100 - 100 - 3.9=100 H LEU 17 + QG1 VAL 50 OK 67 100 - 67 - 3.6/8151=15, 1638/2.1=13...(15) H ASP 18 - QG1 VAL 50 OK 38 81 - 47 - 4.6/8144=16, 3.6/8151=7...(8) H LYS 26 - QG1 VAL 50 OK 34 99 - 35 - 4.6/8145=8, 3.6/7538=5...(10) Peak 1645 from cnoeabs.peaks (3.43, 0.99, 22.95 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 50 + QG1 VAL 50 OK 100 100 - 100 - 3.2=100 HA VAL 78 + QG1 VAL 50 OK 48 99 - 49 - 1639/2.1=9, 1626=7...(17) HD3 PRO 43 - QG1 VAL 50 OK 35 100 - 35 - 1639/2.1=7, 1633/2.1=4...(12) Peak 1646 from cnoeabs.peaks (2.22, 0.99, 22.95 ppm; 3.45 A): 2 out of 9 assignments used, quality = 1.00: * HB VAL 50 + QG1 VAL 50 OK 100 100 - 100 - 2.1=100 HB2 ARG 16 + QG1 VAL 50 OK 66 100 - 66 - 3.0/8151=10, 1640/2.1=9...(30) HB VAL 78 - QG1 VAL 50 OK 41 99 - 41 - 3.0/1645=7, 1640/2.1=5...(17) HG2 GLN 71 - QG1 VAL 50 OK 29 97 - 30 - 1.8/8161=5, 1640/2.1=3...(15) HG2 GLU 49 - QG1 VAL 50 OK 13 76 - 17 - ~8158=3, 6630/3.9=3...(7) HB2 PRO 11 - QG1 VAL 50 OK 11 68 - 16 - ~8158=2, 1.8/8163=2...(4) HB2 GLU 40 - QG1 VAL 50 poor 9 87 - 10 - 3.0/8161=2 HG2 GLU 72 - QG1 VAL 50 lone 8 97 - 8 - 3.9/8151=2 HG2 GLU 40 - QG1 VAL 50 lone 8 87 - 9 - 1.8/8161=2 Peak 1647 from cnoeabs.peaks (1.07, 0.99, 22.95 ppm; 3.14 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 50 + QG1 VAL 50 OK 100 100 - 100 - 2.1=100 HB2 LEU 35 - QG1 VAL 50 OK 34 99 - 34 - 3.0/8165=5, 1635/2.1=4...(15) QG1 VAL 53 - QG1 VAL 50 OK 32 71 - 45 - 2.1/8161=7, 8224/3.2=4...(19) QD2 LEU 29 - QG1 VAL 50 OK 13 60 - 20 - 2.1/891=2, 907=2...(6) Peak 1648 from cnoeabs.peaks (0.99, 0.99, 22.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 50 + QG1 VAL 50 OK 100 100 - 100 Peak 1649 from cnoeabs.peaks (7.91, 0.99, 22.95 ppm; 4.74 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 51 + QG1 VAL 50 OK 100 100 - 100 - 4.4=100 H ILE 22 + QG1 VAL 50 OK 53 90 - 59 - 1643/2.1=12, 1637/2.1=10...(16) Peak 1650 from cnoeabs.peaks (7.91, 3.52, 60.33 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 51 + HA LYS 51 OK 100 100 - 100 - 3.0=100 H ILE 22 - HA LYS 51 OK 41 90 - 45 - 1677/3.0=8, 6665/3.6=8...(16) Peak 1651 from cnoeabs.peaks (3.52, 3.52, 60.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 51 + HA LYS 51 OK 100 100 - 100 Peak 1652 from cnoeabs.peaks (1.64, 3.52, 60.33 ppm; 3.79 A): 1 out of 15 assignments used, quality = 1.00: * HB2 LYS 51 + HA LYS 51 OK 100 100 - 100 - 3.0=100 HG12 ILE 22 - HA LYS 51 OK 40 71 - 57 - 1.8/8185=9, ~568=6...(24) HG12 ILE 38 - HA LYS 51 OK 37 90 - 41 - 1.8/8185=6, 1679/3.0=4...(20) HG LEU 20 - HA LYS 51 OK 36 93 - 39 - 6667/3.6=4, 2.1/1654=4...(17) HB3 MET 76 - HA LYS 51 OK 29 99 - 30 - 1666=9, 1665/3.0=4...(12) HD3 LYS 37 - HA LYS 51 OK 13 73 - 18 - 5.7/8179=3, 3.5/1666=2...(5) HG3 ARG 66 - HA LYS 51 OK 13 99 - 13 - 3.0/1663=3, 6667/3.6=1 HG2 ARG 66 - HA LYS 51 OK 13 99 - 13 - 3.0/1663=3, 6667/3.6=1 HB3 LYS 37 - HA LYS 51 OK 13 60 - 21 - 1666=4, 4.0/8179=4...(6) HD2 LYS 21 - HA LYS 51 OK 12 99 - 13 - 6650/3.0=2, ~6650=1, 1679/3.0=1 HD3 LYS 21 - HA LYS 51 OK 12 99 - 13 - 6650/3.0=2, ~6650=1, 1679/3.0=1 HG LEU 62 - HA LYS 51 lone 8 100 - 8 - ~8458=2, ~8190=1 HG3 ARG 31 - HA LYS 51 lone 4 92 - 4 - HD3 LYS 84 - HA LYS 51 lone 3 65 - 5 - HD2 LYS 84 - HA LYS 51 lone 3 63 - 5 - Peak 1653 from cnoeabs.peaks (1.32, 3.52, 60.33 ppm; 3.51 A): 3 out of 3 assignments used, quality = 1.00: * HB3 LYS 51 + HA LYS 51 OK 100 100 - 100 - 3.0=100 HD2 LYS 51 + HA LYS 51 OK 60 78 - 77 - 5.3=29, 6651/3.0=8...(31) HD3 LYS 51 + HA LYS 51 OK 58 76 - 77 - 5.3=29, 6651/3.0=8...(30) Peak 1654 from cnoeabs.peaks (0.76, 3.52, 60.33 ppm; 3.68 A): 3 out of 6 assignments used, quality = 1.00: * HG2 LYS 51 + HA LYS 51 OK 93 100 - 93 - 4.0=79, 3.0/1711=8...(29) HG3 LYS 51 + HA LYS 51 OK 93 100 - 93 - 4.0=79, 3.0/1711=8...(29) QD1 ILE 22 + HA LYS 51 OK 52 99 - 52 - 576/3.0=8, 2.1/8185=8...(18) QG2 ILE 38 - HA LYS 51 OK 39 100 - 39 - 3.1/8185=4, 6652/3.0=4...(17) QD2 LEU 20 - HA LYS 51 OK 35 100 - 35 - 1689=4, 6669/3.6=4...(12) QD1 LEU 17 - HA LYS 51 lone 5 63 - 8 - 6670/3.6=1, 6653/3.0=1 Peak 1655 from cnoeabs.peaks (0.76, 3.52, 60.33 ppm; 3.68 A): 3 out of 6 assignments used, quality = 1.00: * HG3 LYS 51 + HA LYS 51 OK 93 100 - 93 - 4.0=79, 3.0/1711=8...(29) HG2 LYS 51 + HA LYS 51 OK 93 100 - 93 - 4.0=79, 3.0/1711=8...(29) QD1 ILE 22 + HA LYS 51 OK 52 100 - 52 - 576/3.0=8, 2.1/8185=8...(18) QG2 ILE 38 - HA LYS 51 OK 39 100 - 39 - 3.1/8185=4, 6652/3.0=4...(17) QD2 LEU 20 - HA LYS 51 OK 35 100 - 35 - 1689=4, 6669/3.6=4...(12) QD1 LEU 17 - HA LYS 51 lone 5 65 - 8 - 6670/3.6=1, 6653/3.0=1 Peak 1656 from cnoeabs.peaks (1.30, 3.52, 60.33 ppm; 3.68 A): 3 out of 6 assignments used, quality = 0.99: HD3 LYS 51 + HA LYS 51 OK 81 100 - 81 - 5.3=33, 1.8/1711=9...(31) * HD2 LYS 51 + HA LYS 51 OK 81 100 - 81 - 5.3=33, 1.8/1711=9...(31) HB3 LYS 51 + HA LYS 51 OK 78 78 - 100 - 3.0=100 QG2 VAL 78 - HA LYS 51 OK 19 76 - 25 - 6655/3.0=3, 8858/4.0=3...(10) HG2 LYS 37 - HA LYS 51 OK 11 71 - 16 - 5.0/8179=3, 3.0/1666=2...(4) QG2 THR 30 - HA LYS 51 poor 9 78 - 11 - ~1676=1, 4.0/1660=1...(5) Peak 1657 from cnoeabs.peaks (1.30, 3.52, 60.33 ppm; 3.68 A): 3 out of 6 assignments used, quality = 0.99: * HD3 LYS 51 + HA LYS 51 OK 81 100 - 81 - 5.3=33, 1.8/1711=9...(31) HD2 LYS 51 + HA LYS 51 OK 81 100 - 81 - 5.3=33, 1.8/1711=9...(31) HB3 LYS 51 + HA LYS 51 OK 76 76 - 100 - 3.0=100 QG2 VAL 78 - HA LYS 51 OK 19 78 - 25 - 6655/3.0=3, 8858/4.0=3...(11) HG2 LYS 37 - HA LYS 51 OK 12 73 - 16 - 5.0/8179=3, 3.0/1666=2...(4) QG2 THR 30 - HA LYS 51 poor 9 81 - 11 - ~1676=1, 4.0/1660=1...(5) Peak 1660 from cnoeabs.peaks (8.20, 3.52, 60.33 ppm; 4.57 A): 2 out of 7 assignments used, quality = 1.00: * H GLY 52 + HA LYS 51 OK 100 100 - 100 - 3.6=100 H LEU 20 + HA LYS 51 OK 49 92 - 53 - 4.1/7385=25, 6658/3.0=8...(15) H VAL 53 - HA LYS 51 OK 37 63 - 59 - 4.6/6695=24, 6683=21...(9) HE22 GLN 71 - HA LYS 51 OK 28 83 - 33 - ~8710=6, 3.5/8183=5...(14) H THR 30 - HA LYS 51 OK 22 90 - 24 - 6658/3.0=4, 1687/3.0=3...(10) H ARG 66 - HA LYS 51 OK 16 98 - 16 - 6658/3.0=2, 5.9/1663=2...(5) H LYS 84 - HA LYS 51 OK 10 100 - 10 - 6658/3.0=2, 1687/3.0=1 Peak 1661 from cnoeabs.peaks (7.42, 3.52, 60.33 ppm; 4.78 A): 2 out of 2 assignments used, quality = 0.93: * H CYS 54 + HA LYS 51 OK 92 100 - 92 - 6695=50, 3.9/1807=30...(13) H ALA 45 + HA LYS 51 OK 13 90 - 14 - 6678/3.6=5, 6691/6683=3...(5) Peak 1662 from cnoeabs.peaks (2.91, 3.52, 60.33 ppm; 6.39 A): 1 out of 8 assignments used, quality = 0.95: * HB2 CYS 54 + HA LYS 51 OK 95 100 - 95 - 1801=50, 1.8/1807=50...(10) HE3 LYS 37 - HA LYS 51 OK 28 99 - 28 - 7.3/8179=6, 4.8/1666=4...(12) HE2 LYS 21 - HA LYS 51 OK 16 100 - 16 - ~6650=2, 3.0/1652=2...(4) HB3 ASP 73 - HA LYS 51 poor 10 89 - 11 - 6705/6695=1, 8738/8179=1 HE2 LYS 80 - HA LYS 51 lone 7 100 - 6 - HE3 LYS 80 - HA LYS 51 lone 6 99 - 6 - HB2 HIS 68 - HA LYS 51 lone 6 83 - 8 - 8590/3.6=1 HB3 HIS 68 - HA LYS 51 lone 6 81 - 8 - 8590/3.6=1 Peak 1663 from cnoeabs.peaks (3.35, 3.52, 60.33 ppm; 4.18 A): 2 out of 3 assignments used, quality = 0.81: * HB3 CYS 54 + HA LYS 51 OK 79 100 - 79 - 1807=41, 1.8/1801=30...(8) HD3 ARG 66 + HA LYS 51 OK 10 96 - 10 - 3.0/1652=1, 3.0/1652=1 HB2 ASN 12 - HA LYS 51 lone 3 98 - 3 - Peak 1664 from cnoeabs.peaks (4.04, 1.64, 31.95 ppm; 3.80 A): 11 out of 33 assignments used, quality = 0.92: * HA ALA 48 + HB2 LYS 51 OK 43 100 - 44 - 1581/1.8=11, 1579/4.0=9...(11) HA ALA 79 + HB2 LYS 51 OK 31 99 - 31 - 1581/1.8=7, 1579/4.0=6...(10) HA ALA 79 + HB3 MET 76 OK 25 96 - 26 - ~7102=5, ~2618=4, 1580=4...(8) HA THR 30 + HB2 LYS 51 OK 24 99 - 24 - 1676/1.8=5, 6641/4.0=3...(8) HA PHE 74 + HB2 LYS 51 OK 18 96 - 19 - 1676/1.8=4, 7649/3.0=2...(9) HA THR 30 + HB3 MET 76 OK 15 96 - 16 - 2461/4.4=5, 3.6/6373=3...(5) HA2 GLY 32 + HB3 MET 76 OK 15 84 - 18 - 3.0/2540=4, ~2531=3...(8) HA ARG 63 + HB3 MET 76 OK 13 91 - 14 - 2.9/6846=3, 2042/1.8=2...(6) HA PHE 74 + HB3 MET 76 OK 13 92 - 14 - 2461/4.4=6, 7055/4.0=2, ~8035=2 HA ILE 33 + HB2 LYS 51 OK 12 99 - 12 - 6661/4.4=3, 1676/1.8=2...(5) HA ALA 61 + HB3 MET 76 OK 10 62 - 17 - 3.6/6832=3, 4.8/2539=2...(7) HD3 PRO 11 - HB3 MET 76 lone 9 94 - 10 - 7055/4.0=2, 7072/4.4=2 HA THR 30 - HB3 LYS 37 poor 8 57 - 15 - 2462/1.8=2, 913/3.0=2...(4) HA PHE 74 - HB3 LYS 37 poor 8 53 - 16 - 2462/1.8=3, ~7854=2...(6) HA ALA 48 - HB3 MET 76 lone 7 98 - 7 - 1580=1 HA3 GLY 44 - HB3 MET 76 poor 7 54 - 12 - 3.0/2547=2, ~2538=2...(6) HA ILE 33 - HB3 LYS 37 poor 6 57 - 11 - 3.6/7766=2, 7734/3.0=2...(7) HB3 SER 24 - HB3 MET 76 lone 6 74 - 8 - ~619=1, ~613=1 HA ILE 33 - HB3 MET 76 lone 6 96 - 6 - 7072/4.4=2, 7055/4.0=1 HA ALA 61 - HB3 LYS 37 poor 6 32 - 17 - ~1227=3, ~1216=3...(7) HA ALA 48 - HB3 LYS 37 lone 5 59 - 8 - HD3 PRO 11 - HB2 LYS 51 lone 5 97 - 5 - 6641/4.0=1 HA ALA 61 - HB2 LYS 51 lone 4 65 - 7 - HA ARG 63 - HB2 LYS 51 lone 4 95 - 4 - HA2 GLY 32 - HB2 LYS 51 lone 4 89 - 4 - HB3 SER 24 - HB2 LYS 51 lone 4 78 - 5 - 6641/4.0=1 HA ALA 79 - HB3 LYS 37 lone 4 57 - 6 - ~7109=1 HA3 GLY 44 - HB2 LYS 51 lone 2 57 - 3 - HA ARG 63 - HB3 LYS 37 lone 1 51 - 3 - HA2 GLY 32 - HB3 LYS 37 lone 1 47 - 2 - HD3 PRO 11 - HB3 LYS 37 lone 1 54 - 2 - HB3 SER 24 - HB3 LYS 37 lone 1 39 - 2 - HA3 GLY 44 - HB3 LYS 37 lone 0 27 - 1 - Peak 1665 from cnoeabs.peaks (7.91, 1.64, 31.95 ppm; 3.67 A): 2 out of 6 assignments used, quality = 0.95: * H LYS 51 + HB2 LYS 51 OK 92 100 - 92 - 4.0=77, 1677/1.8=25...(15) H ILE 22 + HB2 LYS 51 OK 44 90 - 49 - 1677/1.8=10, 1650/3.0=8...(19) H LYS 51 - HB3 MET 76 OK 23 98 - 24 - 3.0/1666=5, 6640/3.0=4...(7) H ILE 22 - HB3 MET 76 OK 20 86 - 24 - 6201/4.0=5, 6207=4...(7) H LYS 51 - HB3 LYS 37 poor 9 59 - 16 - 3.0/1666=2, 6643/3.0=2...(4) H ILE 22 - HB3 LYS 37 poor 7 48 - 15 - 6205/3.0=2, 6206/3.5=2...(6) Peak 1666 from cnoeabs.peaks (3.52, 1.64, 31.95 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 51 + HB2 LYS 51 OK 100 100 - 100 - 3.0=100 HA LYS 51 - HB3 MET 76 OK 28 98 - 29 - 1652=4, 3.0/1665=4...(12) HA LYS 51 - HB3 LYS 37 OK 13 59 - 22 - 8179/4.0=4, 1652=2...(7) Peak 1667 from cnoeabs.peaks (1.64, 1.64, 31.95 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 51 + HB2 LYS 51 OK 100 100 - 100 HB3 MET 76 + HB3 MET 76 OK 96 96 - 100 HB3 LYS 37 - HB3 LYS 37 OK 29 29 - 100 Peak 1668 from cnoeabs.peaks (1.32, 1.64, 31.95 ppm; 2.75 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LYS 51 + HB2 LYS 51 OK 100 100 - 100 - 1.8=100 HD2 LYS 51 + HB2 LYS 51 OK 46 78 - 58 - 3.9=36, 1653/3.0=4...(16) HD3 LYS 51 - HB2 LYS 51 OK 44 76 - 58 - 3.9=36, 1653/3.0=4...(16) HB3 LYS 51 - HB3 MET 76 OK 17 98 - 17 - 1679=3, 3.0/1666=3...(7) HD2 LYS 51 - HB3 MET 76 lone 5 74 - 7 - 5.3/1666=1, 3.9/1679=1 HD3 LYS 51 - HB3 MET 76 lone 5 72 - 7 - 5.3/1666=1, 3.9/1679=1 HB3 LYS 51 - HB3 LYS 37 lone 5 59 - 8 - 3.0/1666=1, 1679=1 HD2 LYS 51 - HB3 LYS 37 lone 2 39 - 5 - HD3 LYS 51 - HB3 LYS 37 lone 2 38 - 5 - Peak 1669 from cnoeabs.peaks (0.76, 1.64, 31.95 ppm; 3.63 A): 4 out of 18 assignments used, quality = 1.00: * HG2 LYS 51 + HB2 LYS 51 OK 100 100 - 100 - 3.0=100 HG3 LYS 51 + HB2 LYS 51 OK 100 100 - 100 - 3.0=100 QG2 ILE 38 + HB2 LYS 51 OK 45 100 - 45 - 1681/1.8=5, 1306=3...(21) QD1 ILE 22 + HB2 LYS 51 OK 45 99 - 46 - 576/4.0=6, 1682/1.8=5...(18) QD2 LEU 20 - HB2 LYS 51 OK 40 100 - 40 - 1681/1.8=4, 1654/3.0=3...(20) QD2 LEU 20 - HB3 LYS 37 OK 29 59 - 49 - 415/3.0=5, ~423=4...(25) HG2 LYS 51 - HB3 MET 76 OK 24 98 - 25 - 4.0/1666=4, 3.0/1679=3...(10) HG3 LYS 51 - HB3 MET 76 OK 24 98 - 25 - 4.0/1666=4, 3.0/1679=3...(10) QG2 ILE 38 - HB3 LYS 37 OK 21 59 - 36 - 6496/4.1=7, 7882/3.0=5...(12) QD1 ILE 22 - HB3 MET 76 OK 14 97 - 14 - 578/1.8=2, 4.9/1665=2, ~570=1 QD2 LEU 20 - HB3 MET 76 OK 14 98 - 14 - 4.7/2540=2, 6183/4.0=2 QD1 ILE 22 - HB3 LYS 37 OK 12 57 - 22 - 6496/4.1=4, 580/1.8=2...(7) QG2 ILE 38 - HB3 MET 76 OK 12 98 - 12 - 6183/4.0=1, 1306=1 HG3 LYS 51 - HB3 LYS 37 OK 12 59 - 19 - 6496/4.1=2, 4.0/1666=2 HG2 LYS 51 - HB3 LYS 37 OK 12 59 - 19 - 6496/4.1=2, 4.0/1666=2 QD1 LEU 17 - HB3 LYS 37 poor 8 30 - 28 - 7344/4.0=4, 289/3.0=4...(14) QD1 LEU 17 - HB2 LYS 51 lone 6 63 - 9 - 6670/4.4=1 QD1 LEU 17 - HB3 MET 76 lone 4 59 - 6 - 7349/4.0=2 Peak 1670 from cnoeabs.peaks (0.76, 1.64, 31.95 ppm; 3.63 A): 4 out of 18 assignments used, quality = 1.00: * HG3 LYS 51 + HB2 LYS 51 OK 100 100 - 100 - 3.0=100 HG2 LYS 51 + HB2 LYS 51 OK 100 100 - 100 - 3.0=100 QG2 ILE 38 + HB2 LYS 51 OK 45 100 - 45 - 1681/1.8=5, 1306=3...(21) QD1 ILE 22 + HB2 LYS 51 OK 45 100 - 46 - 576/4.0=6, 1682/1.8=5...(18) QD2 LEU 20 - HB2 LYS 51 OK 40 100 - 40 - 1681/1.8=4, 1654/3.0=3...(20) QD2 LEU 20 - HB3 LYS 37 OK 29 59 - 49 - 415/3.0=5, ~423=4...(25) HG3 LYS 51 - HB3 MET 76 OK 24 98 - 25 - 4.0/1666=4, 3.0/1679=3...(10) HG2 LYS 51 - HB3 MET 76 OK 24 98 - 25 - 4.0/1666=4, 3.0/1679=3...(10) QG2 ILE 38 - HB3 LYS 37 OK 21 59 - 36 - 6496/4.1=7, 7882/3.0=5...(12) QD1 ILE 22 - HB3 MET 76 OK 14 97 - 14 - 578/1.8=2, 4.9/1665=2, ~570=1 QD2 LEU 20 - HB3 MET 76 OK 14 98 - 14 - 4.7/2540=2, 6183/4.0=2 QD1 ILE 22 - HB3 LYS 37 OK 13 58 - 22 - 6496/4.1=4, 580/1.8=2...(7) QG2 ILE 38 - HB3 MET 76 OK 12 98 - 12 - 6183/4.0=1, 1306=1 HG3 LYS 51 - HB3 LYS 37 OK 12 59 - 20 - 6496/4.1=2, 4.0/1666=2 HG2 LYS 51 - HB3 LYS 37 OK 12 59 - 19 - 6496/4.1=2, 4.0/1666=2 QD1 LEU 17 - HB3 LYS 37 poor 9 32 - 28 - 7344/4.0=4, 289/3.0=4...(14) QD1 LEU 17 - HB2 LYS 51 lone 6 65 - 9 - 6670/4.4=1 QD1 LEU 17 - HB3 MET 76 lone 4 62 - 7 - 7349/4.0=2 Peak 1671 from cnoeabs.peaks (1.30, 1.64, 31.95 ppm; 2.85 A): 3 out of 18 assignments used, quality = 0.97: HB3 LYS 51 + HB2 LYS 51 OK 78 78 - 100 - 1.8=100 HD3 LYS 51 + HB2 LYS 51 OK 63 100 - 63 - 3.9=40, 1657/3.0=5...(20) * HD2 LYS 51 + HB2 LYS 51 OK 63 100 - 63 - 3.9=40, 1657/3.0=5...(20) HG2 LYS 37 - HB3 LYS 37 OK 32 35 - 93 - 3.0=89, ~1185=4...(18) HB3 LYS 51 - HB3 MET 76 OK 13 74 - 18 - 3.0/1666=3, 1679=3...(7) QG2 VAL 78 - HB2 LYS 51 poor 9 76 - 12 - 8858/3.0=2, 8858/3.0=2...(4) HD3 LYS 51 - HB3 MET 76 lone 9 98 - 9 - 5.3/1666=1, 3.9/1679=1 HD2 LYS 51 - HB3 MET 76 lone 9 98 - 9 - 5.3/1666=1, 3.9/1679=1 QG2 THR 30 - HB2 LYS 51 lone 6 78 - 7 - ~1676=1, 3.2/1664=1 HG2 LYS 37 - HB2 LYS 51 lone 5 71 - 7 - QG2 THR 30 - HB3 MET 76 lone 5 74 - 6 - 8798/4.4=1, 4.3/6373=1 HD3 LYS 51 - HB3 LYS 37 lone 5 59 - 8 - HD2 LYS 51 - HB3 LYS 37 lone 5 59 - 8 - QG2 VAL 78 - HB3 MET 76 lone 4 72 - 6 - 8843/4.4=3 QG2 VAL 78 - HB3 LYS 37 poor 4 38 - 11 - 6488/4.1=1, 6472/4.0=1 HB3 LYS 51 - HB3 LYS 37 lone 3 39 - 9 - 3.0/1666=1 HG2 LYS 37 - HB3 MET 76 lone 3 67 - 4 - 8798/4.4=2 QG2 THR 30 - HB3 LYS 37 lone 3 39 - 6 - Peak 1672 from cnoeabs.peaks (1.30, 1.64, 31.95 ppm; 2.85 A): 3 out of 18 assignments used, quality = 0.97: HB3 LYS 51 + HB2 LYS 51 OK 76 76 - 100 - 1.8=100 * HD3 LYS 51 + HB2 LYS 51 OK 63 100 - 63 - 3.9=40, 1657/3.0=5...(20) HD2 LYS 51 + HB2 LYS 51 OK 63 100 - 63 - 3.9=40, 1657/3.0=5...(20) HG2 LYS 37 - HB3 LYS 37 OK 34 36 - 93 - 3.0=89, ~1185=4...(18) HB3 LYS 51 - HB3 MET 76 OK 13 72 - 18 - 3.0/1666=3, 1679=3...(7) QG2 VAL 78 - HB2 LYS 51 poor 9 78 - 12 - 8858/3.0=2, 8858/3.0=2...(4) HD3 LYS 51 - HB3 MET 76 lone 9 98 - 9 - 5.3/1666=1, 3.9/1679=1 HD2 LYS 51 - HB3 MET 76 lone 9 98 - 9 - 5.3/1666=1, 3.9/1679=1 QG2 THR 30 - HB2 LYS 51 lone 6 81 - 7 - ~1676=1, 3.2/1664=1 HG2 LYS 37 - HB2 LYS 51 lone 5 73 - 7 - QG2 THR 30 - HB3 MET 76 lone 5 76 - 7 - 8798/4.4=1, 4.3/6373=1 HD3 LYS 51 - HB3 LYS 37 lone 5 59 - 8 - HD2 LYS 51 - HB3 LYS 37 lone 5 59 - 8 - QG2 VAL 78 - HB3 LYS 37 poor 4 39 - 11 - 6488/4.1=1, 6472/4.0=1 QG2 VAL 78 - HB3 MET 76 lone 4 74 - 6 - 8843/4.4=3 HB3 LYS 51 - HB3 LYS 37 lone 3 38 - 8 - 3.0/1666=1 HG2 LYS 37 - HB3 MET 76 lone 3 69 - 4 - 8798/4.4=2 QG2 THR 30 - HB3 LYS 37 lone 3 41 - 7 - Peak 1675 from cnoeabs.peaks (8.20, 1.64, 31.95 ppm; 3.90 A): 3 out of 21 assignments used, quality = 0.94: * H GLY 52 + HB2 LYS 51 OK 86 100 - 86 - 4.4=69, 6668/1.8=21...(10) H LEU 20 + HB2 LYS 51 OK 39 92 - 42 - 6658/4.0=5, 1687/1.8=5...(19) HE22 GLN 71 + HB3 LYS 37 OK 23 42 - 54 - ~7847=11, 8669/4.1=8...(13) HE22 GLN 71 - HB2 LYS 51 OK 20 83 - 24 - ~8710=5, 1687/1.8=3...(9) H VAL 53 - HB2 LYS 51 OK 20 63 - 31 - 6683/3.0=12, 4.6/6667=7...(7) H THR 30 - HB2 LYS 51 OK 18 90 - 20 - ~1676=3, 1687/1.8=2...(8) H LEU 20 - HB3 MET 76 OK 17 88 - 20 - 6171/4.0=6, 4.6/2540=3...(5) H GLY 52 - HB3 MET 76 OK 16 98 - 16 - 3.6/1666=5, 6667=3...(4) H ARG 66 - HB2 LYS 51 OK 14 98 - 14 - 6904=2, 1687/1.8=2...(4) H ARG 66 - HB3 MET 76 OK 11 95 - 11 - 6904=2, 4.0/2546=1 H LEU 20 - HB3 LYS 37 poor 10 49 - 20 - 6154/3.0=6, 6167/3.0=5...(6) H GLY 52 - HB3 LYS 37 poor 8 59 - 14 - 6662/3.0=3, 3.6/1666=2...(6) H LYS 84 - HB2 LYS 51 lone 8 100 - 7 - 6658/4.0=1, 1687/1.8=1 H THR 30 - HB3 LYS 37 poor 8 48 - 16 - 6362/3.0=3, 6356/3.5=2...(6) H THR 30 - HB3 MET 76 lone 7 86 - 8 - 4.6/6373=2, 3.9/2539=1 H LYS 84 - HB3 MET 76 lone 5 98 - 5 - H VAL 53 - HB3 LYS 37 poor 5 30 - 16 - ~8206=2, 3.0/8206=2...(7) H LYS 84 - HB3 LYS 37 lone 2 59 - 4 - H VAL 53 - HB3 MET 76 lone 2 59 - 4 - 4.6/6667=1, 6683/1666=1 HE22 GLN 71 - HB3 MET 76 lone 2 79 - 3 - H ARG 66 - HB3 LYS 37 lone 2 55 - 3 - Peak 1676 from cnoeabs.peaks (4.04, 1.32, 31.95 ppm; 4.26 A): 5 out of 11 assignments used, quality = 0.83: * HA ALA 48 + HB3 LYS 51 OK 50 100 - 51 - 1581=14, 1579/4.0=11...(11) HA ALA 79 + HB3 LYS 51 OK 36 99 - 36 - 1581=9, 1579/4.0=7...(10) HA THR 30 + HB3 LYS 51 OK 25 99 - 25 - 6661/4.4=3, 6641/4.0=3...(11) HA PHE 74 + HB3 LYS 51 OK 19 96 - 20 - 7649/3.0=2, 7649/3.0=2...(9) HA ILE 33 + HB3 LYS 51 OK 13 99 - 13 - 6661/4.4=4, 6641/4.0=2...(5) HD3 PRO 11 - HB3 LYS 51 lone 5 97 - 5 - 6641/4.0=1 HA2 GLY 32 - HB3 LYS 51 lone 4 89 - 5 - HA ARG 63 - HB3 LYS 51 lone 4 95 - 4 - HA ALA 61 - HB3 LYS 51 lone 4 65 - 6 - 6661/4.4=1 HB3 SER 24 - HB3 LYS 51 lone 4 78 - 5 - 6641/4.0=1 HA3 GLY 44 - HB3 LYS 51 lone 2 57 - 3 - Peak 1677 from cnoeabs.peaks (7.91, 1.32, 31.95 ppm; 3.74 A): 2 out of 2 assignments used, quality = 0.95: * H LYS 51 + HB3 LYS 51 OK 93 100 - 93 - 4.0=81, 1665/1.8=18...(14) H ILE 22 + HB3 LYS 51 OK 38 90 - 42 - 1665/1.8=8, 1650/3.0=8...(15) Peak 1678 from cnoeabs.peaks (3.52, 1.32, 31.95 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 51 + HB3 LYS 51 OK 100 100 - 100 - 3.0=100 Peak 1679 from cnoeabs.peaks (1.64, 1.32, 31.95 ppm; 2.95 A): 1 out of 15 assignments used, quality = 1.00: * HB2 LYS 51 + HB3 LYS 51 OK 100 100 - 100 - 1.8=100 HG12 ILE 38 - HB3 LYS 51 OK 26 90 - 29 - 1.8/8187=3, 3.1/1681=2...(12) HG LEU 20 - HB3 LYS 51 OK 25 93 - 27 - 2.1/1681=2, 6667/4.4=2...(12) HG12 ILE 22 - HB3 LYS 51 OK 22 71 - 31 - 4.6/1677=3, 2.1/1682=3...(17) HB3 MET 76 - HB3 LYS 51 OK 20 99 - 20 - 1668=4, 1666/3.0=3...(7) HD2 LYS 21 - HB3 LYS 51 lone 8 99 - 8 - HD3 LYS 21 - HB3 LYS 51 lone 8 99 - 8 - HG3 ARG 66 - HB3 LYS 51 lone 7 99 - 7 - HG2 ARG 66 - HB3 LYS 51 lone 7 99 - 7 - HD3 LYS 37 - HB3 LYS 51 lone 7 73 - 10 - HB3 LYS 37 - HB3 LYS 51 poor 6 60 - 10 - 1666/3.0=1, 1668=1 HG LEU 62 - HB3 LYS 51 lone 3 100 - 3 - HG3 ARG 31 - HB3 LYS 51 lone 2 92 - 2 - HD3 LYS 84 - HB3 LYS 51 lone 2 65 - 3 - HD2 LYS 84 - HB3 LYS 51 lone 2 63 - 2 - Peak 1680 from cnoeabs.peaks (1.32, 1.32, 31.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 51 + HB3 LYS 51 OK 100 100 - 100 Peak 1681 from cnoeabs.peaks (0.76, 1.32, 31.95 ppm; 3.73 A): 3 out of 6 assignments used, quality = 1.00: * HG2 LYS 51 + HB3 LYS 51 OK 100 100 - 100 - 3.0=100 HG3 LYS 51 + HB3 LYS 51 OK 100 100 - 100 - 3.0=100 QD1 ILE 22 + HB3 LYS 51 OK 45 99 - 46 - 576/4.0=7, 4.9/1677=5...(21) QG2 ILE 38 - HB3 LYS 51 OK 44 100 - 44 - 3.1/8187=5, 3.1/1679=4...(21) QD2 LEU 20 - HB3 LYS 51 OK 39 100 - 39 - 2.1/1679=4, 1654/3.0=3...(19) QD1 LEU 17 - HB3 LYS 51 lone 5 63 - 7 - 6670/4.4=1 Peak 1682 from cnoeabs.peaks (0.76, 1.32, 31.95 ppm; 3.73 A): 3 out of 6 assignments used, quality = 1.00: * HG3 LYS 51 + HB3 LYS 51 OK 100 100 - 100 - 3.0=100 HG2 LYS 51 + HB3 LYS 51 OK 100 100 - 100 - 3.0=100 QD1 ILE 22 + HB3 LYS 51 OK 46 100 - 46 - 576/4.0=7, 4.9/1677=5...(21) QG2 ILE 38 - HB3 LYS 51 OK 44 100 - 44 - 3.1/8187=5, 3.1/1679=4...(21) QD2 LEU 20 - HB3 LYS 51 OK 39 100 - 39 - 2.1/1679=4, 1654/3.0=3...(19) QD1 LEU 17 - HB3 LYS 51 lone 5 65 - 7 - 6670/4.4=1 Peak 1683 from cnoeabs.peaks (1.30, 1.32, 31.95 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HB3 LYS 51 + HB3 LYS 51 OK 78 78 - 100 Reference assignment not found: HD2 LYS 51 - HB3 LYS 51 Peak 1684 from cnoeabs.peaks (1.30, 1.32, 31.95 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: HB3 LYS 51 + HB3 LYS 51 OK 76 76 - 100 Reference assignment not found: HD3 LYS 51 - HB3 LYS 51 Peak 1685 from cnoeabs.peaks (2.71, 1.32, 31.95 ppm; 5.42 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 51 + HB3 LYS 51 OK 100 100 - 100 - 4.9=100 HE3 LYS 51 + HB3 LYS 51 OK 100 100 - 100 - 4.9=100 HG3 MET 82 - HB3 LYS 51 lone 9 99 - 9 - 6674/4.4=3 HB3 ASP 85 - HB3 LYS 51 lone 4 96 - 4 - Peak 1686 from cnoeabs.peaks (2.71, 1.32, 31.95 ppm; 5.42 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 51 + HB3 LYS 51 OK 100 100 - 100 - 4.9=100 HE2 LYS 51 + HB3 LYS 51 OK 100 100 - 100 - 4.9=100 HG3 MET 82 - HB3 LYS 51 lone 9 99 - 10 - 6674/4.4=3 HB3 ASP 85 - HB3 LYS 51 lone 4 97 - 4 - Peak 1687 from cnoeabs.peaks (8.20, 1.32, 31.95 ppm; 4.71 A): 2 out of 7 assignments used, quality = 1.00: * H GLY 52 + HB3 LYS 51 OK 100 100 - 100 - 4.4=100 H LEU 20 + HB3 LYS 51 OK 45 92 - 49 - 4.1/7403=12, 6658/4.0=7...(14) H VAL 53 - HB3 LYS 51 OK 28 63 - 45 - 6683/3.0=18, 4.6/6668=16...(8) HE22 GLN 71 - HB3 LYS 51 OK 28 83 - 33 - 1.7/8710=9, ~7847=4...(11) H THR 30 - HB3 LYS 51 OK 23 90 - 25 - 3.0/1676=6, 6658/4.0=3...(10) H ARG 66 - HB3 LYS 51 OK 15 98 - 15 - 1660/3.0=2, 6904/1.8=2 H LYS 84 - HB3 LYS 51 lone 10 100 - 9 - 6658/4.0=2, 1660/3.0=1 Peak 1688 from cnoeabs.peaks (7.91, 0.76, 24.64 ppm; 4.44 A): 4 out of 6 assignments used, quality = 1.00: H LYS 51 + HG3 LYS 51 OK 96 100 - 96 - 5.0=70, 1677/3.0=27...(23) * H LYS 51 + HG2 LYS 51 OK 96 100 - 96 - 5.0=70, 1677/3.0=27...(23) H ILE 22 + HG3 LYS 51 OK 59 90 - 65 - 1677/3.0=11, 1650/4.0=9...(20) H ILE 22 + HG2 LYS 51 OK 59 90 - 65 - 1677/3.0=11, 1650/4.0=9...(20) H LYS 51 - QD2 LEU 20 OK 34 67 - 50 - 6652=6, 6658/4.7=5...(15) H ILE 22 - QD2 LEU 20 OK 29 55 - 53 - 6201/4.7=13, 6199/4.7=7...(14) Peak 1689 from cnoeabs.peaks (3.52, 0.76, 24.64 ppm; 4.04 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 51 + HG2 LYS 51 OK 100 100 - 100 - 4.0=100 HA LYS 51 + HG3 LYS 51 OK 100 100 - 100 - 4.0=100 HA LYS 51 - QD2 LEU 20 OK 27 67 - 40 - 1654=5, 3.6/6669=4...(17) Peak 1690 from cnoeabs.peaks (1.64, 0.76, 24.64 ppm; 3.53 A): 7 out of 45 assignments used, quality = 1.00: * HB2 LYS 51 + HG2 LYS 51 OK 100 100 - 100 - 3.0=100 HB2 LYS 51 + HG3 LYS 51 OK 100 100 - 100 - 3.0=100 HG LEU 20 + QD2 LEU 20 OK 57 57 - 100 - 2.1=100 HG12 ILE 38 + HG2 LYS 51 OK 49 90 - 54 - 2.1/1329=5, 1.8/1321=5...(28) HG12 ILE 38 + HG3 LYS 51 OK 49 90 - 54 - 2.1/1329=5, 1.8/1321=5...(28) HG LEU 20 + HG3 LYS 51 OK 47 93 - 50 - 2.1/425=5, 3.0/401=4...(22) HG LEU 20 + HG2 LYS 51 OK 47 93 - 50 - 2.1/425=5, 3.0/401=4...(22) HD2 LYS 21 - QD2 LEU 20 OK 38 64 - 59 - ~7462=6, ~7473=5...(37) HD3 LYS 21 - QD2 LEU 20 OK 38 64 - 59 - ~7462=6, ~7473=5...(37) HG12 ILE 38 - QD2 LEU 20 OK 37 55 - 68 - 410/2.1=8, 2.1/1329=8...(33) HG12 ILE 22 - HG2 LYS 51 OK 34 71 - 49 - 1.8/574=6, 2.9/550=4...(22) HG12 ILE 22 - HG3 LYS 51 OK 34 71 - 49 - 1.8/574=6, 2.9/550=4...(22) HB2 LYS 51 - QD2 LEU 20 OK 25 67 - 38 - 1.8/1681=4, 1669=4...(19) HB3 MET 76 - HG3 LYS 51 OK 24 99 - 25 - 1666/4.0=4, 1679/3.0=3...(10) HB3 MET 76 - HG2 LYS 51 OK 24 99 - 25 - 1666/4.0=4, 1679/3.0=3...(10) HD3 LYS 37 - QD2 LEU 20 OK 19 42 - 46 - ~8970=4, ~423=4...(24) HD3 LYS 21 - HG3 LYS 51 OK 15 99 - 15 - 3.6/7461=1 HD2 LYS 21 - HG3 LYS 51 OK 15 99 - 15 - 3.6/7461=1 HD3 LYS 21 - HG2 LYS 51 OK 15 99 - 15 - 3.6/7461=1 HD2 LYS 21 - HG2 LYS 51 OK 15 99 - 15 - 3.6/7461=1 HB3 LYS 37 - QD2 LEU 20 OK 15 33 - 45 - ~423=4, ~7446=4...(27) HD3 LYS 37 - HG3 LYS 51 OK 12 73 - 16 - HD3 LYS 37 - HG2 LYS 51 OK 12 73 - 16 - HG12 ILE 22 - QD2 LEU 20 OK 12 40 - 29 - 1.8/574=5, 2.9/550=3...(13) HB3 LYS 37 - HG3 LYS 51 OK 11 60 - 18 - 4.1/6496=2, 1666/4.0=2...(4) HB3 LYS 37 - HG2 LYS 51 OK 11 60 - 18 - 4.1/6496=2, 1666/4.0=2...(4) HG3 ARG 66 - QD2 LEU 20 poor 10 65 - 15 - 2238/4.7=1, 379/3.8=1 HG2 ARG 66 - QD2 LEU 20 poor 9 64 - 15 - 2238/4.7=1, 379/3.8=1, 424/2.1=1 HG3 ARG 66 - HG3 LYS 51 lone 9 99 - 9 - 1679/3.0=1 HG3 ARG 66 - HG2 LYS 51 lone 9 99 - 9 - 1679/3.0=1 HG2 ARG 66 - HG3 LYS 51 lone 9 99 - 9 - HG2 ARG 66 - HG2 LYS 51 lone 9 99 - 9 - HB3 MET 76 - QD2 LEU 20 poor 9 64 - 13 - 2540/4.7=2, 4.0/6183=1, 1669=1 HG LEU 62 - QD2 LEU 20 poor 8 66 - 12 - ~7440=2, ~8482=1 HG LEU 62 - HG3 LYS 51 lone 5 100 - 5 - HG LEU 62 - HG2 LYS 51 lone 5 100 - 5 - HG3 ARG 31 - HG3 LYS 51 lone 3 92 - 3 - HD3 LYS 84 - HG3 LYS 51 lone 3 65 - 5 - HD3 LYS 84 - HG2 LYS 51 lone 3 65 - 5 - HG3 ARG 31 - HG2 LYS 51 lone 3 92 - 3 - HD2 LYS 84 - HG3 LYS 51 lone 3 63 - 5 - HD2 LYS 84 - HG2 LYS 51 lone 3 63 - 5 - HG3 ARG 31 - QD2 LEU 20 lone 3 56 - 5 - 969/4.7=1 HD3 LYS 84 - QD2 LEU 20 lone 2 37 - 5 - HD2 LYS 84 - QD2 LEU 20 lone 2 35 - 5 - Peak 1691 from cnoeabs.peaks (1.32, 0.76, 24.64 ppm; 3.17 A): 6 out of 9 assignments used, quality = 1.00: * HB3 LYS 51 + HG2 LYS 51 OK 100 100 - 100 - 3.0=100 HB3 LYS 51 + HG3 LYS 51 OK 100 100 - 100 - 3.0=100 HD2 LYS 51 + HG2 LYS 51 OK 78 78 - 100 - 3.0=100 HD2 LYS 51 + HG3 LYS 51 OK 78 78 - 100 - 3.0=100 HD3 LYS 51 + HG2 LYS 51 OK 76 76 - 100 - 3.0=100 HD3 LYS 51 + HG3 LYS 51 OK 76 76 - 100 - 3.0=100 HB3 LYS 51 - QD2 LEU 20 OK 21 67 - 31 - 1681=4, 1679/2.1=4...(13) HD2 LYS 51 - QD2 LEU 20 poor 10 45 - 21 - 3.9/1681=2, 1714=1...(10) HD3 LYS 51 - QD2 LEU 20 poor 9 43 - 21 - 3.9/1681=2, 1714=1...(10) Peak 1692 from cnoeabs.peaks (0.76, 0.76, 24.64 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 LYS 51 + HG2 LYS 51 OK 100 100 - 100 HG3 LYS 51 + HG3 LYS 51 OK 100 100 - 100 QD2 LEU 20 + QD2 LEU 20 OK 67 67 - 100 Peak 1693 from cnoeabs.peaks (0.76, 0.76, 24.64 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 LYS 51 + HG3 LYS 51 OK 100 100 - 100 HG2 LYS 51 + HG2 LYS 51 OK 100 100 - 100 QD2 LEU 20 + QD2 LEU 20 OK 67 67 - 100 Reference assignment not found: HG3 LYS 51 - HG2 LYS 51 Peak 1694 from cnoeabs.peaks (1.30, 0.76, 24.64 ppm; 3.14 A): 6 out of 18 assignments used, quality = 1.00: * HD2 LYS 51 + HG2 LYS 51 OK 100 100 - 100 - 3.0=100 HD2 LYS 51 + HG3 LYS 51 OK 100 100 - 100 - 3.0=100 HD3 LYS 51 + HG2 LYS 51 OK 100 100 - 100 - 3.0=100 HD3 LYS 51 + HG3 LYS 51 OK 100 100 - 100 - 3.0=100 HB3 LYS 51 + HG2 LYS 51 OK 78 78 - 100 - 3.0=100 HB3 LYS 51 + HG3 LYS 51 OK 78 78 - 100 - 3.0=100 QG2 VAL 78 - HG2 LYS 51 OK 17 76 - 22 - 8858=6, 8858/1.8=4...(5) QG2 VAL 78 - HG3 LYS 51 OK 17 76 - 22 - 8858=6, 8858/1.8=4...(5) HD3 LYS 51 - QD2 LEU 20 OK 15 67 - 22 - 3.9/1681=2, 1714=2...(9) HD2 LYS 51 - QD2 LEU 20 OK 15 67 - 22 - 3.9/1681=2, 1714=2...(9) HG2 LYS 37 - QD2 LEU 20 OK 13 40 - 33 - ~423=5, 1221/3.1=4...(15) HB3 LYS 51 - QD2 LEU 20 OK 13 45 - 28 - 1681=3, 1679/2.1=3...(12) HG2 LYS 37 - HG3 LYS 51 poor 8 71 - 11 - HG2 LYS 37 - HG2 LYS 51 poor 8 71 - 11 - QG2 THR 30 - HG2 LYS 51 lone 6 78 - 8 - 3.2/7649=1 QG2 THR 30 - HG3 LYS 51 lone 6 78 - 8 - 3.2/7649=1 QG2 VAL 78 - QD2 LEU 20 poor 5 43 - 12 - 8858=4, ~7440=1, 8860/1329=1 QG2 THR 30 - QD2 LEU 20 lone 1 45 - 2 - Peak 1695 from cnoeabs.peaks (1.30, 0.76, 24.64 ppm; 3.14 A): 6 out of 18 assignments used, quality = 1.00: * HD3 LYS 51 + HG2 LYS 51 OK 100 100 - 100 - 3.0=100 HD2 LYS 51 + HG2 LYS 51 OK 100 100 - 100 - 3.0=100 HD3 LYS 51 + HG3 LYS 51 OK 100 100 - 100 - 3.0=100 HD2 LYS 51 + HG3 LYS 51 OK 100 100 - 100 - 3.0=100 HB3 LYS 51 + HG2 LYS 51 OK 76 76 - 100 - 3.0=100 HB3 LYS 51 + HG3 LYS 51 OK 76 76 - 100 - 3.0=100 QG2 VAL 78 - HG2 LYS 51 OK 18 78 - 23 - 8858=6, 8858/1.8=4...(5) QG2 VAL 78 - HG3 LYS 51 OK 18 78 - 23 - 8858=6, 8858/1.8=4...(5) HD3 LYS 51 - QD2 LEU 20 OK 15 67 - 22 - 3.9/1681=2, 1714=2...(9) HD2 LYS 51 - QD2 LEU 20 OK 15 67 - 22 - 3.9/1681=2, 1714=2...(9) HG2 LYS 37 - QD2 LEU 20 OK 14 42 - 34 - ~423=5, 1221/3.1=4...(15) HB3 LYS 51 - QD2 LEU 20 OK 12 43 - 28 - 1681=3, 1679/2.1=3...(12) HG2 LYS 37 - HG3 LYS 51 poor 9 73 - 12 - HG2 LYS 37 - HG2 LYS 51 poor 9 73 - 11 - QG2 THR 30 - HG2 LYS 51 lone 6 81 - 8 - 3.2/7649=1 QG2 THR 30 - HG3 LYS 51 lone 6 81 - 8 - 3.2/7649=1 QG2 VAL 78 - QD2 LEU 20 poor 6 45 - 12 - 8858=4, ~7440=1, 8860/1329=1 QG2 THR 30 - QD2 LEU 20 lone 1 47 - 2 - Peak 1696 from cnoeabs.peaks (2.71, 0.76, 24.64 ppm; 3.76 A): 4 out of 12 assignments used, quality = 1.00: * HE2 LYS 51 + HG2 LYS 51 OK 100 100 - 100 - 3.7=100 HE3 LYS 51 + HG2 LYS 51 OK 100 100 - 100 - 3.7=100 HE2 LYS 51 + HG3 LYS 51 OK 100 100 - 100 - 3.7=100 HE3 LYS 51 + HG3 LYS 51 OK 100 100 - 100 - 3.7=100 HE2 LYS 51 - QD2 LEU 20 OK 12 67 - 17 - 4.9/1681=2, 1747=1...(8) HE3 LYS 51 - QD2 LEU 20 OK 12 67 - 17 - 4.9/1681=2, 1747=1...(8) HG3 MET 82 - HG3 LYS 51 lone 7 99 - 7 - 8014/8022=1 HG3 MET 82 - HG2 LYS 51 lone 7 99 - 7 - 8014/8022=1 HG3 MET 82 - QD2 LEU 20 lone 3 64 - 5 - HB3 ASP 85 - HG2 LYS 51 lone 1 96 - 1 - HB3 ASP 85 - HG3 LYS 51 lone 1 96 - 1 - HB3 ASP 85 - QD2 LEU 20 lone 0 60 - 1 - Peak 1697 from cnoeabs.peaks (2.71, 0.76, 24.64 ppm; 3.76 A): 4 out of 12 assignments used, quality = 1.00: * HE3 LYS 51 + HG2 LYS 51 OK 100 100 - 100 - 3.7=100 HE3 LYS 51 + HG3 LYS 51 OK 100 100 - 100 - 3.7=100 HE2 LYS 51 + HG2 LYS 51 OK 100 100 - 100 - 3.7=100 HE2 LYS 51 + HG3 LYS 51 OK 100 100 - 100 - 3.7=100 HE3 LYS 51 - QD2 LEU 20 OK 12 67 - 17 - 4.9/1681=2, 1747=1...(8) HE2 LYS 51 - QD2 LEU 20 OK 12 67 - 17 - 4.9/1681=2, 1747=1...(8) HG3 MET 82 - HG3 LYS 51 lone 7 99 - 7 - 8014/8022=1 HG3 MET 82 - HG2 LYS 51 lone 7 99 - 7 - 8014/8022=1 HG3 MET 82 - QD2 LEU 20 lone 3 64 - 5 - HB3 ASP 85 - HG2 LYS 51 lone 1 97 - 1 - HB3 ASP 85 - HG3 LYS 51 lone 1 97 - 1 - HB3 ASP 85 - QD2 LEU 20 lone 1 61 - 1 - Peak 1698 from cnoeabs.peaks (8.20, 0.76, 24.64 ppm; 5.06 A): 5 out of 21 assignments used, quality = 1.00: H GLY 52 + HG3 LYS 51 OK 82 100 - 82 - 6668/3.0=25, 6665/5.0=23...(15) * H GLY 52 + HG2 LYS 51 OK 82 100 - 82 - 6668/3.0=25, 6665/5.0=23...(15) H LEU 20 + HG3 LYS 51 OK 61 92 - 66 - 3.0/380=7, 6169=7...(21) H LEU 20 + HG2 LYS 51 OK 61 92 - 66 - 3.0/380=7, 6169/1.8=7...(21) H LEU 20 + QD2 LEU 20 OK 56 56 - 100 - 4.7=100 H GLY 52 - QD2 LEU 20 OK 43 67 - 65 - 6669=10, 420/2.1=9...(18) H VAL 53 - HG3 LYS 51 OK 37 63 - 58 - 6683/4.0=17, 4.0/8233=8...(14) H VAL 53 - HG2 LYS 51 OK 37 63 - 58 - 6683/4.0=17, 4.0/8233=8...(14) HE22 GLN 71 - HG3 LYS 51 OK 32 83 - 39 - ~8710=8, 1687/3.0=4...(12) HE22 GLN 71 - HG2 LYS 51 OK 32 83 - 39 - ~8710=8, 1687/3.0=4...(12) H THR 30 - HG3 LYS 51 OK 26 90 - 29 - ~1676=3, 1687/3.0=3...(10) H THR 30 - HG2 LYS 51 OK 26 90 - 29 - ~1676=3, 1687/3.0=3...(10) H ARG 66 - QD2 LEU 20 OK 22 63 - 35 - 420/2.1=7, 396/3.1=6...(8) H ARG 66 - HG3 LYS 51 OK 17 98 - 17 - 1687/3.0=2, 1660/4.0=2...(4) H ARG 66 - HG2 LYS 51 OK 17 98 - 17 - 1687/3.0=2, 1660/4.0=2...(4) H LYS 84 - QD2 LEU 20 OK 14 67 - 21 - 420/2.1=4, 396/3.1=3...(6) H LYS 84 - HG3 LYS 51 OK 12 100 - 12 - 1687/3.0=1, 6658/5.0=1...(4) H LYS 84 - HG2 LYS 51 OK 12 100 - 12 - 1687/3.0=1, 6658/5.0=1...(4) H VAL 53 - QD2 LEU 20 OK 12 35 - 34 - 4.0/8233=7, 4.6/6669=6...(9) HE22 GLN 71 - QD2 LEU 20 poor 9 49 - 18 - ~7865=4, 8709/1329=2...(4) H THR 30 - QD2 LEU 20 poor 6 55 - 11 - 3.0/7649=1 Peak 1699 from cnoeabs.peaks (7.91, 0.76, 24.64 ppm; 4.44 A): 4 out of 6 assignments used, quality = 1.00: * H LYS 51 + HG3 LYS 51 OK 96 100 - 96 - 5.0=70, 1677/3.0=27...(23) H LYS 51 + HG2 LYS 51 OK 96 100 - 96 - 5.0=70, 1677/3.0=27...(23) H ILE 22 + HG3 LYS 51 OK 59 90 - 65 - 1677/3.0=11, 1650/4.0=9...(20) H ILE 22 + HG2 LYS 51 OK 59 90 - 65 - 1677/3.0=11, 1650/4.0=9...(20) H LYS 51 - QD2 LEU 20 OK 34 67 - 50 - 6652=6, 4.4/8176=5...(15) H ILE 22 - QD2 LEU 20 OK 29 55 - 53 - 6201/4.7=13, 6199/4.7=7...(14) Peak 1700 from cnoeabs.peaks (3.52, 0.76, 24.64 ppm; 4.04 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 51 + HG3 LYS 51 OK 100 100 - 100 - 4.0=100 HA LYS 51 + HG2 LYS 51 OK 100 100 - 100 - 4.0=100 HA LYS 51 - QD2 LEU 20 OK 27 67 - 40 - 1654=5, 3.6/6669=4...(17) Peak 1701 from cnoeabs.peaks (1.64, 0.76, 24.64 ppm; 3.53 A): 7 out of 45 assignments used, quality = 1.00: * HB2 LYS 51 + HG3 LYS 51 OK 100 100 - 100 - 3.0=100 HB2 LYS 51 + HG2 LYS 51 OK 100 100 - 100 - 3.0=100 HG LEU 20 + QD2 LEU 20 OK 57 57 - 100 - 2.1=100 HG12 ILE 38 + HG3 LYS 51 OK 49 90 - 54 - 2.1/1329=5, 1.8/1321=5...(28) HG12 ILE 38 + HG2 LYS 51 OK 49 90 - 54 - 2.1/1329=5, 1.8/1321=5...(28) HG LEU 20 + HG3 LYS 51 OK 47 93 - 50 - 2.1/425=5, 3.0/401=4...(22) HG LEU 20 + HG2 LYS 51 OK 47 93 - 50 - 2.1/425=5, 3.0/401=4...(22) HD2 LYS 21 - QD2 LEU 20 OK 38 64 - 59 - ~7462=6, ~7473=5...(37) HD3 LYS 21 - QD2 LEU 20 OK 38 64 - 59 - ~7462=6, ~7473=5...(37) HG12 ILE 38 - QD2 LEU 20 OK 37 55 - 68 - 410/2.1=8, 2.1/1329=8...(33) HG12 ILE 22 - HG3 LYS 51 OK 34 71 - 49 - 1.8/574=6, 2.9/550=4...(22) HG12 ILE 22 - HG2 LYS 51 OK 34 71 - 49 - 1.8/574=6, 2.9/550=4...(22) HB2 LYS 51 - QD2 LEU 20 OK 25 67 - 38 - 1.8/1681=4, 1669=4...(19) HB3 MET 76 - HG3 LYS 51 OK 24 99 - 25 - 1666/4.0=4, 1679/3.0=3...(10) HB3 MET 76 - HG2 LYS 51 OK 24 99 - 25 - 1666/4.0=4, 1679/3.0=3...(10) HD3 LYS 37 - QD2 LEU 20 OK 19 42 - 46 - ~8970=4, ~423=4...(24) HD3 LYS 21 - HG3 LYS 51 OK 15 99 - 15 - 3.6/7461=1 HD2 LYS 21 - HG3 LYS 51 OK 15 99 - 15 - 3.6/7461=1 HD2 LYS 21 - HG2 LYS 51 OK 15 99 - 15 - 3.6/7461=1 HD3 LYS 21 - HG2 LYS 51 OK 15 99 - 15 - 3.6/7461=1 HB3 LYS 37 - QD2 LEU 20 OK 15 33 - 45 - ~423=4, ~7446=4...(27) HD3 LYS 37 - HG3 LYS 51 OK 12 73 - 16 - HD3 LYS 37 - HG2 LYS 51 OK 12 73 - 16 - HG12 ILE 22 - QD2 LEU 20 OK 12 40 - 29 - 1.8/574=5, 2.9/550=3...(13) HB3 LYS 37 - HG3 LYS 51 OK 11 60 - 18 - 4.1/6496=2, 1666/4.0=2...(4) HB3 LYS 37 - HG2 LYS 51 OK 11 60 - 18 - 4.1/6496=2, 1666/4.0=2...(4) HG3 ARG 66 - QD2 LEU 20 poor 10 65 - 15 - 2238/4.7=1, 379/3.8=1 HG2 ARG 66 - QD2 LEU 20 poor 9 64 - 15 - 2238/4.7=1, 379/3.8=1, 424/2.1=1 HG3 ARG 66 - HG3 LYS 51 lone 9 99 - 9 - 1679/3.0=1 HG3 ARG 66 - HG2 LYS 51 lone 9 99 - 9 - 1679/3.0=1 HG2 ARG 66 - HG3 LYS 51 lone 9 99 - 9 - HG2 ARG 66 - HG2 LYS 51 lone 9 99 - 9 - HB3 MET 76 - QD2 LEU 20 poor 9 64 - 13 - 2540/4.7=2, 4.0/6183=1, 1669=1 HG LEU 62 - QD2 LEU 20 poor 8 66 - 12 - ~7440=2, ~8482=1 HG LEU 62 - HG3 LYS 51 lone 5 100 - 5 - HG LEU 62 - HG2 LYS 51 lone 5 100 - 5 - HD3 LYS 84 - HG3 LYS 51 lone 3 65 - 5 - HG3 ARG 31 - HG3 LYS 51 lone 3 92 - 3 - HD3 LYS 84 - HG2 LYS 51 lone 3 65 - 5 - HG3 ARG 31 - HG2 LYS 51 lone 3 92 - 3 - HD2 LYS 84 - HG3 LYS 51 lone 3 63 - 5 - HD2 LYS 84 - HG2 LYS 51 lone 3 63 - 5 - HG3 ARG 31 - QD2 LEU 20 lone 3 56 - 5 - 969/4.7=1 HD3 LYS 84 - QD2 LEU 20 lone 2 36 - 5 - HD2 LYS 84 - QD2 LEU 20 lone 2 35 - 5 - Peak 1702 from cnoeabs.peaks (1.32, 0.76, 24.64 ppm; 3.17 A): 6 out of 9 assignments used, quality = 1.00: * HB3 LYS 51 + HG3 LYS 51 OK 100 100 - 100 - 3.0=100 HB3 LYS 51 + HG2 LYS 51 OK 100 100 - 100 - 3.0=100 HD2 LYS 51 + HG3 LYS 51 OK 78 78 - 100 - 3.0=100 HD2 LYS 51 + HG2 LYS 51 OK 78 78 - 100 - 3.0=100 HD3 LYS 51 + HG3 LYS 51 OK 76 76 - 100 - 3.0=100 HD3 LYS 51 + HG2 LYS 51 OK 76 76 - 100 - 3.0=100 HB3 LYS 51 - QD2 LEU 20 OK 20 67 - 31 - 1681=4, 1679/2.1=4...(13) HD2 LYS 51 - QD2 LEU 20 poor 10 45 - 21 - 3.9/1681=2, 1714=1...(10) HD3 LYS 51 - QD2 LEU 20 poor 9 43 - 21 - 3.9/1681=2, 1714=1...(10) Peak 1703 from cnoeabs.peaks (0.76, 0.76, 24.64 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 LYS 51 + HG3 LYS 51 OK 100 100 - 100 HG2 LYS 51 + HG2 LYS 51 OK 100 100 - 100 QD2 LEU 20 + QD2 LEU 20 OK 67 67 - 100 Reference assignment not found: HG2 LYS 51 - HG3 LYS 51 Peak 1704 from cnoeabs.peaks (0.76, 0.76, 24.64 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 LYS 51 + HG3 LYS 51 OK 100 100 - 100 HG2 LYS 51 + HG2 LYS 51 OK 100 100 - 100 QD2 LEU 20 + QD2 LEU 20 OK 67 67 - 100 Peak 1705 from cnoeabs.peaks (1.30, 0.76, 24.64 ppm; 3.14 A): 6 out of 18 assignments used, quality = 1.00: * HD2 LYS 51 + HG3 LYS 51 OK 100 100 - 100 - 3.0=100 HD2 LYS 51 + HG2 LYS 51 OK 100 100 - 100 - 3.0=100 HD3 LYS 51 + HG3 LYS 51 OK 100 100 - 100 - 3.0=100 HD3 LYS 51 + HG2 LYS 51 OK 100 100 - 100 - 3.0=100 HB3 LYS 51 + HG3 LYS 51 OK 78 78 - 100 - 3.0=100 HB3 LYS 51 + HG2 LYS 51 OK 78 78 - 100 - 3.0=100 QG2 VAL 78 - HG3 LYS 51 OK 17 76 - 22 - 8858=6, 8858/1.8=4...(5) QG2 VAL 78 - HG2 LYS 51 OK 17 76 - 22 - 8858=6, 8858/1.8=4...(5) HD3 LYS 51 - QD2 LEU 20 OK 15 67 - 22 - 3.9/1681=2, 1714=2...(9) HD2 LYS 51 - QD2 LEU 20 OK 15 67 - 22 - 3.9/1681=2, 1714=2...(9) HG2 LYS 37 - QD2 LEU 20 OK 13 40 - 33 - ~423=5, 1221/3.1=4...(15) HB3 LYS 51 - QD2 LEU 20 OK 13 45 - 28 - 1681=3, 1679/2.1=3...(12) HG2 LYS 37 - HG3 LYS 51 poor 8 71 - 11 - HG2 LYS 37 - HG2 LYS 51 poor 8 71 - 11 - QG2 THR 30 - HG3 LYS 51 lone 6 78 - 8 - 3.2/7649=1 QG2 THR 30 - HG2 LYS 51 lone 6 78 - 8 - 3.2/7649=1 QG2 VAL 78 - QD2 LEU 20 poor 5 43 - 12 - 8858=4, ~7440=1, 8860/1329=1 QG2 THR 30 - QD2 LEU 20 lone 1 45 - 2 - Peak 1706 from cnoeabs.peaks (1.30, 0.76, 24.64 ppm; 3.14 A): 6 out of 18 assignments used, quality = 1.00: * HD3 LYS 51 + HG3 LYS 51 OK 100 100 - 100 - 3.0=100 HD2 LYS 51 + HG3 LYS 51 OK 100 100 - 100 - 3.0=100 HD3 LYS 51 + HG2 LYS 51 OK 100 100 - 100 - 3.0=100 HD2 LYS 51 + HG2 LYS 51 OK 100 100 - 100 - 3.0=100 HB3 LYS 51 + HG3 LYS 51 OK 76 76 - 100 - 3.0=100 HB3 LYS 51 + HG2 LYS 51 OK 76 76 - 100 - 3.0=100 QG2 VAL 78 - HG3 LYS 51 OK 18 78 - 23 - 8858=6, 8858/1.8=4...(5) QG2 VAL 78 - HG2 LYS 51 OK 18 78 - 23 - 8858=6, 8858/1.8=4...(5) HD3 LYS 51 - QD2 LEU 20 OK 15 67 - 22 - 3.9/1681=2, 1714=2...(9) HD2 LYS 51 - QD2 LEU 20 OK 15 67 - 22 - 3.9/1681=2, 1714=2...(9) HG2 LYS 37 - QD2 LEU 20 OK 14 42 - 34 - ~423=5, 1221/3.1=4...(15) HB3 LYS 51 - QD2 LEU 20 OK 12 43 - 28 - 1681=3, 1679/2.1=3...(12) HG2 LYS 37 - HG3 LYS 51 poor 9 73 - 12 - HG2 LYS 37 - HG2 LYS 51 poor 9 73 - 11 - QG2 THR 30 - HG3 LYS 51 lone 6 81 - 8 - 3.2/7649=1 QG2 THR 30 - HG2 LYS 51 lone 6 81 - 8 - 3.2/7649=1 QG2 VAL 78 - QD2 LEU 20 poor 6 45 - 12 - 8858=4, ~7440=1, 8860/1329=1 QG2 THR 30 - QD2 LEU 20 lone 1 47 - 2 - Peak 1707 from cnoeabs.peaks (2.71, 0.76, 24.64 ppm; 3.76 A): 4 out of 12 assignments used, quality = 1.00: * HE2 LYS 51 + HG3 LYS 51 OK 100 100 - 100 - 3.7=100 HE3 LYS 51 + HG3 LYS 51 OK 100 100 - 100 - 3.7=100 HE2 LYS 51 + HG2 LYS 51 OK 100 100 - 100 - 3.7=100 HE3 LYS 51 + HG2 LYS 51 OK 100 100 - 100 - 3.7=100 HE2 LYS 51 - QD2 LEU 20 OK 12 67 - 17 - 4.9/1681=2, 1747=1...(8) HE3 LYS 51 - QD2 LEU 20 OK 12 67 - 17 - 4.9/1681=2, 1747=1...(8) HG3 MET 82 - HG3 LYS 51 lone 7 99 - 7 - 8014/8022=1 HG3 MET 82 - HG2 LYS 51 lone 7 99 - 7 - 8014/8022=1 HG3 MET 82 - QD2 LEU 20 lone 3 64 - 5 - HB3 ASP 85 - HG3 LYS 51 lone 1 96 - 1 - HB3 ASP 85 - HG2 LYS 51 lone 1 96 - 1 - HB3 ASP 85 - QD2 LEU 20 lone 0 60 - 1 - Peak 1708 from cnoeabs.peaks (2.71, 0.76, 24.64 ppm; 3.76 A): 4 out of 12 assignments used, quality = 1.00: * HE3 LYS 51 + HG3 LYS 51 OK 100 100 - 100 - 3.7=100 HE3 LYS 51 + HG2 LYS 51 OK 100 100 - 100 - 3.7=100 HE2 LYS 51 + HG3 LYS 51 OK 100 100 - 100 - 3.7=100 HE2 LYS 51 + HG2 LYS 51 OK 100 100 - 100 - 3.7=100 HE3 LYS 51 - QD2 LEU 20 OK 12 67 - 17 - 4.9/1681=2, 1747=1...(8) HE2 LYS 51 - QD2 LEU 20 OK 12 67 - 17 - 4.9/1681=2, 1747=1...(8) HG3 MET 82 - HG3 LYS 51 lone 7 99 - 7 - 8014/8022=1 HG3 MET 82 - HG2 LYS 51 lone 7 99 - 7 - 8014/8022=1 HG3 MET 82 - QD2 LEU 20 lone 3 64 - 5 - HB3 ASP 85 - HG3 LYS 51 lone 1 97 - 1 - HB3 ASP 85 - HG2 LYS 51 lone 1 97 - 1 - HB3 ASP 85 - QD2 LEU 20 lone 1 61 - 1 - Peak 1709 from cnoeabs.peaks (8.20, 0.76, 24.64 ppm; 5.06 A): 5 out of 21 assignments used, quality = 1.00: * H GLY 52 + HG3 LYS 51 OK 82 100 - 82 - 6668/3.0=25, 6665/5.0=23...(15) H GLY 52 + HG2 LYS 51 OK 82 100 - 82 - 6668/3.0=25, 6665/5.0=23...(15) H LEU 20 + HG3 LYS 51 OK 61 92 - 66 - 3.0/380=7, 6169=7...(21) H LEU 20 + HG2 LYS 51 OK 61 92 - 66 - 3.0/380=7, 6169/1.8=7...(21) H LEU 20 + QD2 LEU 20 OK 56 56 - 100 - 4.7=100 H GLY 52 - QD2 LEU 20 OK 43 67 - 65 - 6669=10, 420/2.1=9...(18) H VAL 53 - HG3 LYS 51 OK 37 63 - 59 - 6683/4.0=17, 4.0/8233=8...(14) H VAL 53 - HG2 LYS 51 OK 37 63 - 58 - 6683/4.0=17, 4.0/8233=8...(14) HE22 GLN 71 - HG3 LYS 51 OK 32 83 - 39 - ~8710=8, 1687/3.0=4...(12) HE22 GLN 71 - HG2 LYS 51 OK 32 83 - 39 - ~8710=8, 1687/3.0=4...(12) H THR 30 - HG3 LYS 51 OK 26 90 - 29 - ~1676=3, 1687/3.0=3...(10) H THR 30 - HG2 LYS 51 OK 26 90 - 29 - ~1676=3, 1687/3.0=3...(10) H ARG 66 - QD2 LEU 20 OK 22 63 - 35 - 420/2.1=7, 396/3.1=6...(8) H ARG 66 - HG3 LYS 51 OK 17 98 - 17 - 1687/3.0=2, 1660/4.0=2...(4) H ARG 66 - HG2 LYS 51 OK 17 98 - 17 - 1687/3.0=2, 1660/4.0=2...(4) H LYS 84 - QD2 LEU 20 OK 14 67 - 21 - 420/2.1=4, 396/3.1=3...(6) H LYS 84 - HG3 LYS 51 OK 12 100 - 12 - 1687/3.0=1, 6658/5.0=1...(4) H LYS 84 - HG2 LYS 51 OK 12 100 - 12 - 1687/3.0=1, 6658/5.0=1...(4) H VAL 53 - QD2 LEU 20 OK 12 35 - 34 - 4.0/8233=7, 4.6/6669=6...(9) HE22 GLN 71 - QD2 LEU 20 poor 9 48 - 19 - ~7865=4, 8709/1329=2...(4) H THR 30 - QD2 LEU 20 poor 6 55 - 11 - 3.0/7649=1 Peak 1710 from cnoeabs.peaks (7.91, 1.30, 29.24 ppm; 5.72 A): 4 out of 4 assignments used, quality = 1.00: H LYS 51 + HD3 LYS 51 OK 98 100 - 98 - 6.2=79, 1677/3.9=31...(20) * H LYS 51 + HD2 LYS 51 OK 98 100 - 98 - 6.2=79, 1677/3.9=31...(20) H ILE 22 + HD2 LYS 51 OK 50 90 - 55 - 1677/3.9=13, 1650/5.3=10...(12) H ILE 22 + HD3 LYS 51 OK 50 90 - 55 - 1677/3.9=13, 1650/5.3=10...(12) Peak 1711 from cnoeabs.peaks (3.52, 1.30, 29.24 ppm; 5.17 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 51 + HD3 LYS 51 OK 99 100 - 99 - 5.3=93, 1657/1.8=15...(35) * HA LYS 51 + HD2 LYS 51 OK 99 100 - 99 - 5.3=93, 1657/1.8=15...(35) Peak 1712 from cnoeabs.peaks (1.64, 1.30, 29.24 ppm; 3.85 A): 2 out of 30 assignments used, quality = 1.00: HB2 LYS 51 + HD3 LYS 51 OK 99 100 - 99 - 3.9=98, 1668/1.8=10...(24) * HB2 LYS 51 + HD2 LYS 51 OK 99 100 - 99 - 3.9=98, 1668/1.8=9...(24) HG12 ILE 38 - HD3 LYS 51 OK 39 90 - 43 - 1679/3.9=3, ~1321=3...(25) HG12 ILE 38 - HD2 LYS 51 OK 39 90 - 43 - 1679/3.9=3, ~1321=3...(24) HG LEU 20 - HD3 LYS 51 OK 32 93 - 34 - 1679/3.9=3, ~425=2...(17) HG LEU 20 - HD2 LYS 51 OK 32 93 - 34 - 1679/3.9=3, ~425=2...(17) HG12 ILE 22 - HD2 LYS 51 OK 20 71 - 29 - ~574=3, 1679/3.9=3...(15) HG12 ILE 22 - HD3 LYS 51 OK 20 71 - 29 - ~574=3, 1679/3.9=3...(15) HB3 MET 76 - HD3 LYS 51 OK 17 99 - 17 - 1666/5.3=3, 1679/3.9=2...(7) HB3 MET 76 - HD2 LYS 51 OK 17 99 - 17 - 1666/5.3=3, 1679/3.9=2...(7) HD3 LYS 37 - HD3 LYS 51 OK 13 73 - 17 - HD3 LYS 37 - HD2 LYS 51 OK 13 73 - 17 - HB3 LYS 37 - HD3 LYS 51 OK 11 60 - 19 - 1666/5.3=1, 4.1/6488=1...(4) HB3 LYS 37 - HD2 LYS 51 OK 11 60 - 18 - 1666/5.3=1, 4.1/6488=1...(5) HD3 LYS 21 - HD3 LYS 51 lone 8 99 - 9 - HD2 LYS 21 - HD3 LYS 51 lone 8 99 - 9 - HD2 LYS 21 - HD2 LYS 51 lone 8 99 - 9 - HD3 LYS 21 - HD2 LYS 51 lone 8 99 - 9 - HG3 ARG 66 - HD3 LYS 51 lone 6 99 - 6 - HG3 ARG 66 - HD2 LYS 51 lone 6 99 - 6 - HG2 ARG 66 - HD3 LYS 51 lone 6 99 - 6 - HG2 ARG 66 - HD2 LYS 51 lone 6 99 - 6 - HG LEU 62 - HD3 LYS 51 lone 4 100 - 4 - HG LEU 62 - HD2 LYS 51 lone 4 100 - 4 - HG3 ARG 31 - HD3 LYS 51 lone 2 92 - 3 - HG3 ARG 31 - HD2 LYS 51 lone 2 92 - 3 - HD3 LYS 84 - HD3 LYS 51 lone 2 65 - 3 - HD3 LYS 84 - HD2 LYS 51 lone 2 65 - 3 - HD2 LYS 84 - HD3 LYS 51 lone 2 63 - 3 - HD2 LYS 84 - HD2 LYS 51 lone 2 63 - 3 - Peak 1713 from cnoeabs.peaks (1.32, 1.30, 29.24 ppm; diagonal): 2 out of 2 assignments used, quality = 0.95: HD2 LYS 51 + HD2 LYS 51 OK 78 78 - 100 HD3 LYS 51 + HD3 LYS 51 OK 76 76 - 100 Reference assignment not found: HB3 LYS 51 - HD2 LYS 51 Peak 1714 from cnoeabs.peaks (0.76, 1.30, 29.24 ppm; 3.30 A): 4 out of 12 assignments used, quality = 1.00: * HG2 LYS 51 + HD2 LYS 51 OK 100 100 - 100 - 3.0=100 HG2 LYS 51 + HD3 LYS 51 OK 100 100 - 100 - 3.0=100 HG3 LYS 51 + HD2 LYS 51 OK 100 100 - 100 - 3.0=100 HG3 LYS 51 + HD3 LYS 51 OK 100 100 - 100 - 3.0=100 QG2 ILE 38 - HD3 LYS 51 OK 37 100 - 37 - 7882=5, 7882/1.8=4...(18) QG2 ILE 38 - HD2 LYS 51 OK 37 100 - 37 - 7882/1.8=5, 7882=4...(18) QD2 LEU 20 - HD3 LYS 51 OK 24 100 - 24 - 1681/3.9=2, ~425=2...(9) QD2 LEU 20 - HD2 LYS 51 OK 24 100 - 24 - 1681/3.9=2, ~425=2...(9) QD1 ILE 22 - HD3 LYS 51 OK 23 99 - 23 - 576/6.2=2, 1682/3.9=2...(10) QD1 ILE 22 - HD2 LYS 51 OK 23 99 - 23 - 576/6.2=2, 1682/3.9=2...(10) QD1 LEU 17 - HD3 LYS 51 lone 3 63 - 5 - QD1 LEU 17 - HD2 LYS 51 lone 3 63 - 5 - Peak 1715 from cnoeabs.peaks (0.76, 1.30, 29.24 ppm; 3.30 A): 4 out of 12 assignments used, quality = 1.00: * HG3 LYS 51 + HD2 LYS 51 OK 100 100 - 100 - 3.0=100 HG2 LYS 51 + HD2 LYS 51 OK 100 100 - 100 - 3.0=100 HG3 LYS 51 + HD3 LYS 51 OK 100 100 - 100 - 3.0=100 HG2 LYS 51 + HD3 LYS 51 OK 100 100 - 100 - 3.0=100 QG2 ILE 38 - HD3 LYS 51 OK 37 100 - 37 - 7882=5, 7882/1.8=4...(18) QG2 ILE 38 - HD2 LYS 51 OK 37 100 - 37 - 7882/1.8=5, 7882=4...(18) QD2 LEU 20 - HD3 LYS 51 OK 24 100 - 24 - 1681/3.9=2, ~425=2...(9) QD2 LEU 20 - HD2 LYS 51 OK 24 100 - 24 - 1681/3.9=2, ~425=2...(9) QD1 ILE 22 - HD3 LYS 51 OK 23 100 - 23 - 576/6.2=2, 1682/3.9=2...(10) QD1 ILE 22 - HD2 LYS 51 OK 23 100 - 23 - 576/6.2=2, 1682/3.9=2...(10) QD1 LEU 17 - HD3 LYS 51 lone 3 65 - 5 - QD1 LEU 17 - HD2 LYS 51 lone 3 65 - 5 - Peak 1716 from cnoeabs.peaks (1.30, 1.30, 29.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 51 + HD2 LYS 51 OK 100 100 - 100 HD3 LYS 51 + HD3 LYS 51 OK 100 100 - 100 Peak 1717 from cnoeabs.peaks (1.30, 1.30, 29.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 51 + HD3 LYS 51 OK 100 100 - 100 HD2 LYS 51 + HD2 LYS 51 OK 100 100 - 100 Reference assignment not found: HD3 LYS 51 - HD2 LYS 51 Peak 1718 from cnoeabs.peaks (2.71, 1.30, 29.24 ppm; 3.32 A): 4 out of 8 assignments used, quality = 1.00: * HE2 LYS 51 + HD2 LYS 51 OK 100 100 - 100 - 3.0=100 HE3 LYS 51 + HD2 LYS 51 OK 100 100 - 100 - 3.0=100 HE2 LYS 51 + HD3 LYS 51 OK 100 100 - 100 - 3.0=100 HE3 LYS 51 + HD3 LYS 51 OK 100 100 - 100 - 3.0=100 HG3 MET 82 - HD3 LYS 51 lone 7 99 - 7 - ~2780=1, ~2772=1 HG3 MET 82 - HD2 LYS 51 lone 7 99 - 7 - ~2780=1, ~2772=1 HB3 ASP 85 - HD2 LYS 51 lone 1 96 - 1 - HB3 ASP 85 - HD3 LYS 51 lone 1 96 - 1 - Peak 1719 from cnoeabs.peaks (2.71, 1.30, 29.24 ppm; 3.32 A): 4 out of 8 assignments used, quality = 1.00: * HE3 LYS 51 + HD2 LYS 51 OK 100 100 - 100 - 3.0=100 HE3 LYS 51 + HD3 LYS 51 OK 100 100 - 100 - 3.0=100 HE2 LYS 51 + HD2 LYS 51 OK 100 100 - 100 - 3.0=100 HE2 LYS 51 + HD3 LYS 51 OK 100 100 - 100 - 3.0=100 HG3 MET 82 - HD3 LYS 51 lone 7 99 - 7 - ~2780=1, ~2772=1 HG3 MET 82 - HD2 LYS 51 lone 7 99 - 7 - ~2780=1, ~2772=1 HB3 ASP 85 - HD2 LYS 51 lone 1 97 - 1 - HB3 ASP 85 - HD3 LYS 51 lone 1 97 - 1 - Peak 1720 from cnoeabs.peaks (8.20, 1.30, 29.24 ppm; 6.50 A): 4 out of 14 assignments used, quality = 1.00: H GLY 52 + HD3 LYS 51 OK 87 100 - 87 - 6668/3.9=27, 6665/6.2=27...(12) * H GLY 52 + HD2 LYS 51 OK 87 100 - 87 - 6668/3.9=27, 6665/6.2=27...(12) H LEU 20 + HD2 LYS 51 OK 54 92 - 59 - 4.1/7403=13, 4.6/8180=8...(12) H LEU 20 + HD3 LYS 51 OK 54 92 - 59 - 4.1/7403=12, 4.6/8180=8...(12) HE22 GLN 71 - HD3 LYS 51 OK 42 83 - 50 - ~8710=10, 1.7/8710=10...(15) HE22 GLN 71 - HD2 LYS 51 OK 41 83 - 50 - 1.7/8710=10, ~8710=10...(14) H VAL 53 - HD3 LYS 51 OK 35 63 - 56 - 6683/5.3=22, 4.6/6672=10...(10) H VAL 53 - HD2 LYS 51 OK 35 63 - 56 - 6683/5.3=22, 4.6/6672=10...(10) H THR 30 - HD3 LYS 51 OK 29 90 - 31 - 1687/3.9=4, 6658/6.2=3...(12) H THR 30 - HD2 LYS 51 OK 28 90 - 31 - 1687/3.9=4, 6658/6.2=3...(11) H ARG 66 - HD2 LYS 51 OK 17 98 - 17 - 1687/3.9=3, 1660/5.3=2...(6) H ARG 66 - HD3 LYS 51 OK 17 98 - 17 - 1687/3.9=3, 1660/5.3=2...(6) H LYS 84 - HD3 LYS 51 OK 13 100 - 13 - 1687/3.9=2, 6658/6.2=2...(4) H LYS 84 - HD2 LYS 51 OK 13 100 - 13 - 1687/3.9=2, 6658/6.2=2...(4) Peak 1721 from cnoeabs.peaks (7.91, 1.30, 29.24 ppm; 5.64 A): 4 out of 4 assignments used, quality = 1.00: * H LYS 51 + HD3 LYS 51 OK 98 100 - 98 - 6.2=75, 1677/3.9=31...(20) H LYS 51 + HD2 LYS 51 OK 98 100 - 98 - 6.2=75, 1677/3.9=31...(20) H ILE 22 + HD3 LYS 51 OK 49 90 - 55 - 1677/3.9=13, 1665/3.9=10...(12) H ILE 22 + HD2 LYS 51 OK 49 90 - 55 - 1677/3.9=13, 1665/3.9=10...(12) Peak 1722 from cnoeabs.peaks (3.52, 1.30, 29.24 ppm; 5.22 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 51 + HD3 LYS 51 OK 100 100 - 100 - 5.3=96, 1657/1.8=15...(35) HA LYS 51 + HD2 LYS 51 OK 100 100 - 100 - 5.3=96, 1657/1.8=15...(35) Peak 1723 from cnoeabs.peaks (1.64, 1.30, 29.24 ppm; 3.73 A): 2 out of 30 assignments used, quality = 1.00: * HB2 LYS 51 + HD3 LYS 51 OK 96 100 - 96 - 3.9=89, 1668/1.8=10...(24) HB2 LYS 51 + HD2 LYS 51 OK 96 100 - 96 - 3.9=89, 1668/1.8=9...(24) HG12 ILE 38 - HD3 LYS 51 OK 37 90 - 41 - 3.1/7882=3, 1679/3.9=3...(24) HG12 ILE 38 - HD2 LYS 51 OK 37 90 - 41 - 1679/3.9=3, 3.1/7882=3...(24) HG LEU 20 - HD3 LYS 51 OK 30 93 - 32 - 1679/3.9=3, 409/3.0=2...(17) HG LEU 20 - HD2 LYS 51 OK 30 93 - 32 - 1679/3.9=3, 409/3.0=2...(17) HG12 ILE 22 - HD3 LYS 51 OK 19 71 - 27 - ~574=3, 1679/3.9=2...(12) HG12 ILE 22 - HD2 LYS 51 OK 19 71 - 27 - ~574=3, 1679/3.9=2...(14) HB3 MET 76 - HD3 LYS 51 OK 16 99 - 16 - 1666/5.3=3, 1679/3.9=2...(7) HB3 MET 76 - HD2 LYS 51 OK 16 99 - 16 - 1666/5.3=3, 1679/3.9=2...(7) HD3 LYS 37 - HD3 LYS 51 OK 12 73 - 17 - HD3 LYS 37 - HD2 LYS 51 OK 12 73 - 16 - HB3 LYS 37 - HD3 LYS 51 OK 11 60 - 18 - 1666/5.3=1, 4.1/6488=1...(4) HB3 LYS 37 - HD2 LYS 51 OK 11 60 - 18 - 1666/5.3=1, 4.1/6488=1...(4) HD3 LYS 21 - HD3 LYS 51 lone 8 99 - 8 - HD2 LYS 21 - HD3 LYS 51 lone 8 99 - 8 - HD2 LYS 21 - HD2 LYS 51 lone 8 99 - 8 - HD3 LYS 21 - HD2 LYS 51 lone 8 99 - 8 - HG3 ARG 66 - HD3 LYS 51 lone 6 99 - 6 - HG3 ARG 66 - HD2 LYS 51 lone 6 99 - 6 - HG2 ARG 66 - HD3 LYS 51 lone 6 99 - 6 - HG2 ARG 66 - HD2 LYS 51 lone 6 99 - 6 - HG LEU 62 - HD3 LYS 51 lone 4 100 - 4 - HG LEU 62 - HD2 LYS 51 lone 4 100 - 4 - HG3 ARG 31 - HD3 LYS 51 lone 2 92 - 2 - HG3 ARG 31 - HD2 LYS 51 lone 2 92 - 2 - HD3 LYS 84 - HD3 LYS 51 lone 2 65 - 3 - HD3 LYS 84 - HD2 LYS 51 lone 2 65 - 3 - HD2 LYS 84 - HD3 LYS 51 lone 2 63 - 3 - HD2 LYS 84 - HD2 LYS 51 lone 2 63 - 3 - Peak 1724 from cnoeabs.peaks (1.32, 1.30, 29.24 ppm; diagonal): 2 out of 2 assignments used, quality = 0.95: HD2 LYS 51 + HD2 LYS 51 OK 78 78 - 100 HD3 LYS 51 + HD3 LYS 51 OK 76 76 - 100 Reference assignment not found: HB3 LYS 51 - HD3 LYS 51 Peak 1725 from cnoeabs.peaks (0.76, 1.30, 29.24 ppm; 3.31 A): 4 out of 12 assignments used, quality = 1.00: * HG2 LYS 51 + HD3 LYS 51 OK 100 100 - 100 - 3.0=100 HG2 LYS 51 + HD2 LYS 51 OK 100 100 - 100 - 3.0=100 HG3 LYS 51 + HD3 LYS 51 OK 100 100 - 100 - 3.0=100 HG3 LYS 51 + HD2 LYS 51 OK 100 100 - 100 - 3.0=100 QG2 ILE 38 - HD3 LYS 51 OK 37 100 - 38 - 7882=5, 7882/1.8=4...(18) QG2 ILE 38 - HD2 LYS 51 OK 37 100 - 37 - 7882/1.8=5, 7882=5...(18) QD2 LEU 20 - HD3 LYS 51 OK 24 100 - 24 - 1681/3.9=2, ~425=2...(9) QD2 LEU 20 - HD2 LYS 51 OK 24 100 - 24 - 1681/3.9=2, ~425=2...(9) QD1 ILE 22 - HD3 LYS 51 OK 23 99 - 23 - 576/6.2=2, 1682/3.9=2...(10) QD1 ILE 22 - HD2 LYS 51 OK 23 99 - 23 - 576/6.2=2, 1682/3.9=2...(10) QD1 LEU 17 - HD3 LYS 51 lone 3 63 - 5 - QD1 LEU 17 - HD2 LYS 51 lone 3 63 - 5 - Peak 1726 from cnoeabs.peaks (0.76, 1.30, 29.24 ppm; 3.31 A): 4 out of 12 assignments used, quality = 1.00: * HG3 LYS 51 + HD3 LYS 51 OK 100 100 - 100 - 3.0=100 HG2 LYS 51 + HD3 LYS 51 OK 100 100 - 100 - 3.0=100 HG3 LYS 51 + HD2 LYS 51 OK 100 100 - 100 - 3.0=100 HG2 LYS 51 + HD2 LYS 51 OK 100 100 - 100 - 3.0=100 QG2 ILE 38 - HD3 LYS 51 OK 37 100 - 38 - 7882=5, 7882/1.8=4...(18) QG2 ILE 38 - HD2 LYS 51 OK 37 100 - 37 - 7882/1.8=5, 7882=5...(18) QD2 LEU 20 - HD3 LYS 51 OK 24 100 - 24 - 1681/3.9=2, ~425=2...(9) QD2 LEU 20 - HD2 LYS 51 OK 24 100 - 24 - 1681/3.9=2, ~425=2...(9) QD1 ILE 22 - HD3 LYS 51 OK 23 100 - 23 - 576/6.2=2, 1682/3.9=2...(10) QD1 ILE 22 - HD2 LYS 51 OK 23 100 - 23 - 576/6.2=2, 1682/3.9=2...(10) QD1 LEU 17 - HD3 LYS 51 lone 3 65 - 5 - QD1 LEU 17 - HD2 LYS 51 lone 3 65 - 5 - Peak 1727 from cnoeabs.peaks (1.30, 1.30, 29.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 51 + HD3 LYS 51 OK 100 100 - 100 HD2 LYS 51 + HD2 LYS 51 OK 100 100 - 100 Reference assignment not found: HD2 LYS 51 - HD3 LYS 51 Peak 1728 from cnoeabs.peaks (1.30, 1.30, 29.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 51 + HD3 LYS 51 OK 100 100 - 100 HD2 LYS 51 + HD2 LYS 51 OK 100 100 - 100 Peak 1729 from cnoeabs.peaks (2.71, 1.30, 29.24 ppm; 3.33 A): 4 out of 8 assignments used, quality = 1.00: * HE2 LYS 51 + HD3 LYS 51 OK 100 100 - 100 - 3.0=100 HE3 LYS 51 + HD3 LYS 51 OK 100 100 - 100 - 3.0=100 HE2 LYS 51 + HD2 LYS 51 OK 100 100 - 100 - 3.0=100 HE3 LYS 51 + HD2 LYS 51 OK 100 100 - 100 - 3.0=100 HG3 MET 82 - HD3 LYS 51 lone 7 99 - 8 - ~2780=1, ~2772=1 HG3 MET 82 - HD2 LYS 51 lone 7 99 - 7 - ~2780=1, ~2772=1 HB3 ASP 85 - HD3 LYS 51 lone 1 96 - 1 - HB3 ASP 85 - HD2 LYS 51 lone 1 96 - 1 - Peak 1730 from cnoeabs.peaks (2.71, 1.30, 29.24 ppm; 3.33 A): 4 out of 8 assignments used, quality = 1.00: * HE3 LYS 51 + HD3 LYS 51 OK 100 100 - 100 - 3.0=100 HE3 LYS 51 + HD2 LYS 51 OK 100 100 - 100 - 3.0=100 HE2 LYS 51 + HD3 LYS 51 OK 100 100 - 100 - 3.0=100 HE2 LYS 51 + HD2 LYS 51 OK 100 100 - 100 - 3.0=100 HG3 MET 82 - HD3 LYS 51 lone 8 99 - 8 - ~2780=1, ~2772=1 HG3 MET 82 - HD2 LYS 51 lone 7 99 - 7 - ~2780=1, ~2772=1 HB3 ASP 85 - HD3 LYS 51 lone 1 97 - 1 - HB3 ASP 85 - HD2 LYS 51 lone 1 97 - 1 - Peak 1732 from cnoeabs.peaks (7.91, 2.71, 41.80 ppm; 5.66 A): 4 out of 4 assignments used, quality = 1.00: * H LYS 51 + HE2 LYS 51 OK 91 100 - 91 - 7.4=45, 1677/4.9=26...(16) H LYS 51 + HE3 LYS 51 OK 91 100 - 91 - 7.4=45, 1677/4.9=26...(16) H ILE 22 + HE2 LYS 51 OK 45 90 - 50 - 1677/4.9=11, 1650/5.7=9...(12) H ILE 22 + HE3 LYS 51 OK 45 90 - 50 - 1677/4.9=11, 1650/5.7=9...(12) Peak 1734 from cnoeabs.peaks (1.64, 2.71, 41.80 ppm; 4.68 A): 2 out of 30 assignments used, quality = 1.00: * HB2 LYS 51 + HE2 LYS 51 OK 97 100 - 97 - 4.9=87, 1668/3.0=10...(23) HB2 LYS 51 + HE3 LYS 51 OK 97 100 - 97 - 4.9=87, 1668/3.0=10...(23) HG12 ILE 38 - HE2 LYS 51 OK 37 90 - 41 - 1.8/8188=5, ~8188=4...(21) HG12 ILE 38 - HE3 LYS 51 OK 37 90 - 41 - 1.8/8188=5, ~8188=4...(21) HG LEU 20 - HE2 LYS 51 OK 30 93 - 32 - 1679/4.9=3, 409/3.7=3...(16) HG LEU 20 - HE3 LYS 51 OK 30 93 - 32 - 1679/4.9=3, 409/3.7=3...(16) HG12 ILE 22 - HE2 LYS 51 OK 23 71 - 32 - 1.8/8188=4, 4.6/1732=3...(19) HG12 ILE 22 - HE3 LYS 51 OK 23 71 - 32 - 1.8/8188=4, 4.6/1743=3...(19) HB3 MET 76 - HE2 LYS 51 OK 16 99 - 16 - 1666/5.7=4, 1679/4.9=3...(7) HB3 MET 76 - HE3 LYS 51 OK 16 99 - 16 - 1666/5.7=4, 1679/4.9=3...(7) HD3 LYS 37 - HE2 LYS 51 poor 9 73 - 11 - HD3 LYS 37 - HE3 LYS 51 poor 9 73 - 11 - HD2 LYS 21 - HE2 LYS 51 lone 8 99 - 8 - HD3 LYS 21 - HE2 LYS 51 lone 8 99 - 8 - HD2 LYS 21 - HE3 LYS 51 lone 8 99 - 8 - HD3 LYS 21 - HE3 LYS 51 lone 8 99 - 8 - HB3 LYS 37 - HE2 LYS 51 poor 7 60 - 12 - 1666/5.7=2, ~1184=1 HB3 LYS 37 - HE3 LYS 51 poor 7 60 - 12 - 1666/5.7=2, ~1184=1 HG3 ARG 66 - HE2 LYS 51 lone 7 99 - 6 - HG3 ARG 66 - HE3 LYS 51 lone 7 99 - 6 - HG2 ARG 66 - HE2 LYS 51 lone 6 99 - 6 - HG2 ARG 66 - HE3 LYS 51 lone 6 99 - 6 - HG LEU 62 - HE3 LYS 51 lone 5 100 - 4 - HG LEU 62 - HE2 LYS 51 lone 5 100 - 4 - HG3 ARG 31 - HE2 LYS 51 lone 3 92 - 3 - HG3 ARG 31 - HE3 LYS 51 lone 3 92 - 3 - HD3 LYS 84 - HE2 LYS 51 lone 2 65 - 3 - HD3 LYS 84 - HE3 LYS 51 lone 2 65 - 3 - HD2 LYS 84 - HE2 LYS 51 lone 2 63 - 3 - HD2 LYS 84 - HE3 LYS 51 lone 2 63 - 3 - Peak 1735 from cnoeabs.peaks (1.32, 2.71, 41.80 ppm; 3.03 A): 6 out of 6 assignments used, quality = 1.00: HD2 LYS 51 + HE2 LYS 51 OK 78 78 - 100 - 3.0=100 HD2 LYS 51 + HE3 LYS 51 OK 78 78 - 100 - 3.0=100 HD3 LYS 51 + HE2 LYS 51 OK 76 76 - 100 - 3.0=100 HD3 LYS 51 + HE3 LYS 51 OK 76 76 - 100 - 3.0=100 * HB3 LYS 51 + HE2 LYS 51 OK 55 100 - 55 - 4.9=24, 3.0/1736=4...(22) HB3 LYS 51 + HE3 LYS 51 OK 55 100 - 55 - 4.9=24, 3.0/1736=4...(22) Peak 1736 from cnoeabs.peaks (0.76, 2.71, 41.80 ppm; 3.27 A): 4 out of 12 assignments used, quality = 1.00: * HG2 LYS 51 + HE2 LYS 51 OK 81 100 - 81 - 3.7=67, 3.0/1739=6...(20) HG3 LYS 51 + HE2 LYS 51 OK 81 100 - 81 - 3.7=67, 3.0/1739=6...(20) HG2 LYS 51 + HE3 LYS 51 OK 81 100 - 81 - 3.7=67, 3.0/1739=6...(20) HG3 LYS 51 + HE3 LYS 51 OK 81 100 - 81 - 3.7=67, 3.0/1739=6...(20) QG2 ILE 38 - HE3 LYS 51 OK 21 100 - 21 - 7882/3.0=3, 7882/3.0=3...(10) QG2 ILE 38 - HE2 LYS 51 OK 21 100 - 21 - 7882/3.0=3, 7882/3.0=3...(10) QD1 ILE 22 - HE2 LYS 51 OK 16 99 - 16 - 2.1/8188=2, 1682/4.9=2...(9) QD1 ILE 22 - HE3 LYS 51 OK 16 99 - 16 - 2.1/8188=2, 1682/4.9=2...(9) QD2 LEU 20 - HE3 LYS 51 OK 13 100 - 13 - 1681/4.9=1, 1725/3.0=1...(4) QD2 LEU 20 - HE2 LYS 51 OK 13 100 - 13 - 1681/4.9=1, 1725/3.0=1...(4) QD1 LEU 17 - HE2 LYS 51 lone 1 63 - 2 - QD1 LEU 17 - HE3 LYS 51 lone 1 63 - 2 - Peak 1737 from cnoeabs.peaks (0.76, 2.71, 41.80 ppm; 3.27 A): 4 out of 12 assignments used, quality = 1.00: * HG3 LYS 51 + HE2 LYS 51 OK 81 100 - 81 - 3.7=67, 3.0/1739=6...(20) HG3 LYS 51 + HE3 LYS 51 OK 81 100 - 81 - 3.7=67, 3.0/1739=6...(20) HG2 LYS 51 + HE2 LYS 51 OK 81 100 - 81 - 3.7=67, 3.0/1739=6...(20) HG2 LYS 51 + HE3 LYS 51 OK 81 100 - 81 - 3.7=67, 3.0/1739=6...(20) QG2 ILE 38 - HE3 LYS 51 OK 21 100 - 21 - 7882/3.0=3, 7882/3.0=3...(10) QG2 ILE 38 - HE2 LYS 51 OK 21 100 - 21 - 7882/3.0=3, 7882/3.0=3...(10) QD1 ILE 22 - HE2 LYS 51 OK 16 100 - 16 - 2.1/8188=2, 1682/4.9=2...(9) QD1 ILE 22 - HE3 LYS 51 OK 16 100 - 16 - 2.1/8188=2, 1682/4.9=2...(9) QD2 LEU 20 - HE3 LYS 51 OK 13 100 - 13 - 1681/4.9=1, 1725/3.0=1...(4) QD2 LEU 20 - HE2 LYS 51 OK 13 100 - 13 - 1681/4.9=1, 1725/3.0=1...(4) QD1 LEU 17 - HE2 LYS 51 lone 1 65 - 2 - QD1 LEU 17 - HE3 LYS 51 lone 1 65 - 2 - Peak 1738 from cnoeabs.peaks (1.30, 2.71, 41.80 ppm; 2.94 A): 4 out of 12 assignments used, quality = 1.00: * HD2 LYS 51 + HE2 LYS 51 OK 96 100 - 96 - 3.0=95, 3.0/1736=4...(10) HD2 LYS 51 + HE3 LYS 51 OK 96 100 - 96 - 3.0=95, 3.0/1736=4...(10) HD3 LYS 51 + HE2 LYS 51 OK 96 100 - 96 - 3.0=95, 3.0/1736=4...(10) HD3 LYS 51 + HE3 LYS 51 OK 96 100 - 96 - 3.0=95, 3.0/1736=4...(10) HB3 LYS 51 - HE2 LYS 51 OK 41 78 - 52 - 4.9=22, 3.0/1736=4...(22) HB3 LYS 51 - HE3 LYS 51 OK 41 78 - 52 - 4.9=22, 3.0/1736=4...(22) QG2 VAL 78 - HE2 LYS 51 OK 10 76 - 14 - 2.1/8846=3, ~8846=2...(4) QG2 VAL 78 - HE3 LYS 51 OK 10 76 - 14 - 2.1/8846=3, ~8846=2...(4) HG2 LYS 37 - HE2 LYS 51 lone 3 71 - 4 - HG2 LYS 37 - HE3 LYS 51 lone 3 71 - 4 - QG2 THR 30 - HE3 LYS 51 lone 2 78 - 2 - QG2 THR 30 - HE2 LYS 51 lone 2 78 - 2 - Peak 1739 from cnoeabs.peaks (1.30, 2.71, 41.80 ppm; 2.94 A): 4 out of 12 assignments used, quality = 1.00: * HD3 LYS 51 + HE2 LYS 51 OK 96 100 - 96 - 3.0=95, 3.0/1736=4...(10) HD2 LYS 51 + HE2 LYS 51 OK 96 100 - 96 - 3.0=95, 3.0/1736=4...(10) HD3 LYS 51 + HE3 LYS 51 OK 96 100 - 96 - 3.0=95, 3.0/1736=4...(10) HD2 LYS 51 + HE3 LYS 51 OK 96 100 - 96 - 3.0=95, 3.0/1736=4...(10) HB3 LYS 51 - HE2 LYS 51 OK 40 76 - 52 - 4.9=22, 3.0/1736=4...(22) HB3 LYS 51 - HE3 LYS 51 OK 39 76 - 52 - 4.9=22, 3.0/1736=4...(22) QG2 VAL 78 - HE2 LYS 51 OK 11 78 - 14 - 2.1/8846=3, ~8846=2...(4) QG2 VAL 78 - HE3 LYS 51 OK 11 78 - 14 - 2.1/8846=3, ~8846=2...(4) HG2 LYS 37 - HE2 LYS 51 lone 3 73 - 4 - HG2 LYS 37 - HE3 LYS 51 lone 3 73 - 4 - QG2 THR 30 - HE3 LYS 51 lone 2 81 - 2 - QG2 THR 30 - HE2 LYS 51 lone 2 81 - 2 - Peak 1740 from cnoeabs.peaks (2.71, 2.71, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 51 + HE2 LYS 51 OK 100 100 - 100 HE3 LYS 51 + HE3 LYS 51 OK 100 100 - 100 Peak 1741 from cnoeabs.peaks (2.71, 2.71, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 51 + HE3 LYS 51 OK 100 100 - 100 HE2 LYS 51 + HE2 LYS 51 OK 100 100 - 100 Reference assignment not found: HE3 LYS 51 - HE2 LYS 51 Peak 1743 from cnoeabs.peaks (7.91, 2.71, 41.80 ppm; 5.66 A): 4 out of 4 assignments used, quality = 1.00: * H LYS 51 + HE3 LYS 51 OK 91 100 - 91 - 7.4=45, 1677/4.9=26...(16) H LYS 51 + HE2 LYS 51 OK 91 100 - 91 - 7.4=45, 1677/4.9=26...(16) H ILE 22 + HE3 LYS 51 OK 45 90 - 50 - 1677/4.9=11, 1650/5.7=9...(12) H ILE 22 + HE2 LYS 51 OK 45 90 - 50 - 1677/4.9=11, 1650/5.7=9...(12) Peak 1745 from cnoeabs.peaks (1.64, 2.71, 41.80 ppm; 4.68 A): 2 out of 30 assignments used, quality = 1.00: * HB2 LYS 51 + HE3 LYS 51 OK 97 100 - 97 - 4.9=87, 1668/3.0=10...(23) HB2 LYS 51 + HE2 LYS 51 OK 97 100 - 97 - 4.9=87, 1668/3.0=10...(23) HG12 ILE 38 - HE3 LYS 51 OK 37 90 - 41 - 1.8/8188=5, ~8188=4...(21) HG12 ILE 38 - HE2 LYS 51 OK 37 90 - 41 - 1.8/8188=5, ~8188=4...(21) HG LEU 20 - HE3 LYS 51 OK 30 93 - 32 - 1679/4.9=3, 409/3.7=3...(16) HG LEU 20 - HE2 LYS 51 OK 30 93 - 32 - 1679/4.9=3, 409/3.7=3...(16) HG12 ILE 22 - HE3 LYS 51 OK 23 71 - 32 - 1.8/8188=4, 4.6/1743=3...(19) HG12 ILE 22 - HE2 LYS 51 OK 23 71 - 32 - 1.8/8188=4, 4.6/1732=3...(19) HB3 MET 76 - HE3 LYS 51 OK 16 99 - 16 - 1666/5.7=4, 1679/4.9=3...(7) HB3 MET 76 - HE2 LYS 51 OK 16 99 - 16 - 1666/5.7=4, 1679/4.9=3...(7) HD3 LYS 37 - HE3 LYS 51 poor 9 73 - 11 - HD3 LYS 37 - HE2 LYS 51 poor 9 73 - 11 - HD3 LYS 21 - HE3 LYS 51 lone 8 99 - 8 - HD2 LYS 21 - HE3 LYS 51 lone 8 99 - 8 - HD3 LYS 21 - HE2 LYS 51 lone 8 99 - 8 - HD2 LYS 21 - HE2 LYS 51 lone 8 99 - 8 - HB3 LYS 37 - HE3 LYS 51 poor 7 60 - 12 - 1666/5.7=2, ~1184=1 HB3 LYS 37 - HE2 LYS 51 poor 7 60 - 12 - 1666/5.7=2, ~1184=1 HG3 ARG 66 - HE3 LYS 51 lone 7 99 - 6 - HG3 ARG 66 - HE2 LYS 51 lone 7 99 - 6 - HG2 ARG 66 - HE3 LYS 51 lone 6 99 - 6 - HG2 ARG 66 - HE2 LYS 51 lone 6 99 - 6 - HG LEU 62 - HE3 LYS 51 lone 5 100 - 4 - HG LEU 62 - HE2 LYS 51 lone 5 100 - 4 - HG3 ARG 31 - HE3 LYS 51 lone 3 92 - 3 - HG3 ARG 31 - HE2 LYS 51 lone 3 92 - 3 - HD3 LYS 84 - HE3 LYS 51 lone 2 65 - 3 - HD3 LYS 84 - HE2 LYS 51 lone 2 65 - 3 - HD2 LYS 84 - HE3 LYS 51 lone 2 63 - 3 - HD2 LYS 84 - HE2 LYS 51 lone 2 63 - 3 - Peak 1746 from cnoeabs.peaks (1.32, 2.71, 41.80 ppm; 3.03 A): 6 out of 6 assignments used, quality = 1.00: HD2 LYS 51 + HE3 LYS 51 OK 78 78 - 100 - 3.0=100 HD2 LYS 51 + HE2 LYS 51 OK 78 78 - 100 - 3.0=100 HD3 LYS 51 + HE3 LYS 51 OK 76 76 - 100 - 3.0=100 HD3 LYS 51 + HE2 LYS 51 OK 76 76 - 100 - 3.0=100 * HB3 LYS 51 + HE3 LYS 51 OK 55 100 - 55 - 4.9=24, 3.0/1747=4...(22) HB3 LYS 51 + HE2 LYS 51 OK 55 100 - 55 - 4.9=24, 3.0/1736=4...(22) Peak 1747 from cnoeabs.peaks (0.76, 2.71, 41.80 ppm; 3.27 A): 4 out of 12 assignments used, quality = 1.00: * HG2 LYS 51 + HE3 LYS 51 OK 81 100 - 81 - 3.7=67, 3.0/1739=6...(20) HG3 LYS 51 + HE3 LYS 51 OK 81 100 - 81 - 3.7=67, 3.0/1739=6...(20) HG2 LYS 51 + HE2 LYS 51 OK 81 100 - 81 - 3.7=67, 3.0/1739=6...(20) HG3 LYS 51 + HE2 LYS 51 OK 81 100 - 81 - 3.7=67, 3.0/1739=6...(20) QG2 ILE 38 - HE3 LYS 51 OK 21 100 - 21 - 7882/3.0=3, 7882/3.0=3...(10) QG2 ILE 38 - HE2 LYS 51 OK 21 100 - 21 - 7882/3.0=3, 7882/3.0=3...(10) QD1 ILE 22 - HE3 LYS 51 OK 16 99 - 16 - 2.1/8188=2, 1682/4.9=2...(9) QD1 ILE 22 - HE2 LYS 51 OK 16 99 - 16 - 2.1/8188=2, 1682/4.9=2...(9) QD2 LEU 20 - HE3 LYS 51 OK 13 100 - 13 - 1681/4.9=1, 1725/3.0=1...(4) QD2 LEU 20 - HE2 LYS 51 OK 13 100 - 13 - 1681/4.9=1, 1725/3.0=1...(4) QD1 LEU 17 - HE3 LYS 51 lone 1 63 - 2 - QD1 LEU 17 - HE2 LYS 51 lone 1 63 - 2 - Peak 1748 from cnoeabs.peaks (0.76, 2.71, 41.80 ppm; 3.27 A): 4 out of 12 assignments used, quality = 1.00: * HG3 LYS 51 + HE3 LYS 51 OK 81 100 - 81 - 3.7=67, 3.0/1739=6...(20) HG3 LYS 51 + HE2 LYS 51 OK 81 100 - 81 - 3.7=67, 3.0/1739=6...(20) HG2 LYS 51 + HE3 LYS 51 OK 81 100 - 81 - 3.7=67, 3.0/1739=6...(20) HG2 LYS 51 + HE2 LYS 51 OK 81 100 - 81 - 3.7=67, 3.0/1739=6...(20) QG2 ILE 38 - HE3 LYS 51 OK 21 100 - 21 - 7882/3.0=3, 7882/3.0=3...(10) QG2 ILE 38 - HE2 LYS 51 OK 21 100 - 21 - 7882/3.0=3, 7882/3.0=3...(10) QD1 ILE 22 - HE3 LYS 51 OK 16 100 - 16 - 2.1/8188=2, 1682/4.9=2...(9) QD1 ILE 22 - HE2 LYS 51 OK 16 100 - 16 - 2.1/8188=2, 1682/4.9=2...(9) QD2 LEU 20 - HE3 LYS 51 OK 13 100 - 13 - 1681/4.9=1, 1725/3.0=1...(4) QD2 LEU 20 - HE2 LYS 51 OK 13 100 - 13 - 1681/4.9=1, 1725/3.0=1...(4) QD1 LEU 17 - HE3 LYS 51 lone 1 65 - 2 - QD1 LEU 17 - HE2 LYS 51 lone 1 65 - 2 - Peak 1749 from cnoeabs.peaks (1.30, 2.71, 41.80 ppm; 2.94 A): 4 out of 12 assignments used, quality = 1.00: * HD2 LYS 51 + HE3 LYS 51 OK 96 100 - 96 - 3.0=95, 3.0/1747=4...(10) HD2 LYS 51 + HE2 LYS 51 OK 96 100 - 96 - 3.0=95, 3.0/1736=4...(10) HD3 LYS 51 + HE3 LYS 51 OK 96 100 - 96 - 3.0=95, 3.0/1747=4...(10) HD3 LYS 51 + HE2 LYS 51 OK 96 100 - 96 - 3.0=95, 3.0/1736=4...(10) HB3 LYS 51 - HE3 LYS 51 OK 41 78 - 52 - 4.9=22, 3.0/1747=4...(22) HB3 LYS 51 - HE2 LYS 51 OK 41 78 - 52 - 4.9=22, 3.0/1736=4...(22) QG2 VAL 78 - HE3 LYS 51 OK 11 76 - 14 - 2.1/8846=3, ~8846=2...(4) QG2 VAL 78 - HE2 LYS 51 OK 10 76 - 14 - 2.1/8846=3, ~8846=2...(4) HG2 LYS 37 - HE3 LYS 51 lone 3 71 - 4 - HG2 LYS 37 - HE2 LYS 51 lone 3 71 - 4 - QG2 THR 30 - HE3 LYS 51 lone 2 78 - 2 - QG2 THR 30 - HE2 LYS 51 lone 2 78 - 2 - Peak 1750 from cnoeabs.peaks (1.30, 2.71, 41.80 ppm; 2.94 A): 4 out of 12 assignments used, quality = 1.00: * HD3 LYS 51 + HE3 LYS 51 OK 96 100 - 96 - 3.0=95, 3.0/1747=4...(10) HD2 LYS 51 + HE3 LYS 51 OK 96 100 - 96 - 3.0=95, 3.0/1747=4...(10) HD3 LYS 51 + HE2 LYS 51 OK 96 100 - 96 - 3.0=95, 3.0/1736=4...(10) HD2 LYS 51 + HE2 LYS 51 OK 96 100 - 96 - 3.0=95, 3.0/1736=4...(10) HB3 LYS 51 - HE3 LYS 51 OK 40 76 - 52 - 4.9=22, 3.0/1747=4...(22) HB3 LYS 51 - HE2 LYS 51 OK 39 76 - 52 - 4.9=22, 3.0/1736=4...(22) QG2 VAL 78 - HE3 LYS 51 OK 11 78 - 14 - 2.1/8846=3, ~8846=2...(4) QG2 VAL 78 - HE2 LYS 51 OK 11 78 - 14 - 2.1/8846=3, ~8846=2...(4) HG2 LYS 37 - HE3 LYS 51 lone 3 73 - 4 - HG2 LYS 37 - HE2 LYS 51 lone 3 73 - 4 - QG2 THR 30 - HE3 LYS 51 lone 2 81 - 2 - QG2 THR 30 - HE2 LYS 51 lone 2 81 - 2 - Peak 1751 from cnoeabs.peaks (2.71, 2.71, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 51 + HE3 LYS 51 OK 100 100 - 100 HE2 LYS 51 + HE2 LYS 51 OK 100 100 - 100 Reference assignment not found: HE2 LYS 51 - HE3 LYS 51 Peak 1752 from cnoeabs.peaks (2.71, 2.71, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 51 + HE3 LYS 51 OK 100 100 - 100 HE2 LYS 51 + HE2 LYS 51 OK 100 100 - 100 Peak 1754 from cnoeabs.peaks (8.20, 3.87, 46.61 ppm; 3.57 A): 2 out of 7 assignments used, quality = 1.00: * H GLY 52 + HA2 GLY 52 OK 100 100 - 100 - 3.0=100 H VAL 53 + HA2 GLY 52 OK 63 63 - 100 - 3.6=100 H LEU 20 - HA2 GLY 52 OK 20 92 - 22 - 6165=4, 4.0/397=2...(10) HE22 GLN 71 - HA2 GLY 52 poor 9 83 - 10 - 1760/1.8=2, ~8192=2, ~6977=1 H THR 30 - HA2 GLY 52 lone 5 90 - 6 - ~6661=2, 1760/1.8=1 H ARG 66 - HA2 GLY 52 lone 4 98 - 4 - H LYS 84 - HA2 GLY 52 lone 3 100 - 3 - Peak 1755 from cnoeabs.peaks (3.87, 3.87, 46.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 52 + HA2 GLY 52 OK 100 100 - 100 Peak 1756 from cnoeabs.peaks (3.81, 3.87, 46.61 ppm; 2.77 A): 2 out of 6 assignments used, quality = 1.00: * HA3 GLY 52 + HA2 GLY 52 OK 100 100 - 100 - 1.8=100 HA THR 55 + HA2 GLY 52 OK 45 97 - 47 - 3.0/1759=8, 3.0/1758=7...(18) HA GLN 71 - HA2 GLY 52 lone 6 83 - 7 - 6686/3.6=2, 6676/3.0=1 HB2 SER 86 - HA2 GLY 52 lone 4 93 - 4 - 3.0/1759=1 HB3 SER 86 - HA2 GLY 52 lone 4 92 - 4 - 3.0/1759=1 HA3 GLY 32 - HA2 GLY 52 lone 1 63 - 1 - Peak 1757 from cnoeabs.peaks (8.17, 3.87, 46.61 ppm; 3.89 A): 2 out of 7 assignments used, quality = 1.00: * H VAL 53 + HA2 GLY 52 OK 100 100 - 100 - 3.6=100 H GLY 52 + HA2 GLY 52 OK 63 63 - 100 - 3.0=100 HE22 GLN 71 - HA2 GLY 52 OK 15 99 - 15 - 1763/1.8=3, ~8192=2...(5) H SER 24 - HA2 GLY 52 OK 12 100 - 12 - 6239=4, 1763/1.8=2, 4.6/6221=1 H THR 30 - HA2 GLY 52 lone 8 96 - 8 - ~6661=2, 1763/1.8=2 H HIS 23 - HA2 GLY 52 lone 6 57 - 10 - 4.6/1758=3, 4.6/6239=2, 6221=1 H LYS 84 - HA2 GLY 52 lone 2 63 - 3 - Peak 1758 from cnoeabs.peaks (7.94, 3.87, 46.61 ppm; 4.96 A): 2 out of 2 assignments used, quality = 0.89: * H THR 55 + HA2 GLY 52 OK 86 100 - 86 - 1764/1.8=31, 3.9/1759=22...(13) H ILE 22 + HA2 GLY 52 OK 25 78 - 31 - 6199/3.0=8, 1764/1.8=8...(5) Peak 1759 from cnoeabs.peaks (4.20, 3.87, 46.61 ppm; 4.27 A): 3 out of 5 assignments used, quality = 0.82: * HB THR 55 + HA2 GLY 52 OK 76 100 - 76 - 1765/1.8=27, 1819=22...(11) HA ALA 77 + HA2 GLY 52 OK 16 98 - 17 - 1765/1.8=5, 2.1/8819=5 HA SER 86 + HA2 GLY 52 OK 11 92 - 11 - 1765/1.8=4, 3.0/1756=1 HA ARG 25 - HA2 GLY 52 lone 7 96 - 8 - 1765/1.8=2 HA PRO 43 - HA2 GLY 52 lone 4 65 - 6 - 1765/1.8=1, 2.3/1906=1 Peak 1760 from cnoeabs.peaks (8.20, 3.81, 46.61 ppm; 3.58 A): 2 out of 7 assignments used, quality = 1.00: * H GLY 52 + HA3 GLY 52 OK 100 100 - 100 - 3.0=100 H VAL 53 + HA3 GLY 52 OK 63 63 - 100 - 3.6=100 HE22 GLN 71 - HA3 GLY 52 OK 11 83 - 14 - ~8192=2, 1754/1.8=2...(7) H LEU 20 - HA3 GLY 52 OK 11 92 - 12 - 1754/1.8=4, 3.0/1761=3...(4) H THR 30 - HA3 GLY 52 lone 6 90 - 6 - ~6661=2 H LYS 84 - HA3 GLY 52 lone 3 100 - 3 - H ARG 66 - HA3 GLY 52 lone 3 98 - 3 - Peak 1761 from cnoeabs.peaks (3.87, 3.81, 46.61 ppm; 2.76 A): 1 out of 6 assignments used, quality = 1.00: * HA2 GLY 52 + HA3 GLY 52 OK 100 100 - 100 - 1.8=100 HA GLU 56 - HA3 GLY 52 OK 17 99 - 17 - 3.0/6726=3, 6685/3.6=3...(7) HA LEU 20 - HA3 GLY 52 OK 11 90 - 12 - 6675/3.0=3, ~397=1...(5) HA GLU 40 - HA3 GLY 52 lone 4 100 - 4 - HA VAL 67 - HA3 GLY 52 lone 2 85 - 3 - HA GLU 14 - HA3 GLY 52 lone 2 85 - 3 - Peak 1762 from cnoeabs.peaks (3.81, 3.81, 46.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 52 + HA3 GLY 52 OK 100 100 - 100 Peak 1763 from cnoeabs.peaks (8.17, 3.81, 46.61 ppm; 3.94 A): 2 out of 7 assignments used, quality = 1.00: * H VAL 53 + HA3 GLY 52 OK 100 100 - 100 - 3.6=100 H GLY 52 + HA3 GLY 52 OK 63 63 - 100 - 3.0=100 HE22 GLN 71 - HA3 GLY 52 OK 19 99 - 19 - 1757/1.8=3, ~8192=3...(8) H SER 24 - HA3 GLY 52 lone 9 100 - 9 - 6239/1.8=4 H THR 30 - HA3 GLY 52 lone 9 96 - 9 - ~6661=2, 1757/1.8=2 H HIS 23 - HA3 GLY 52 lone 3 57 - 6 - 4.6/1764=3, 6221/1.8=1 H LYS 84 - HA3 GLY 52 lone 2 63 - 3 - Peak 1764 from cnoeabs.peaks (7.94, 3.81, 46.61 ppm; 5.07 A): 2 out of 2 assignments used, quality = 0.88: * H THR 55 + HA3 GLY 52 OK 84 100 - 84 - 1758/1.8=32, 3.9/1765=24...(12) H ILE 22 + HA3 GLY 52 OK 23 78 - 29 - 1758/1.8=9, 6199/3.0=9...(4) Peak 1765 from cnoeabs.peaks (4.20, 3.81, 46.61 ppm; 4.18 A): 2 out of 5 assignments used, quality = 0.72: * HB THR 55 + HA3 GLY 52 OK 68 100 - 68 - 1759/1.8=25, 3.9/1764=16...(10) HA ALA 77 + HA3 GLY 52 OK 13 98 - 14 - 1759/1.8=5, ~8819=4 HA SER 86 - HA3 GLY 52 lone 9 92 - 10 - 1759/1.8=4, 2960=2 HA ARG 25 - HA3 GLY 52 lone 6 96 - 6 - 1759/1.8=2 HA PRO 43 - HA3 GLY 52 lone 3 65 - 5 - 1759/1.8=1 Peak 1766 from cnoeabs.peaks (8.17, 3.57, 66.65 ppm; 3.98 A): 2 out of 7 assignments used, quality = 1.00: * H VAL 53 + HA VAL 53 OK 100 100 - 100 - 3.0=100 HE22 GLN 71 + HA VAL 53 OK 60 99 - 61 - 6984/3.0=10, 3.5/1777=8...(23) H GLY 52 - HA VAL 53 OK 26 63 - 41 - 3.0/8199=12, 6678/3.6=9...(8) H THR 30 - HA VAL 53 OK 23 96 - 24 - 1782/3.2=3, 1788/3.2=3...(9) H SER 24 - HA VAL 53 OK 12 100 - 12 - 1788/3.2=2, 1782/3.2=2 H LYS 84 - HA VAL 53 lone 6 63 - 9 - 4.6/6727=2, 5.7/8206=1 H HIS 23 - HA VAL 53 lone 3 57 - 5 - Peak 1767 from cnoeabs.peaks (3.57, 3.57, 66.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 53 + HA VAL 53 OK 100 100 - 100 Peak 1768 from cnoeabs.peaks (2.47, 3.57, 66.65 ppm; 3.93 A): 2 out of 5 assignments used, quality = 1.00: * HB VAL 53 + HA VAL 53 OK 100 100 - 100 - 3.0=100 HG3 GLN 71 + HA VAL 53 OK 72 100 - 73 - 1777=14, 1790/3.2=9...(29) HB2 GLU 49 - HA VAL 53 OK 37 95 - 39 - 1784/3.2=5, 1790/3.2=4...(15) HG2 MET 82 - HA VAL 53 OK 35 92 - 38 - 1784/3.2=4, 2.9/114=4...(16) HG CYS 54 - HA VAL 53 poor 10 65 - 15 - 6701/3.6=5, ~8272=2...(6) Peak 1769 from cnoeabs.peaks (1.16, 3.57, 66.65 ppm; 3.18 A): 1 out of 4 assignments used, quality = 0.99: * QG2 VAL 53 + HA VAL 53 OK 99 100 - 99 - 3.2=98, 6689/3.0=13...(13) QG2 THR 55 - HA VAL 53 OK 35 99 - 36 - 4.0/6727=8, 6689/3.0=6...(11) HB2 LEU 17 - HA VAL 53 OK 33 98 - 34 - 1791/3.2=4, 6689/3.0=4...(12) HG3 ARG 16 - HA VAL 53 OK 27 68 - 40 - 3.0/8957=8, 3.0/195=5...(17) Peak 1770 from cnoeabs.peaks (1.09, 3.57, 66.65 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 53 + HA VAL 53 OK 100 100 - 100 - 3.2=100 QG2 VAL 50 - HA VAL 53 OK 38 71 - 54 - 3.2/8209=6, ~8161=6...(25) HG12 ILE 33 - HA VAL 53 OK 28 83 - 33 - 1786/3.2=4, 6690/3.0=4...(17) HG13 ILE 19 - HA VAL 53 OK 23 95 - 25 - 1786/3.2=4, 6703/3.6=3...(10) Peak 1771 from cnoeabs.peaks (7.42, 3.57, 66.65 ppm; 5.20 A): 2 out of 2 assignments used, quality = 1.00: * H CYS 54 + HA VAL 53 OK 100 100 - 100 - 3.6=100 H ALA 45 + HA VAL 53 OK 54 90 - 59 - 1793/3.2=13, 1787/3.2=13...(10) Peak 1772 from cnoeabs.peaks (8.43, 3.57, 66.65 ppm; 4.64 A): 4 out of 4 assignments used, quality = 0.90: * H GLU 56 + HA VAL 53 OK 84 100 - 84 - 6727=30, 4.6/6742=16...(18) H ARG 63 + HA VAL 53 OK 19 100 - 19 - 6708/3.6=3, 6746/6742=2...(7) H ARG 31 + HA VAL 53 OK 15 100 - 14 - 6708/3.6=3, 4.6/1766=3...(4) H ASP 85 + HA VAL 53 OK 11 68 - 16 - 6727=4, 8821/8817=2...(5) Peak 1773 from cnoeabs.peaks (1.92, 3.57, 66.65 ppm; 3.97 A): 3 out of 14 assignments used, quality = 0.98: HB VAL 81 + HA VAL 53 OK 75 96 - 79 - 2.1/8903=26, 2.1/8205=14...(20) * HB2 GLU 56 + HA VAL 53 OK 70 100 - 70 - 1.8/1774=18, 3.9/6727=14...(18) QE MET 42 + HA VAL 53 OK 69 96 - 72 - 8007=19, 8019/3.2=18...(15) QE MET 82 - HA VAL 53 OK 38 100 - 38 - 2795/3.0=6, 8925/3.6=6...(15) HB ILE 33 - HA VAL 53 OK 32 85 - 38 - 3.0/1770=5, 1008/3.2=4...(18) HB2 PRO 43 - HA VAL 53 OK 30 97 - 31 - 3.0/8209=6, ~6681=3...(11) HB3 ARG 36 - HA VAL 53 OK 26 100 - 26 - 1.8/1774=7, 1841=5...(7) HB VAL 69 - HA VAL 53 OK 24 81 - 30 - 2.1/8903=7, 2.1/8205=4...(12) QE MET 59 - HA VAL 53 OK 16 92 - 18 - 8378/3.2=6, ~8380=2 HB3 LYS 80 - HA VAL 53 OK 15 76 - 19 - 4.7/8242=6, 1.8/8207=2 HB2 MET 59 - HA VAL 53 OK 12 85 - 14 - 4.6/8241=3, ~8380=2, 8221/3.2=1 HG3 PRO 11 - HA VAL 53 poor 9 65 - 14 - ~8566=1, 2.3/8208=1, ~8240=1 HB2 ARG 25 - HA VAL 53 lone 9 100 - 9 - 8812/8817=1 HB VAL 67 - HA VAL 53 lone 3 81 - 4 - Peak 1774 from cnoeabs.peaks (1.84, 3.57, 66.65 ppm; 4.27 A): 5 out of 7 assignments used, quality = 0.86: * HB3 GLU 56 + HA VAL 53 OK 73 100 - 73 - 1849=17, 3.9/6727=16...(19) HB2 ARG 36 + HA VAL 53 OK 27 99 - 28 - 1849=6, 1.8/1841=5...(11) HB2 LEU 29 + HA VAL 53 OK 13 97 - 14 - 4.6/1766=2, 877/3.0=2...(6) HG2 ARG 63 + HA VAL 53 OK 11 83 - 13 - 4.7/1772=3, 1.8/8206=2...(5) HG LEU 29 + HA VAL 53 OK 10 99 - 10 - 886/6742=2, ~901=1...(5) HB3 GLU 64 - HA VAL 53 lone 4 87 - 4 - HB3 ARG 66 - HA VAL 53 lone 1 60 - 2 - Peak 1775 from cnoeabs.peaks (3.43, 2.47, 31.35 ppm; 3.95 A): 3 out of 6 assignments used, quality = 0.98: HA VAL 78 + HB VAL 53 OK 86 99 - 87 - 8223/2.1=20, 8224/2.1=16...(24) * HA VAL 50 + HB VAL 53 OK 71 100 - 71 - 8223/2.1=15, 8224/2.1=13...(24) HA VAL 78 + HG3 GLN 71 OK 58 91 - 64 - 3.2/8850=9, 1629=8...(29) HD3 PRO 43 - HB VAL 53 OK 39 100 - 39 - 8224/2.1=8, 8223/2.1=7...(12) HA VAL 50 - HG3 GLN 71 OK 37 94 - 40 - 1629=5, 3.2/8161=4...(20) HD3 PRO 43 - HG3 GLN 71 OK 11 94 - 12 - 2600/8850=1 Peak 1776 from cnoeabs.peaks (8.17, 2.47, 31.35 ppm; 3.23 A): 3 out of 14 assignments used, quality = 0.97: * H VAL 53 + HB VAL 53 OK 77 100 - 77 - 4.0=54, 6689/2.1=17...(9) HE22 GLN 71 + HG3 GLN 71 OK 75 91 - 83 - 3.5=80, 6.7/2388=3...(4) HE22 GLN 71 + HB VAL 53 OK 53 99 - 53 - 6984=10, 1782/2.1=7...(20) H VAL 53 - HG3 GLN 71 OK 39 94 - 42 - 6688=12, 3.0/1777=6...(13) H GLY 52 - HB VAL 53 OK 23 63 - 37 - 4.6/6688=7, 6678/4.5=4...(12) H THR 30 - HB VAL 53 OK 15 96 - 16 - 1782/2.1=3, 1788/2.1=2...(6) H THR 30 - HG3 GLN 71 OK 11 87 - 12 - 6977/3.5=1, 2377/3.0=1...(4) H GLY 52 - HG3 GLN 71 OK 10 54 - 19 - 4.6/6688=4, 8192=2...(6) H SER 24 - HB VAL 53 lone 8 100 - 8 - 1788/2.1=2, 1782/2.1=2 H SER 24 - HG3 GLN 71 lone 5 94 - 6 - H LYS 84 - HB VAL 53 lone 4 63 - 6 - 4.6/7175=1 H LYS 84 - HG3 GLN 71 lone 3 54 - 5 - 4.6/7175=1 H HIS 23 - HB VAL 53 lone 2 57 - 3 - H HIS 23 - HG3 GLN 71 lone 1 49 - 1 - Peak 1777 from cnoeabs.peaks (3.57, 2.47, 31.35 ppm; 4.13 A): 2 out of 4 assignments used, quality = 1.00: * HA VAL 53 + HB VAL 53 OK 100 100 - 100 - 3.0=100 HA VAL 53 + HG3 GLN 71 OK 72 94 - 76 - 1768=14, 3.2/1790=10...(29) HA GLU 13 - HB VAL 53 OK 43 100 - 43 - 1783/2.1=11, 1789/2.1=10...(11) HA GLU 13 - HG3 GLN 71 lone 9 94 - 9 - 104/1.8=2, 1783/1784=1 Peak 1778 from cnoeabs.peaks (2.47, 2.47, 31.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 53 + HB VAL 53 OK 100 100 - 100 HG3 GLN 71 + HG3 GLN 71 OK 94 94 - 100 Peak 1779 from cnoeabs.peaks (1.16, 2.47, 31.35 ppm; 3.27 A): 2 out of 8 assignments used, quality = 1.00: * QG2 VAL 53 + HB VAL 53 OK 100 100 - 100 - 2.1=100 QG2 VAL 53 + HG3 GLN 71 OK 59 94 - 63 - 1784=13, 2.1/1790=9...(25) HB2 LEU 17 - HB VAL 53 OK 36 98 - 37 - 1791/2.1=6, ~274=5...(14) HG3 ARG 16 - HB VAL 53 OK 28 68 - 42 - 1791/2.1=5, ~8957=4...(20) QG2 THR 55 - HB VAL 53 OK 28 99 - 28 - 1769/3.0=5, 6689/4.0=4...(8) QG2 THR 55 - HG3 GLN 71 OK 14 92 - 15 - 8291/1.8=2, 4.0/8277=2...(6) HG3 ARG 16 - HG3 GLN 71 poor 8 59 - 13 - 7293/3.0=2 HB2 LEU 17 - HG3 GLN 71 lone 5 90 - 6 - Peak 1780 from cnoeabs.peaks (1.09, 2.47, 31.35 ppm; 3.28 A): 2 out of 8 assignments used, quality = 1.00: * QG1 VAL 53 + HB VAL 53 OK 100 100 - 100 - 2.1=100 QG1 VAL 53 + HG3 GLN 71 OK 61 94 - 65 - 1790=13, 2.1/1784=9...(27) HG12 ILE 33 - HG3 GLN 71 OK 42 73 - 57 - ~7727=9, ~7729=7...(27) QG2 VAL 50 - HB VAL 53 OK 35 71 - 50 - 1786/2.1=6, 2.1/8161=5...(21) HG12 ILE 33 - HB VAL 53 OK 27 83 - 33 - 1786/2.1=5, ~8231=4...(14) HG13 ILE 19 - HB VAL 53 OK 24 95 - 26 - 1786/2.1=4, ~8217=3...(11) HG13 ILE 19 - HG3 GLN 71 OK 23 86 - 27 - 8681/3.9=3, 7696/5.0=2...(13) QG2 VAL 50 - HG3 GLN 71 OK 16 62 - 26 - 2.1/8161=3, 3.2/1775=2...(12) Peak 1781 from cnoeabs.peaks (7.42, 2.47, 31.35 ppm; 4.23 A): 3 out of 4 assignments used, quality = 0.98: * H CYS 54 + HB VAL 53 OK 95 100 - 95 - 4.5=85, 6703/2.1=23...(12) H ALA 45 + HB VAL 53 OK 49 90 - 54 - 1793/2.1=11, 1787/2.1=10...(12) H CYS 54 + HG3 GLN 71 OK 45 94 - 48 - 6701=10, 3.6/1777=9...(11) H ALA 45 - HG3 GLN 71 OK 11 81 - 14 - 2.9/8066=2, 2.9/8060=1...(6) Peak 1782 from cnoeabs.peaks (8.17, 1.16, 24.25 ppm; 3.61 A): 2 out of 7 assignments used, quality = 0.96: * H VAL 53 + QG2 VAL 53 OK 92 100 - 92 - 4.0=74, 6688/2.1=20...(15) HE22 GLN 71 + QG2 VAL 53 OK 54 99 - 55 - 6984/2.1=10, 1788/2.1=8...(16) H GLY 52 - QG2 VAL 53 OK 29 63 - 46 - 4.6/6689=10, 6678/4.3=6...(12) H THR 30 - QG2 VAL 53 OK 22 96 - 23 - 1788/2.1=3, 4.0/8218=3...(8) H SER 24 - QG2 VAL 53 OK 12 100 - 12 - 4.6/8247=2, 1788/2.1=2...(4) H LYS 84 - QG2 VAL 53 lone 5 63 - 9 - 4.9/8219=1, 4.9/8219=1 H HIS 23 - QG2 VAL 53 lone 3 57 - 6 - Peak 1783 from cnoeabs.peaks (3.57, 1.16, 24.25 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 53 + QG2 VAL 53 OK 100 100 - 100 - 3.2=100 HA GLU 13 - QG2 VAL 53 OK 33 100 - 33 - 1789/2.1=7, 1777/2.1=4...(9) Peak 1784 from cnoeabs.peaks (2.47, 1.16, 24.25 ppm; 3.24 A): 2 out of 5 assignments used, quality = 1.00: * HB VAL 53 + QG2 VAL 53 OK 100 100 - 100 - 2.1=100 HG3 GLN 71 + QG2 VAL 53 OK 61 100 - 61 - 1779=10, 1790/2.1=9...(24) HB2 GLU 49 - QG2 VAL 53 OK 31 95 - 33 - 3.0/8123=5, 1790/2.1=4...(14) HG2 MET 82 - QG2 VAL 53 OK 31 92 - 33 - 4.9/8908=4, 1790/2.1=4...(18) HG CYS 54 - QG2 VAL 53 poor 7 65 - 10 - 6701/4.3=3, ~8272=2...(5) Peak 1785 from cnoeabs.peaks (1.16, 1.16, 24.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 53 + QG2 VAL 53 OK 100 100 - 100 Peak 1786 from cnoeabs.peaks (1.09, 1.16, 24.25 ppm; 3.08 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 53 + QG2 VAL 53 OK 100 100 - 100 - 2.1=100 QG2 VAL 50 - QG2 VAL 53 OK 32 71 - 46 - 3.2/8223=8, ~8161=5...(22) HG12 ILE 33 - QG2 VAL 53 OK 25 83 - 30 - 2.1/8217=4, ~8231=4...(14) HG13 ILE 19 - QG2 VAL 53 OK 23 95 - 24 - 2.1/8217=5, ~8231=2...(10) Peak 1787 from cnoeabs.peaks (7.42, 1.16, 24.25 ppm; 5.05 A): 2 out of 2 assignments used, quality = 1.00: * H CYS 54 + QG2 VAL 53 OK 100 100 - 100 - 4.3=100 H ALA 45 + QG2 VAL 53 OK 58 90 - 65 - 1793/2.1=15, ~8072=13...(11) Peak 1788 from cnoeabs.peaks (8.17, 1.09, 21.31 ppm; 4.02 A): 2 out of 7 assignments used, quality = 1.00: * H VAL 53 + QG1 VAL 53 OK 100 100 - 100 - 4.0=100 HE22 GLN 71 + QG1 VAL 53 OK 68 99 - 69 - 6984/2.1=12, 1782/2.1=10...(22) H GLY 52 - QG1 VAL 53 OK 33 63 - 52 - 4.6/6690=12, 6678/4.3=8...(12) H THR 30 - QG1 VAL 53 OK 28 96 - 29 - 3.0/7647=4, 1782/2.1=4...(10) H SER 24 - QG1 VAL 53 OK 18 100 - 18 - 4.6/8254=4, 1782/2.1=2...(6) H LYS 84 - QG1 VAL 53 poor 7 63 - 11 - 4.9/8229=2, 4.9/8229=2...(5) H HIS 23 - QG1 VAL 53 poor 6 57 - 11 - 4.3/8235=4 Peak 1789 from cnoeabs.peaks (3.57, 1.09, 21.31 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 53 + QG1 VAL 53 OK 100 100 - 100 - 3.2=100 HA GLU 13 - QG1 VAL 53 OK 33 100 - 33 - 1783/2.1=9, 1777/2.1=5...(10) Peak 1790 from cnoeabs.peaks (2.47, 1.09, 21.31 ppm; 3.10 A): 2 out of 5 assignments used, quality = 1.00: * HB VAL 53 + QG1 VAL 53 OK 100 100 - 100 - 2.1=100 HG3 GLN 71 + QG1 VAL 53 OK 58 100 - 58 - 1784/2.1=8, 1780=8...(26) HB2 GLU 49 - QG1 VAL 53 OK 28 95 - 29 - 1784/2.1=4, ~8123=3...(12) HG2 MET 82 - QG1 VAL 53 OK 24 92 - 26 - 1784/2.1=4, ~2787=2...(11) HG CYS 54 - QG1 VAL 53 OK 10 65 - 15 - 4.7/8264=6, 5.7/6703=4...(4) Peak 1791 from cnoeabs.peaks (1.16, 1.09, 21.31 ppm; 2.69 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 53 + QG1 VAL 53 OK 100 100 - 100 - 2.1=100 HB2 LEU 17 - QG1 VAL 53 OK 26 98 - 26 - ~274=3, 1779/2.1=3...(11) HG3 ARG 16 - QG1 VAL 53 OK 21 68 - 31 - 3.0/8229=3, 3.0/7303=3...(16) QG2 THR 55 - QG1 VAL 53 OK 16 99 - 17 - 1769/3.2=3, 6689/4.0=3...(6) Peak 1792 from cnoeabs.peaks (1.09, 1.09, 21.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 53 + QG1 VAL 53 OK 100 100 - 100 Peak 1793 from cnoeabs.peaks (7.42, 1.09, 21.31 ppm; 4.47 A): 2 out of 2 assignments used, quality = 1.00: * H CYS 54 + QG1 VAL 53 OK 100 100 - 100 - 4.3=100 H ALA 45 + QG1 VAL 53 OK 52 90 - 58 - 2.9/8072=13, 1787/2.1=11...(13) Peak 1794 from cnoeabs.peaks (7.42, 3.96, 63.83 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 54 + HA CYS 54 OK 100 100 - 100 - 3.0=100 H ALA 45 - HA CYS 54 OK 19 90 - 21 - 6715/3.6=4, 1802/3.0=4...(7) Peak 1795 from cnoeabs.peaks (3.96, 3.96, 63.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 54 + HA CYS 54 OK 100 100 - 100 Peak 1796 from cnoeabs.peaks (2.91, 3.96, 63.83 ppm; 3.52 A): 1 out of 8 assignments used, quality = 1.00: * HB2 CYS 54 + HA CYS 54 OK 100 100 - 100 - 3.0=100 HB3 ASP 73 - HA CYS 54 OK 16 89 - 19 - 8733/1800=9, 4.4/7019=2...(4) HE3 LYS 37 - HA CYS 54 OK 15 99 - 15 - 6705/3.0=2, 1810/3.0=2...(8) HE2 LYS 21 - HA CYS 54 lone 6 100 - 6 - 6717/3.6=1 HE2 LYS 80 - HA CYS 54 lone 6 100 - 6 - HE3 LYS 80 - HA CYS 54 lone 5 99 - 5 - HB2 HIS 68 - HA CYS 54 lone 4 83 - 5 - HB3 HIS 68 - HA CYS 54 lone 4 81 - 5 - Peak 1797 from cnoeabs.peaks (3.35, 3.96, 63.83 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HB3 CYS 54 + HA CYS 54 OK 100 100 - 100 - 3.0=100 HD3 ARG 66 - HA CYS 54 poor 10 96 - 10 - 6718/3.6=2, 6706/3.0=2 HB2 ASN 12 - HA CYS 54 lone 9 98 - 8 - 1805/3.0=2, 6706/3.0=2...(4) Peak 1798 from cnoeabs.peaks (7.94, 3.96, 63.83 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * H THR 55 + HA CYS 54 OK 100 100 - 100 - 3.6=100 H ILE 22 - HA CYS 54 OK 20 78 - 25 - 6707/3.0=7, 1806/3.0=5...(5) Peak 1799 from cnoeabs.peaks (8.36, 3.96, 63.83 ppm; 4.58 A): 4 out of 5 assignments used, quality = 0.86: * H ALA 57 + HA CYS 54 OK 75 100 - 75 - 2.9/1800=41, 6744/3.6=21...(9) H VAL 81 + HA CYS 54 OK 20 83 - 24 - 4.0/8265=6, 6723/3.6=5...(6) H MET 82 + HA CYS 54 OK 17 76 - 23 - 4.1/8265=6, 4.1/8265=4...(7) H GLU 40 + HA CYS 54 OK 15 57 - 25 - 4.9/8262=3, 6530/4.7=2...(11) H LEU 29 - HA CYS 54 lone 8 92 - 9 - 7568/7556=2, 6723/3.6=2 Peak 1800 from cnoeabs.peaks (0.43, 3.96, 63.83 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.51: * QB ALA 57 + HA CYS 54 OK 51 100 - 52 - 1878=18, 2.9/1799=11...(13) Peak 1801 from cnoeabs.peaks (3.52, 2.91, 26.64 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.81: * HA LYS 51 + HB2 CYS 54 OK 81 100 - 81 - 1807/1.8=44, 6695/3.9=31...(9) Peak 1802 from cnoeabs.peaks (7.42, 2.91, 26.64 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 54 + HB2 CYS 54 OK 100 100 - 100 - 3.9=100 H ALA 45 - HB2 CYS 54 OK 16 90 - 18 - 1808/1.8=5, 1794/3.0=5...(5) Peak 1803 from cnoeabs.peaks (3.96, 2.91, 26.64 ppm; 3.73 A): 1 out of 6 assignments used, quality = 1.00: * HA CYS 54 + HB2 CYS 54 OK 100 100 - 100 - 3.0=100 HA LEU 17 - HB2 CYS 54 OK 17 99 - 17 - 1809/1.8=4, 6704/3.9=3...(7) HA GLU 49 - HB2 CYS 54 OK 13 100 - 13 - 6704/3.9=3, 1809/1.8=3 HA LYS 37 - HB2 CYS 54 OK 13 87 - 15 - 1809/1.8=2, 3.0/8257=2...(6) HA GLU 72 - HB2 CYS 54 lone 7 93 - 7 - 1809/1.8=2, 6704/3.9=1 HA ARG 16 - HB2 CYS 54 lone 5 73 - 6 - 6704/3.9=1, 1809/1.8=1 Peak 1804 from cnoeabs.peaks (2.91, 2.91, 26.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 54 + HB2 CYS 54 OK 100 100 - 100 Peak 1805 from cnoeabs.peaks (3.35, 2.91, 26.64 ppm; 2.90 A): 1 out of 3 assignments used, quality = 1.00: * HB3 CYS 54 + HB2 CYS 54 OK 100 100 - 100 - 1.8=100 HD3 ARG 66 - HB2 CYS 54 lone 6 96 - 6 - 1797/3.0=1, 6718/4.3=1 HB2 ASN 12 - HB2 CYS 54 lone 5 98 - 5 - 1797/3.0=1 Peak 1806 from cnoeabs.peaks (7.94, 2.91, 26.64 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * H THR 55 + HB2 CYS 54 OK 100 100 - 100 - 4.3=100 H ILE 22 - HB2 CYS 54 OK 16 78 - 20 - 1812/1.8=5, 6707/3.9=5...(4) Peak 1807 from cnoeabs.peaks (3.52, 3.35, 26.64 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.83: * HA LYS 51 + HB3 CYS 54 OK 83 100 - 83 - 1663=43, 1801/1.8=34...(8) Peak 1808 from cnoeabs.peaks (7.42, 3.35, 26.64 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 54 + HB3 CYS 54 OK 100 100 - 100 - 3.9=100 H ALA 45 - HB3 CYS 54 OK 15 90 - 16 - 1802/1.8=5, 1794/3.0=5...(5) Peak 1809 from cnoeabs.peaks (3.96, 3.35, 26.64 ppm; 4.00 A): 1 out of 6 assignments used, quality = 1.00: * HA CYS 54 + HB3 CYS 54 OK 100 100 - 100 - 3.0=100 HA LEU 17 - HB3 CYS 54 OK 17 99 - 17 - 1803/1.8=5, 6704/3.9=4...(6) HA GLU 49 - HB3 CYS 54 OK 14 100 - 14 - 6704/3.9=4, 1803/1.8=3...(4) HA LYS 37 - HB3 CYS 54 OK 11 87 - 12 - 1803/1.8=3, 6704/3.9=2...(4) HA GLU 72 - HB3 CYS 54 lone 7 93 - 7 - 1803/1.8=2, 6704/3.9=1 HA ARG 16 - HB3 CYS 54 lone 5 73 - 7 - 6704/3.9=2, 1803/1.8=1 Peak 1810 from cnoeabs.peaks (2.91, 3.35, 26.64 ppm; 2.93 A): 1 out of 8 assignments used, quality = 1.00: * HB2 CYS 54 + HB3 CYS 54 OK 100 100 - 100 - 1.8=100 HE3 LYS 37 - HB3 CYS 54 lone 7 99 - 7 - 1796/3.0=2, 6705/3.9=1 HB3 ASP 73 - HB3 CYS 54 lone 4 89 - 5 - 1796/3.0=2 HE2 LYS 21 - HB3 CYS 54 lone 3 100 - 3 - HE2 LYS 80 - HB3 CYS 54 lone 3 100 - 3 - HE3 LYS 80 - HB3 CYS 54 lone 3 99 - 3 - HB2 HIS 68 - HB3 CYS 54 lone 2 83 - 2 - HB3 HIS 68 - HB3 CYS 54 lone 2 81 - 2 - Peak 1811 from cnoeabs.peaks (3.35, 3.35, 26.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 54 + HB3 CYS 54 OK 100 100 - 100 Peak 1812 from cnoeabs.peaks (7.94, 3.35, 26.64 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.98: * H THR 55 + HB3 CYS 54 OK 98 100 - 98 - 4.3=95, 6717/1.8=27...(6) H ILE 22 - HB3 CYS 54 OK 14 78 - 17 - 1806/1.8=5, 6707/3.9=5...(4) Peak 1813 from cnoeabs.peaks (7.94, 3.82, 65.52 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * H THR 55 + HA THR 55 OK 100 100 - 100 - 3.0=100 H ILE 22 - HA THR 55 poor 9 78 - 11 - 1826/3.2=3, 1821/3.0=3 Peak 1814 from cnoeabs.peaks (3.82, 3.82, 65.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 55 + HA THR 55 OK 100 100 - 100 Peak 1815 from cnoeabs.peaks (4.20, 3.82, 65.52 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: * HB THR 55 + HA THR 55 OK 100 100 - 100 - 3.0=100 HA ALA 77 - HA THR 55 OK 24 98 - 24 - 6732/3.6=6, ~8295=4...(8) HA SER 86 - HA THR 55 OK 18 92 - 19 - 2960=4, 6720/3.0=3...(6) HA ARG 25 - HA THR 55 OK 12 96 - 12 - 6732/3.6=3, 1828/3.2=2 HA PRO 43 - HA THR 55 OK 11 65 - 17 - 2.3/8297=4, ~8292=3...(8) Peak 1816 from cnoeabs.peaks (1.15, 3.82, 65.52 ppm; 3.19 A): 1 out of 4 assignments used, quality = 0.99: * QG2 THR 55 + HA THR 55 OK 99 100 - 99 - 3.2=99, 1830/3.6=11...(5) QG2 VAL 53 - HA THR 55 OK 33 99 - 33 - 6721/3.0=6, 6733/3.6=4...(12) HB2 LEU 17 - HA THR 55 OK 14 90 - 15 - 1824/3.0=2, 6721/3.0=2...(6) HG3 ARG 16 - HA THR 55 lone 7 85 - 8 - 1824/3.0=1 Peak 1817 from cnoeabs.peaks (8.43, 3.82, 65.52 ppm; 4.68 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 56 + HA THR 55 OK 100 100 - 100 - 3.6=100 H ARG 63 - HA THR 55 OK 23 100 - 23 - 6722/3.0=5, 1830/3.2=5...(7) H ARG 31 - HA THR 55 OK 15 100 - 15 - 6722/3.0=4, 1830/3.2=4 H ASP 85 - HA THR 55 OK 10 68 - 15 - 6730/3.0=4, 1825/3.0=3...(5) Peak 1818 from cnoeabs.peaks (7.36, 3.82, 65.52 ppm; 5.07 A): 2 out of 3 assignments used, quality = 0.58: * H GLY 58 + HA THR 55 OK 52 100 - 52 - 6759/3.6=16, 4.5/6745=11...(10) H GLU 64 + HA THR 55 OK 13 73 - 17 - 6740/3.6=7, 4.6/1817=4 HE ARG 66 - HA THR 55 poor 10 83 - 12 - 6740/3.6=3, ~6718=2, 8283/3.2=2 Peak 1819 from cnoeabs.peaks (3.87, 4.20, 68.53 ppm; 3.79 A): 3 out of 6 assignments used, quality = 0.90: * HA2 GLY 52 + HB THR 55 OK 69 100 - 70 - 1759=23, 1.8/1765=22...(11) HA GLU 56 + HB THR 55 OK 63 99 - 64 - 3.0/1825=23, 8305=12...(13) HA GLU 40 + HB THR 55 OK 12 100 - 12 - 6725/4.2=3, 6711/3.9=2...(4) HA LEU 20 - HB THR 55 lone 6 90 - 6 - 6711/3.9=2 HA GLU 14 - HB THR 55 lone 4 85 - 5 - 142/2.1=1 HA VAL 67 - HB THR 55 lone 4 85 - 5 - 6734/4.2=1 Peak 1820 from cnoeabs.peaks (3.81, 4.20, 68.53 ppm; 3.42 A): 2 out of 6 assignments used, quality = 0.99: HA THR 55 + HB THR 55 OK 97 97 - 100 - 3.0=100 * HA3 GLY 52 + HB THR 55 OK 57 100 - 57 - 1765=19, 1.8/1759=16...(10) HB2 SER 86 - HB THR 55 OK 14 93 - 15 - 2963=2, 1827/2.1=2...(7) HB3 SER 86 - HB THR 55 OK 14 92 - 15 - 2963=2, 1827/2.1=2...(7) HA GLN 71 - HB THR 55 lone 8 83 - 10 - 1827/2.1=2, 3.9/8288=2...(5) HA3 GLY 32 - HB THR 55 lone 1 63 - 1 - Peak 1821 from cnoeabs.peaks (7.94, 4.20, 68.53 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.87: * H THR 55 + HB THR 55 OK 87 100 - 87 - 3.9=79, 6730/4.2=15...(8) H ILE 22 - HB THR 55 lone 8 78 - 10 - 1826/2.1=3, 1813/3.0=2...(4) Peak 1822 from cnoeabs.peaks (3.82, 4.20, 68.53 ppm; 3.42 A): 2 out of 7 assignments used, quality = 1.00: * HA THR 55 + HB THR 55 OK 100 100 - 100 - 3.0=100 HA3 GLY 52 + HB THR 55 OK 55 97 - 57 - 1765=18, 1.8/1759=16...(10) HA3 GLY 58 - HB THR 55 OK 18 81 - 22 - ~1818=5, ~8283=5...(8) HB2 SER 86 - HB THR 55 OK 16 100 - 15 - 2963=3, 1827/2.1=2...(7) HB3 SER 86 - HB THR 55 OK 16 100 - 15 - 2963=3, 1827/2.1=2...(7) HA GLN 71 - HB THR 55 lone 10 97 - 10 - 1827/2.1=2, 3.9/8288=2...(5) HA ARG 65 - HB THR 55 lone 2 68 - 4 - Peak 1823 from cnoeabs.peaks (4.20, 4.20, 68.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 55 + HB THR 55 OK 100 100 - 100 Peak 1824 from cnoeabs.peaks (1.15, 4.20, 68.53 ppm; 3.05 A): 1 out of 4 assignments used, quality = 1.00: * QG2 THR 55 + HB THR 55 OK 100 100 - 100 - 2.1=100 QG2 VAL 53 - HB THR 55 OK 22 99 - 22 - 1816/3.0=5, 6721/3.9=4...(8) HB2 LEU 17 - HB THR 55 OK 14 90 - 15 - ~8296=2, 1816/3.0=2...(8) HG3 ARG 16 - HB THR 55 lone 7 85 - 8 - ~8291=1, 1816/3.0=1 Peak 1825 from cnoeabs.peaks (8.43, 4.20, 68.53 ppm; 3.58 A): 2 out of 4 assignments used, quality = 0.85: * H GLU 56 + HB THR 55 OK 83 100 - 83 - 4.2=64, 1830/2.1=20...(11) H ARG 63 + HB THR 55 OK 12 100 - 12 - 1830/2.1=3, 1817/3.0=3 H ARG 31 - HB THR 55 lone 9 100 - 9 - 1830/2.1=3, 6722/3.9=2 H ASP 85 - HB THR 55 poor 7 68 - 10 - 6732=2, 1830/2.1=2...(5) Peak 1826 from cnoeabs.peaks (7.94, 1.15, 21.66 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * H THR 55 + QG2 THR 55 OK 100 100 - 100 - 4.0=100 H ILE 22 - QG2 THR 55 OK 11 78 - 14 - 1821/2.1=3, 1813/3.2=3...(4) Peak 1827 from cnoeabs.peaks (3.82, 1.15, 21.66 ppm; 3.08 A): 2 out of 7 assignments used, quality = 0.96: * HA THR 55 + QG2 THR 55 OK 92 100 - 92 - 3.2=89, 3.6/1830=10...(5) HA3 GLY 52 + QG2 THR 55 OK 46 97 - 47 - 1765/2.1=12, ~1759=8...(11) HA3 GLY 58 - QG2 THR 55 OK 18 81 - 23 - 3.6/8282=5, 3.0/8283=5...(8) HB2 SER 86 - QG2 THR 55 OK 12 100 - 12 - 1822/2.1=2, 3.0/1828=2...(6) HB3 SER 86 - QG2 THR 55 OK 12 100 - 12 - 1822/2.1=2, 3.0/1828=2...(6) HA GLN 71 - QG2 THR 55 OK 10 97 - 10 - 3.9/8291=2, 1822/2.1=1 HA ARG 65 - QG2 THR 55 lone 3 68 - 4 - Peak 1828 from cnoeabs.peaks (4.20, 1.15, 21.66 ppm; 2.93 A): 1 out of 5 assignments used, quality = 1.00: * HB THR 55 + QG2 THR 55 OK 100 100 - 100 - 2.1=100 HA ALA 77 - QG2 THR 55 OK 16 98 - 17 - 2.1/8295=4, 6732/4.0=3...(5) HA SER 86 - QG2 THR 55 OK 11 92 - 11 - 1815/3.2=2, 3.0/1827=1...(5) HA ARG 25 - QG2 THR 55 lone 9 96 - 9 - 6732/4.0=2, 1815/3.2=1 HA PRO 43 - QG2 THR 55 poor 8 65 - 12 - 2.3/8292=2, 2.3/8293=1...(5) Peak 1829 from cnoeabs.peaks (1.15, 1.15, 21.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 55 + QG2 THR 55 OK 100 100 - 100 Peak 1830 from cnoeabs.peaks (8.43, 1.15, 21.66 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 56 + QG2 THR 55 OK 100 100 - 100 - 4.0=100 H ARG 63 - QG2 THR 55 OK 17 100 - 18 - 1825/2.1=4, 1817/3.2=4...(5) H ARG 31 - QG2 THR 55 OK 13 100 - 13 - 1825/2.1=3, 6722/4.0=3...(4) H ASP 85 - QG2 THR 55 poor 9 68 - 13 - 1825/2.1=3, 6730/4.0=2...(4) Peak 1831 from cnoeabs.peaks (8.43, 3.88, 58.32 ppm; 3.61 A): 1 out of 8 assignments used, quality = 1.00: * H GLU 56 + HA GLU 56 OK 100 100 - 100 - 3.0=100 H ARG 63 - HA GLU 56 OK 33 100 - 33 - 6852/3.0=5, 6746/3.6=5...(14) H GLU 56 - HA GLU 40 OK 24 70 - 34 - 6725=7, 6738/2.9=3...(14) H ARG 31 - HA GLU 56 OK 14 100 - 13 - 6746/3.6=3, 1842/3.0=2...(5) H ASP 85 - HA GLU 56 poor 9 68 - 13 - 6725=2, 6746/3.6=2, 4.0/8992=1 H ARG 63 - HA GLU 40 lone 4 70 - 6 - H ARG 31 - HA GLU 40 lone 2 69 - 2 - H ASP 85 - HA GLU 40 lone 1 40 - 3 - Peak 1832 from cnoeabs.peaks (3.88, 3.88, 58.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 56 + HA GLU 56 OK 100 100 - 100 HA GLU 40 + HA GLU 40 OK 66 66 - 100 Peak 1833 from cnoeabs.peaks (1.92, 3.88, 58.32 ppm; 3.26 A): 2 out of 28 assignments used, quality = 1.00: * HB2 GLU 56 + HA GLU 56 OK 100 100 - 100 - 3.0=100 HB2 MET 59 + HA GLU 56 OK 46 85 - 55 - 1.8/1915=11, 3.8/6770=10...(19) HB3 ARG 36 - HA GLU 56 OK 39 100 - 39 - 1.8/1834=5, 1843=4...(19) QE MET 59 - HA GLU 56 OK 38 92 - 41 - 3.4/8992=8, 4.1/1915=6...(13) HB VAL 81 - HA GLU 56 OK 29 96 - 30 - 2731/3.6=5, ~8322=3...(13) HB2 GLU 56 - HA GLU 40 OK 22 70 - 32 - 3.0/1865=3, 1843=3...(12) HB2 ARG 25 - HA GLU 56 OK 20 100 - 20 - 3.0/8305=3, 1.8/1836=2...(10) HB VAL 67 - HA GLU 56 OK 15 81 - 19 - 2272=4, 2.1/2278=3...(5) HB2 PRO 43 - HA GLU 56 OK 14 97 - 15 - 1906=2 QE MET 42 - HA GLU 56 OK 14 96 - 15 - 7997/3.6=3, 6735/3.0=1...(5) HB3 LYS 80 - HA GLU 56 OK 13 76 - 18 - 1.8/1836=2, 4.7/1837=1...(5) HB2 MET 59 - HA GLU 40 OK 11 52 - 21 - 1.8/1915=4, 3.8/6770=3...(8) HB VAL 69 - HA GLU 56 poor 10 81 - 12 - 2657/3.6=2, ~8310=2...(4) HB VAL 81 - HA GLU 40 poor 9 62 - 15 - 2731/3.0=3, ~2737=2...(7) QE MET 82 - HA GLU 56 lone 9 100 - 9 - 2791/3.6=2, 8917/3.9=1 HB3 ARG 36 - HA GLU 40 poor 9 69 - 13 - ~6519=2, ~7958=1...(5) HB3 LYS 80 - HA GLU 40 poor 9 46 - 20 - ~2645=3, 2657/3.0=3...(9) QE MET 59 - HA GLU 40 poor 9 59 - 15 - 3.4/8992=3, 4.1/1915=3...(7) HG3 PRO 11 - HA GLU 56 poor 8 65 - 13 - 2.3/1835=2, ~1846=1...(4) QE MET 42 - HA GLU 40 poor 6 62 - 10 - 8017/4.5=3, 6.2/7999=3 HB VAL 67 - HA GLU 40 poor 5 49 - 11 - 2272=2, 2.1/2278=2...(5) HB ILE 33 - HA GLU 56 lone 4 85 - 5 - HB2 ARG 25 - HA GLU 40 lone 3 70 - 4 - QE MET 82 - HA GLU 40 lone 3 70 - 4 - 8914/4.5=1 HB2 PRO 43 - HA GLU 40 lone 3 64 - 4 - HB VAL 69 - HA GLU 40 lone 1 49 - 2 - HG3 PRO 11 - HA GLU 40 lone 1 38 - 3 - HB ILE 33 - HA GLU 40 lone 1 52 - 2 - Peak 1834 from cnoeabs.peaks (1.84, 3.88, 58.32 ppm; 3.57 A): 2 out of 14 assignments used, quality = 1.00: * HB3 GLU 56 + HA GLU 56 OK 100 100 - 100 - 3.0=100 HB2 ARG 36 + HA GLU 56 OK 46 99 - 47 - 1851=5, 1867/3.9=5...(24) HB3 GLU 56 - HA GLU 40 OK 26 70 - 37 - 1851=4, 3.0/1865=4...(14) HG2 ARG 63 - HA GLU 56 OK 25 83 - 31 - 2066/3.0=3, 4.7/1831=3...(14) HB2 LEU 29 - HA GLU 56 OK 21 97 - 21 - 870/3.6=5, 6736/3.0=2...(7) HG LEU 29 - HA GLU 56 OK 20 99 - 20 - 886/3.6=5, ~7645=2...(6) HB3 GLU 64 - HA GLU 56 OK 16 87 - 19 - 4.0/8299=3, 3.0/8991=2...(7) HB2 ARG 36 - HA GLU 40 OK 11 67 - 16 - ~6519=3, ~7958=2...(5) HB3 ARG 66 - HA GLU 56 lone 3 60 - 5 - 4.6/6917=2 HB3 GLU 64 - HA GLU 40 lone 2 54 - 3 - HG2 ARG 63 - HA GLU 40 lone 1 51 - 3 - HB2 LEU 29 - HA GLU 40 lone 1 65 - 2 - HG LEU 29 - HA GLU 40 lone 1 66 - 2 - HB3 ARG 66 - HA GLU 40 lone 1 35 - 3 - Peak 1835 from cnoeabs.peaks (2.25, 3.88, 58.32 ppm; 3.65 A): 2 out of 16 assignments used, quality = 0.92: * HG2 GLU 56 + HA GLU 56 OK 90 100 - 90 - 3.9=82, 1857/3.0=13...(9) HB2 PRO 11 + HA GLU 56 OK 20 100 - 20 - 6737/3.0=3, 1846/3.0=3...(6) HG2 GLU 56 - HA GLU 40 OK 20 70 - 29 - 1.8/1865=5, 1858=5...(10) HB3 MET 42 - HA GLU 56 OK 17 78 - 22 - 3.8/7999=3, 1858=3...(8) HG2 GLU 64 - HA GLU 56 OK 11 65 - 17 - 1.8/8991=3, 4.9/8299=3...(7) HB VAL 78 - HA GLU 56 poor 8 73 - 11 - 6750/3.6=2, 6737/3.0=1...(4) HB2 ARG 16 - HA GLU 40 poor 8 35 - 23 - 4.3/6100=3, 4.1/6085=3...(9) HB2 ARG 16 - HA GLU 56 poor 8 60 - 13 - 4.1/6085=1, 3.0/1840=1...(4) HG2 GLN 71 - HA GLU 56 lone 7 83 - 9 - 6737/3.0=2, 6750/3.6=1 HB3 MET 42 - HA GLU 40 poor 7 47 - 14 - 3.8/7999=8, 8041/4.5=2, 1858=2 HG3 GLU 49 - HA GLU 56 lone 6 89 - 7 - 6737/3.0=1, 6750/3.6=1 HG3 GLU 49 - HA GLU 40 lone 5 56 - 9 - 1619/2.9=2, 1619/4.1=1, ~1598=1 HB2 PRO 11 - HA GLU 40 lone 3 68 - 4 - HB VAL 78 - HA GLU 40 lone 2 44 - 4 - ~2590=1 HG2 GLN 71 - HA GLU 40 lone 1 51 - 2 - HG2 GLU 64 - HA GLU 40 lone 1 38 - 2 - Peak 1836 from cnoeabs.peaks (2.04, 3.88, 58.32 ppm; 3.14 A): 3 out of 20 assignments used, quality = 0.94: * HG3 GLU 56 + HA GLU 56 OK 70 100 - 70 - 3.9=52, 1.8/1835=11...(8) HB3 GLU 40 + HA GLU 40 OK 70 70 - 100 - 2.9=100 HB3 GLU 40 + HA GLU 56 OK 31 100 - 32 - 1360=6, 1.8/1352=4...(13) HB2 GLU 72 - HA GLU 40 OK 20 66 - 30 - 1354/2.9=5, 1369/4.1=3...(14) HB3 ARG 25 - HA GLU 56 OK 19 99 - 19 - 649/3.0=2, 3.0/8305=2...(9) HB2 LYS 80 - HA GLU 56 OK 18 99 - 18 - 2645/3.6=2, 6738/3.0=2...(6) HG3 GLU 56 - HA GLU 40 OK 16 70 - 24 - 1865=4, 1.8/1858=3...(10) HB3 MET 27 - HA GLU 56 OK 16 97 - 17 - 1.8/1840=3, 4.0/1838=2...(6) HB2 LYS 80 - HA GLU 40 OK 15 67 - 22 - 2645/3.0=4, 1354/2.9=2...(10) HG LEU 41 - HA GLU 40 OK 13 70 - 19 - 1406/3.6=7, 1354/2.9=2...(5) HB3 LYS 26 - HA GLU 56 OK 12 98 - 12 - 4.3/1838=2, 6751/3.6=1 HG LEU 41 - HA GLU 56 lone 10 100 - 10 - 5.3/6538=1 HG2 PRO 43 - HA GLU 56 lone 8 78 - 10 - 2.3/1906=2 HB3 ARG 65 - HA GLU 40 poor 7 52 - 14 - 1354/2.9=2, 6528/3.0=1...(6) HB3 MET 27 - HA GLU 40 lone 6 64 - 10 - 6540/3.6=2, 1.8/1840=1 HB3 ARG 65 - HA GLU 56 lone 5 85 - 6 - HB2 GLU 72 - HA GLU 56 lone 4 98 - 4 - HB3 LYS 26 - HA GLU 40 lone 3 66 - 5 - HB3 ARG 25 - HA GLU 40 lone 3 67 - 4 - HG2 PRO 43 - HA GLU 40 lone 2 47 - 5 - 6546/3.6=2 Peak 1837 from cnoeabs.peaks (8.36, 3.88, 58.32 ppm; 3.84 A): 1 out of 10 assignments used, quality = 1.00: * H ALA 57 + HA GLU 56 OK 100 100 - 100 - 3.6=100 H GLU 40 - HA GLU 40 OK 33 33 - 100 - 3.0=100 H VAL 81 - HA GLU 56 OK 30 83 - 36 - 7152/3.6=7, 6739/3.0=6...(13) H GLU 40 - HA GLU 56 OK 21 57 - 36 - 6526=5, 4.0/1360=5...(17) H MET 82 - HA GLU 56 OK 20 76 - 26 - 7158/3.6=6, 6739/3.0=4...(9) H ALA 57 - HA GLU 40 OK 19 70 - 28 - 6747=7, 4.5/6760=3...(8) H LEU 29 - HA GLU 56 OK 16 92 - 17 - 6739/3.0=2, 6348/3.0=2...(10) H VAL 81 - HA GLU 40 OK 12 51 - 24 - 6537/3.6=5, 7140/2.9=3...(8) H MET 82 - HA GLU 40 poor 5 46 - 12 - 7158/3.0=5, 7169/3.6=3 H LEU 29 - HA GLU 40 lone 1 59 - 2 - Peak 1838 from cnoeabs.peaks (7.61, 3.88, 58.32 ppm; 3.96 A): 3 out of 8 assignments used, quality = 0.86: * H MET 59 + HA GLU 56 OK 76 100 - 76 - 6770=25, 4.5/6760=12...(16) H MET 27 + HA GLU 56 OK 26 95 - 27 - 6755/3.6=5, 8351/4.8=3...(10) H MET 59 + HA GLU 40 OK 22 70 - 32 - 6770=9, 3.8/1915=4...(10) HE22 GLN 83 - HA GLU 56 lone 8 97 - 8 - 6755/3.6=1, 8351/4.8=1 HD22 ASN 12 - HA GLU 56 lone 7 100 - 7 - 6755/3.6=2, 8351/4.8=2 H MET 27 - HA GLU 40 lone 6 61 - 10 - HE22 GLN 83 - HA GLU 40 lone 2 64 - 3 - HD22 ASN 12 - HA GLU 40 lone 1 70 - 2 - Peak 1839 from cnoeabs.peaks (1.90, 3.88, 58.32 ppm; 3.37 A): 3 out of 26 assignments used, quality = 0.96: HB2 GLU 56 + HA GLU 56 OK 85 85 - 100 - 3.0=100 * HB2 MET 59 + HA GLU 56 OK 58 100 - 58 - 1.8/1915=12, 3.8/6770=10...(19) HB3 ARG 36 + HA GLU 56 OK 30 76 - 39 - 1.8/1834=5, 1843=3...(23) HB VAL 67 - HA GLU 56 OK 20 100 - 21 - 2272=5, 2.1/2278=3...(5) HB2 ARG 25 - HA GLU 56 OK 18 87 - 21 - 3.0/8305=3, 1.8/1836=2...(12) HB2 GLU 56 - HA GLU 40 OK 17 52 - 33 - 3.0/1865=4, 1.8/1851=3...(12) HB2 PRO 43 - HA GLU 56 OK 16 99 - 16 - 1906=2 HB2 MET 59 - HA GLU 40 OK 16 70 - 23 - 1.8/1915=5, 3.8/6770=4...(8) QE MET 42 - HA GLU 56 OK 16 99 - 16 - 7997/3.6=3, 6.2/7999=1...(5) HB3 PRO 11 - HA GLU 56 OK 14 97 - 15 - 1.8/1835=3, 50/3.9=1...(6) HB3 GLU 72 - HA GLU 40 OK 13 42 - 32 - 2416/2.9=4, 2418/2.9=3...(16) HB VAL 67 - HA GLU 40 poor 9 70 - 13 - 2272=3, 2276/3.6=2...(6) QE MET 42 - HA GLU 40 poor 8 67 - 11 - 8017/4.5=3, 6.2/7999=3 QE MET 82 - HA GLU 56 lone 7 81 - 9 - 2791/3.6=1, 8917/3.9=1 HB3 ARG 36 - HA GLU 40 poor 6 46 - 13 - ~6519=2, ~7958=2...(5) HB ILE 33 - HA GLU 56 lone 5 100 - 5 - HB3 LYS 84 - HA GLU 56 lone 5 63 - 8 - HB2 GLN 71 - HA GLU 56 lone 4 81 - 5 - HB2 PRO 43 - HA GLU 40 lone 3 66 - 5 - HB3 GLU 72 - HA GLU 56 lone 3 71 - 4 - HB2 ARG 25 - HA GLU 40 lone 2 54 - 4 - HB3 PRO 11 - HA GLU 40 lone 2 64 - 3 - QE MET 82 - HA GLU 40 lone 2 49 - 4 - HB ILE 33 - HA GLU 40 lone 1 70 - 2 - HB2 GLN 71 - HA GLU 40 lone 1 49 - 2 - HB3 LYS 84 - HA GLU 40 lone 1 36 - 2 - Peak 1840 from cnoeabs.peaks (2.14, 3.88, 58.32 ppm; 3.40 A): 6 out of 18 assignments used, quality = 0.80: * HB3 MET 59 + HA GLU 56 OK 58 100 - 58 - 1915=13, 3.8/6770=10...(18) HB3 MET 59 + HA GLU 40 OK 17 70 - 24 - 1915=6, 3.8/6770=4...(8) HB2 MET 27 + HA GLU 56 OK 17 93 - 18 - 4.0/1838=3, 2.8/8991=3...(5) HB3 LEU 17 + HA GLU 56 OK 13 65 - 21 - 1.8/262=3, 3.1/8968=2...(11) HG2 ARG 16 + HA GLU 40 OK 11 69 - 16 - 8989/4.5=4, 5.0/6085=2...(4) HB3 LEU 17 + HA GLU 40 OK 11 38 - 28 - 8989/4.5=4, 1.8/262=3...(14) HG2 ARG 16 - HA GLU 56 lone 9 100 - 9 - HB3 MET 82 - HA GLU 56 lone 8 87 - 9 - 2767/3.6=2, 4.0/1837=1 HB2 LEU 41 - HA GLU 40 poor 7 35 - 20 - 1389/3.6=7, 4.6/7999=5...(7) HB2 LEU 41 - HA GLU 56 poor 7 60 - 11 - 4.0/6538=2, 4.6/7999=2 HB2 MET 27 - HA GLU 40 lone 6 60 - 10 - 6544/3.6=1, 804/2.9=1...(4) HB3 GLN 83 - HA GLU 56 lone 4 100 - 4 - HB2 GLN 83 - HA GLU 56 lone 4 99 - 4 - HB3 GLN 83 - HA GLU 40 lone 3 68 - 5 - HB2 GLN 83 - HA GLU 40 lone 3 68 - 5 - HB3 MET 82 - HA GLU 40 lone 3 54 - 5 - 2774/3.6=2 HB3 GLU 75 - HA GLU 56 lone 3 63 - 4 - HB3 GLU 75 - HA GLU 40 lone 2 36 - 6 - 6544/3.6=1 Peak 1841 from cnoeabs.peaks (3.57, 1.92, 28.49 ppm; 4.87 A): 3 out of 4 assignments used, quality = 0.94: * HA VAL 53 + HB2 GLU 56 OK 82 100 - 82 - 1774/1.8=24, 6727/3.9=20...(18) HA GLU 13 + HB2 GLU 56 OK 51 100 - 51 - 1849/1.8=12, 6727/3.9=10...(10) HA VAL 53 + HB3 ARG 36 OK 30 91 - 33 - 1774/1.8=9, ~7814=4...(12) HA GLU 13 - HB3 ARG 36 lone 9 91 - 10 - 1849/1.8=2 Peak 1842 from cnoeabs.peaks (8.43, 1.92, 28.49 ppm; 4.09 A): 1 out of 8 assignments used, quality = 1.00: * H GLU 56 + HB2 GLU 56 OK 100 100 - 100 - 3.9=100 H ARG 63 - HB2 GLU 56 OK 38 100 - 38 - 6852/1.8=8, 1864/3.0=6...(11) H ARG 63 - HB3 ARG 36 OK 34 91 - 38 - 6852/1.8=9, 6856/4.8=7...(11) H GLU 56 - HB3 ARG 36 OK 32 91 - 35 - 6736/1.8=7, 3.0/1843=4...(11) H ARG 31 - HB2 GLU 56 OK 18 100 - 18 - 6746/4.4=3, 1850/1.8=3...(6) H ASP 85 - HB2 GLU 56 poor 8 68 - 11 - 6746/4.4=2, 1831/3.0=2...(5) H ARG 31 - HB3 ARG 36 lone 7 91 - 8 - 1850/1.8=1, 4.6/7661=1 H ASP 85 - HB3 ARG 36 lone 2 57 - 3 - Peak 1843 from cnoeabs.peaks (3.88, 1.92, 28.49 ppm; 4.10 A): 3 out of 14 assignments used, quality = 1.00: * HA GLU 56 + HB2 GLU 56 OK 100 100 - 100 - 3.0=100 HA GLU 56 + HB3 ARG 36 OK 50 91 - 55 - 1834/1.8=7, 3.9/1846=4...(26) HA GLU 40 + HB2 GLU 56 OK 45 98 - 46 - 1865/3.0=5, 1851/1.8=5...(23) HA2 GLY 52 - HB2 GLU 56 OK 31 99 - 32 - 6725/3.9=6, 6747/4.4=4...(10) HA VAL 67 - HB2 GLU 56 OK 29 95 - 30 - 2267=3, 1851/1.8=3...(16) HA VAL 67 - HB3 ARG 36 OK 25 82 - 31 - 2265/3.9=7, 3.0/1135=5...(11) HA GLU 40 - HB3 ARG 36 OK 18 87 - 21 - ~6519=4, ~7958=3...(6) HA LEU 20 - HB2 GLU 56 OK 13 97 - 14 - 3.8/7423=2, 1851/1.8=1...(6) HA LEU 20 - HB3 ARG 36 OK 12 86 - 14 - 3.8/7423=5, 3.8/7424=2...(4) HA GLU 14 - HB2 GLU 56 lone 9 95 - 9 - HA2 GLY 52 - HB3 ARG 36 lone 7 89 - 8 - 3.6/8204=1 HA GLU 14 - HB3 ARG 36 lone 4 82 - 5 - 7962/7820=2 HB2 SER 46 - HB2 GLU 56 lone 2 68 - 3 - HB2 SER 46 - HB3 ARG 36 lone 1 57 - 1 - Peak 1844 from cnoeabs.peaks (1.92, 1.92, 28.49 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 56 + HB2 GLU 56 OK 100 100 - 100 HB3 ARG 36 + HB3 ARG 36 OK 90 90 - 100 Peak 1845 from cnoeabs.peaks (1.84, 1.92, 28.49 ppm; 2.82 A): 2 out of 14 assignments used, quality = 1.00: * HB3 GLU 56 + HB2 GLU 56 OK 100 100 - 100 - 1.8=100 HB2 ARG 36 + HB3 ARG 36 OK 89 89 - 100 - 1.8=100 HB2 ARG 36 - HB2 GLU 56 OK 40 99 - 40 - 1129=4, 1867/3.0=4...(24) HB3 GLU 56 - HB3 ARG 36 OK 37 91 - 41 - 1852=4, 1117/3.0=4...(26) HG2 ARG 63 - HB3 ARG 36 OK 21 70 - 29 - ~2079=3, 1164/3.6=3...(17) HB2 LEU 29 - HB2 GLU 56 OK 17 97 - 17 - 870/4.4=2, 3.1/7645=2...(5) HG LEU 29 - HB2 GLU 56 OK 16 99 - 16 - 2.1/7645=3, 886/4.4=2...(5) HG2 ARG 63 - HB2 GLU 56 OK 15 83 - 19 - ~2079=2, 2066/3.9=2...(8) HG LEU 29 - HB3 ARG 36 OK 11 88 - 12 - 2.1/7645=2, 6450/3.9=2 HB2 LEU 29 - HB3 ARG 36 OK 11 86 - 13 - 3.1/7645=2, 6450/3.9=2 HB3 GLU 64 - HB2 GLU 56 poor 9 87 - 11 - 2122/3.0=1, 1867/3.0=1 HB3 GLU 64 - HB3 ARG 36 lone 7 74 - 10 - 2118/4.8=2, 1173/3.6=1 HB3 ARG 66 - HB3 ARG 36 lone 2 49 - 4 - 4.6/1135=1, 2228/3.9=1 HB3 ARG 66 - HB2 GLU 56 lone 2 60 - 3 - Peak 1846 from cnoeabs.peaks (2.25, 1.92, 28.49 ppm; 3.85 A): 2 out of 16 assignments used, quality = 1.00: * HG2 GLU 56 + HB2 GLU 56 OK 100 100 - 100 - 3.0=100 HG2 GLU 56 + HB3 ARG 36 OK 47 91 - 52 - 1860/1.8=7, ~1867=6...(23) HB2 PRO 11 - HB2 GLU 56 OK 31 100 - 31 - 1854/1.8=4, 1868/3.0=4...(12) HB3 MET 42 - HB2 GLU 56 OK 25 78 - 32 - 1868/3.0=3, 1854/1.8=3...(15) HB VAL 78 - HB2 GLU 56 OK 13 73 - 17 - 6750/4.4=2, 2.1/8856=2...(7) HG2 GLU 64 - HB2 GLU 56 OK 11 65 - 17 - 1854/1.8=2, ~8991=2...(7) HG2 GLN 71 - HB2 GLU 56 poor 10 83 - 12 - 6737/3.9=2, 6750/4.4=1...(4) HG3 GLU 49 - HB2 GLU 56 poor 9 89 - 10 - 6737/3.9=1, 1854/1.8=1...(4) HB2 ARG 16 - HB2 GLU 56 poor 9 60 - 15 - 3.5/7288=1, 1835/3.0=1 HB2 PRO 11 - HB3 ARG 36 lone 8 90 - 9 - ~8940=2, 1854/1.8=1 HB3 MET 42 - HB3 ARG 36 lone 6 66 - 9 - 1.8/1443=1 HB VAL 78 - HB3 ARG 36 lone 5 61 - 8 - 2.1/8856=1 HG2 GLU 64 - HB3 ARG 36 lone 5 54 - 9 - 2125/4.8=3 HB2 ARG 16 - HB3 ARG 36 lone 3 49 - 6 - ~1125=1 HG2 GLN 71 - HB3 ARG 36 lone 3 70 - 4 - HG3 GLU 49 - HB3 ARG 36 lone 2 76 - 2 - Peak 1847 from cnoeabs.peaks (2.04, 1.92, 28.49 ppm; 3.17 A): 1 out of 20 assignments used, quality = 1.00: * HG3 GLU 56 + HB2 GLU 56 OK 100 100 - 100 - 3.0=100 HG3 GLU 56 - HB3 ARG 36 OK 38 91 - 42 - 1867/1.8=6, 1866=5...(18) HB3 ARG 65 - HB3 ARG 36 OK 28 72 - 40 - 1855/1.8=3, 2163/3.6=3...(22) HB3 ARG 25 - HB2 GLU 56 OK 28 99 - 28 - 649=4, 1855/1.8=2...(10) HB3 GLU 40 - HB2 GLU 56 OK 28 100 - 28 - 1360/3.0=4, 1855/1.8=3...(15) HB2 LYS 80 - HB2 GLU 56 OK 25 99 - 26 - 1855/1.8=2, 1862/3.0=2...(7) HB2 LYS 80 - HB3 ARG 36 OK 18 89 - 21 - 2638=2, 1855/1.8=2...(5) HB3 LYS 26 - HB2 GLU 56 OK 13 98 - 14 - 1855/1.8=1, 1.8/8319=1 HG2 PRO 43 - HB2 GLU 56 OK 13 78 - 16 - 1517=2, 2.3/1509=1...(5) HG LEU 41 - HB2 GLU 56 OK 12 100 - 12 - 2.1/7820=1, 2.1/7985=1 HB3 MET 27 - HB2 GLU 56 OK 11 97 - 11 - 1836/3.0=1, ~1840=1...(4) HG LEU 41 - HB3 ARG 36 lone 9 91 - 10 - 2.1/7820=2, ~7815=1...(5) HB3 GLU 40 - HB3 ARG 36 lone 9 91 - 10 - ~7951=1, ~7953=1 HB3 ARG 25 - HB3 ARG 36 lone 8 89 - 8 - 649=1 HB3 ARG 65 - HB2 GLU 56 lone 7 85 - 9 - HB2 GLU 72 - HB2 GLU 56 lone 3 98 - 3 - HG2 PRO 43 - HB3 ARG 36 lone 3 66 - 5 - HB3 LYS 26 - HB3 ARG 36 lone 3 87 - 3 - HB3 MET 27 - HB3 ARG 36 lone 2 85 - 2 - HB2 GLU 72 - HB3 ARG 36 lone 1 87 - 1 - Peak 1848 from cnoeabs.peaks (8.36, 1.92, 28.49 ppm; 4.67 A): 2 out of 10 assignments used, quality = 1.00: * H ALA 57 + HB2 GLU 56 OK 100 100 - 100 - 4.4=100 H VAL 81 + HB2 GLU 56 OK 45 83 - 55 - 4.0/8323=9, 7152/4.4=8...(14) H MET 82 - HB2 GLU 56 OK 36 76 - 47 - 4.1/8323=8, 7158/4.4=7...(16) H ALA 57 - HB3 ARG 36 OK 35 91 - 39 - 6749/1.8=6, 3.6/1843=5...(11) H LEU 29 - HB2 GLU 56 OK 25 92 - 27 - 4.4/7645=4, 1856/1.8=3...(11) H GLU 40 - HB2 GLU 56 OK 22 57 - 39 - 3.0/1843=5, 6526/3.0=4...(15) H VAL 81 - HB3 ARG 36 OK 21 70 - 30 - 4.0/8323=4, 7148/3.0=4...(10) H GLU 40 - HB3 ARG 36 OK 15 47 - 32 - 6519/3.0=6, 7855/4.6=5...(10) H MET 82 - HB3 ARG 36 OK 13 64 - 21 - 4.1/8323=4, 7159/3.0=2...(7) H LEU 29 - HB3 ARG 36 poor 10 79 - 12 - 4.4/7645=3, 4.5/7661=1...(5) Peak 1849 from cnoeabs.peaks (3.57, 1.84, 28.49 ppm; 4.80 A): 3 out of 4 assignments used, quality = 0.94: * HA VAL 53 + HB3 GLU 56 OK 82 100 - 83 - 1774=26, 6727/3.9=19...(19) HA GLU 13 + HB3 GLU 56 OK 48 100 - 48 - 1841/1.8=12, 6727/3.9=10...(9) HA VAL 53 + HB2 ARG 36 OK 31 90 - 35 - 1774=10, 1841/1.8=7...(12) HA GLU 13 - HB2 ARG 36 lone 9 89 - 10 - 1841/1.8=2 Peak 1850 from cnoeabs.peaks (8.43, 1.84, 28.49 ppm; 4.14 A): 2 out of 8 assignments used, quality = 1.00: * H GLU 56 + HB3 GLU 56 OK 100 100 - 100 - 3.9=100 H ARG 63 + HB3 GLU 56 OK 46 100 - 46 - 6852=7, 1864/3.0=6...(13) H ARG 63 - HB2 ARG 36 OK 42 90 - 47 - 6852=8, 6856/4.8=7...(14) H GLU 56 - HB2 ARG 36 OK 36 90 - 41 - 6736=7, 3.0/1834=6...(13) H ARG 31 - HB3 GLU 56 OK 19 100 - 19 - 1842/1.8=3, 6746/4.4=3...(6) H ARG 31 - HB2 ARG 36 lone 9 89 - 10 - 1842/1.8=1 H ASP 85 - HB3 GLU 56 poor 9 68 - 12 - 6746/4.4=2, 1831/3.0=2...(6) H ASP 85 - HB2 ARG 36 lone 2 55 - 4 - Peak 1851 from cnoeabs.peaks (3.88, 1.84, 28.49 ppm; 4.11 A): 3 out of 14 assignments used, quality = 1.00: * HA GLU 56 + HB3 GLU 56 OK 100 100 - 100 - 3.0=100 HA GLU 56 + HB2 ARG 36 OK 52 90 - 58 - 1834=8, 3.9/1867=6...(26) HA GLU 40 + HB3 GLU 56 OK 45 98 - 47 - 1865/3.0=5, 1843/1.8=5...(23) HA2 GLY 52 - HB3 GLU 56 OK 29 99 - 29 - 6725/3.9=6, 6747/4.4=4...(10) HA VAL 67 - HB3 GLU 56 OK 25 95 - 26 - 2267/1.8=3, 1865/3.0=3...(14) HA VAL 67 - HB2 ARG 36 OK 24 81 - 30 - 2265/3.9=7, 3.0/1126=4...(10) HA GLU 40 - HB2 ARG 36 OK 18 85 - 22 - ~6519=4, ~7958=3...(7) HA LEU 20 - HB3 GLU 56 OK 12 97 - 12 - 1843/1.8=1, 6747/4.4=1...(4) HA LEU 20 - HB2 ARG 36 poor 10 84 - 12 - 3.8/7818=2, 381/7322=2...(6) HA GLU 14 - HB3 GLU 56 lone 8 95 - 9 - 7962/7325=1 HA2 GLY 52 - HB2 ARG 36 lone 7 88 - 8 - 8199/1774=1 HA GLU 14 - HB2 ARG 36 lone 5 81 - 7 - 7962/7325=3, 8968/7322=1 HB2 SER 46 - HB3 GLU 56 lone 2 68 - 3 - HB2 SER 46 - HB2 ARG 36 lone 1 55 - 2 - Peak 1852 from cnoeabs.peaks (1.92, 1.84, 28.49 ppm; 2.79 A): 2 out of 28 assignments used, quality = 1.00: * HB2 GLU 56 + HB3 GLU 56 OK 100 100 - 100 - 1.8=100 HB3 ARG 36 + HB2 ARG 36 OK 89 89 - 100 - 1.8=100 HB3 ARG 36 - HB3 GLU 56 OK 40 100 - 41 - 1137=5, 3.0/1117=4...(24) HB2 GLU 56 - HB2 ARG 36 OK 37 90 - 41 - 1845=5, 3.0/1867=4...(21) HB VAL 81 - HB3 GLU 56 OK 33 96 - 35 - ~8320=4, 2.1/8322=4...(19) HB2 MET 59 - HB3 GLU 56 OK 25 85 - 30 - ~1915=3, 1906/3.0=3...(15) HB2 ARG 25 - HB3 GLU 56 OK 18 100 - 18 - 1.8/1855=2, ~649=2...(7) QE MET 59 - HB3 GLU 56 OK 18 92 - 20 - 1942/1.8=5, 8377/3.0=3...(8) HB3 LYS 80 - HB3 GLU 56 OK 13 76 - 17 - 1.8/1855=2, ~1847=1...(4) HB VAL 81 - HB2 ARG 36 OK 13 82 - 15 - 2732/3.0=2, 2.1/8322=2...(4) QE MET 42 - HB3 GLU 56 OK 11 96 - 11 - 7997/4.4=2, 8007/1774=1 HB2 PRO 43 - HB3 GLU 56 OK 11 97 - 11 - HB3 LYS 80 - HB2 ARG 36 OK 10 62 - 16 - 1.8/1855=1, 1118/3.0=1 HB VAL 69 - HB3 GLU 56 poor 9 81 - 11 - 2.1/8322=2, 2657/4.4=1...(4) HG3 PRO 11 - HB3 GLU 56 poor 9 65 - 13 - 2.3/1854=2, ~1846=1 HB VAL 67 - HB3 GLU 56 poor 8 81 - 10 - 2272/3.0=2 HB VAL 67 - HB2 ARG 36 poor 7 66 - 10 - 2271/3.9=3, 4.0/1126=1 QE MET 82 - HB3 GLU 56 lone 6 100 - 6 - 8917/3.0=1 HB2 ARG 25 - HB2 ARG 36 lone 6 90 - 6 - QE MET 42 - HB2 ARG 36 lone 5 82 - 6 - 7993/4.6=2 QE MET 59 - HB2 ARG 36 lone 4 78 - 5 - 1942/1.8=1 HB2 MET 59 - HB2 ARG 36 lone 4 70 - 5 - HB VAL 69 - HB2 ARG 36 lone 3 66 - 5 - HB2 PRO 43 - HB2 ARG 36 lone 3 83 - 4 - HG3 PRO 11 - HB2 ARG 36 lone 3 53 - 6 - HB ILE 33 - HB3 GLU 56 lone 3 85 - 3 - HB ILE 33 - HB2 ARG 36 lone 3 70 - 4 - QE MET 82 - HB2 ARG 36 lone 2 89 - 3 - Peak 1853 from cnoeabs.peaks (1.84, 1.84, 28.49 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 56 + HB3 GLU 56 OK 100 100 - 100 HB2 ARG 36 + HB2 ARG 36 OK 87 87 - 100 Peak 1854 from cnoeabs.peaks (2.25, 1.84, 28.49 ppm; 3.76 A): 2 out of 16 assignments used, quality = 1.00: * HG2 GLU 56 + HB3 GLU 56 OK 100 100 - 100 - 3.0=100 HG2 GLU 56 + HB2 ARG 36 OK 48 90 - 54 - 1860=9, 1.8/1867=9...(24) HB2 PRO 11 - HB3 GLU 56 OK 29 100 - 29 - 1846/1.8=4, 1868/3.0=4...(10) HB3 MET 42 - HB3 GLU 56 OK 23 78 - 29 - 1860=4, 1868/3.0=3...(13) HG2 GLU 64 - HB3 GLU 56 OK 14 65 - 22 - 4.9/6866=3, 1.8/2135=2...(9) HB VAL 78 - HB3 GLU 56 OK 11 73 - 15 - 6750/4.4=2, 1846/1.8=2...(6) HG3 GLU 49 - HB3 GLU 56 lone 9 89 - 10 - 6737/3.9=1, 1846/1.8=1...(4) HG2 GLN 71 - HB3 GLU 56 lone 8 83 - 10 - 6737/3.9=1, 1846/1.8=1 HB2 PRO 11 - HB2 ARG 36 lone 7 88 - 8 - ~8940=2, 1846/1.8=1 HB2 ARG 16 - HB3 GLU 56 poor 7 60 - 12 - 1846/1.8=1, 1835/3.0=1 HG2 GLU 64 - HB2 ARG 36 poor 7 53 - 13 - 4.9/6866=3, 2125/4.8=2...(5) HB3 MET 42 - HB2 ARG 36 lone 5 64 - 8 - HB VAL 78 - HB2 ARG 36 lone 4 60 - 6 - HB2 ARG 16 - HB2 ARG 36 lone 2 48 - 5 - ~1125=1 HG2 GLN 71 - HB2 ARG 36 lone 2 68 - 3 - HG3 GLU 49 - HB2 ARG 36 lone 2 74 - 2 - Peak 1855 from cnoeabs.peaks (2.04, 1.84, 28.49 ppm; 3.18 A): 1 out of 20 assignments used, quality = 1.00: * HG3 GLU 56 + HB3 GLU 56 OK 100 100 - 100 - 3.0=100 HG3 GLU 56 - HB2 ARG 36 OK 39 90 - 43 - 1867=8, 1.8/1860=5...(19) HB3 GLU 40 - HB3 GLU 56 OK 28 100 - 28 - 1360/3.0=4, 1847/1.8=3...(14) HB3 ARG 65 - HB2 ARG 36 OK 28 70 - 40 - 2163/3.6=3, 1847/1.8=3...(22) HB3 ARG 25 - HB3 GLU 56 OK 25 99 - 25 - 649/1.8=4, 1862/3.0=2...(10) HB2 LYS 80 - HB3 GLU 56 OK 24 99 - 24 - 1847/1.8=2, 1862/3.0=2...(8) HB2 LYS 80 - HB2 ARG 36 OK 17 87 - 19 - 2638/1.8=2, 2641/3.0=1...(4) HB3 LYS 26 - HB3 GLU 56 OK 12 98 - 13 - 1847/1.8=1, 1.8/8318=1...(4) HG LEU 41 - HB3 GLU 56 OK 11 100 - 11 - 1847/1.8=1, ~7820=1 HG2 PRO 43 - HB3 GLU 56 OK 10 78 - 13 - 1847/1.8=1 HB3 MET 27 - HB3 GLU 56 OK 10 97 - 11 - 1836/3.0=1, ~1840=1...(4) HB3 GLU 40 - HB2 ARG 36 lone 9 89 - 10 - ~7951=1, ~7953=1 HG LEU 41 - HB2 ARG 36 lone 8 90 - 9 - ~7820=1, 2.1/7817=1...(4) HB3 ARG 65 - HB3 GLU 56 lone 8 85 - 9 - HB3 ARG 25 - HB2 ARG 36 lone 6 87 - 7 - 649/1.8=1 HB2 GLU 72 - HB3 GLU 56 lone 3 98 - 3 - HG2 PRO 43 - HB2 ARG 36 lone 2 64 - 4 - HB3 LYS 26 - HB2 ARG 36 lone 2 85 - 2 - HB3 MET 27 - HB2 ARG 36 lone 1 83 - 2 - HB2 GLU 72 - HB2 ARG 36 lone 1 85 - 1 - Peak 1856 from cnoeabs.peaks (8.36, 1.84, 28.49 ppm; 4.57 A): 1 out of 10 assignments used, quality = 1.00: * H ALA 57 + HB3 GLU 56 OK 100 100 - 100 - 4.4=100 H VAL 81 - HB3 GLU 56 OK 43 83 - 53 - 4.0/8322=9, 7152/4.4=8...(15) H ALA 57 - HB2 ARG 36 OK 35 90 - 40 - 6749=7, 3.6/1834=6...(11) H MET 82 - HB3 GLU 56 OK 31 76 - 41 - 4.1/8322=8, 4.1/8322=7...(11) H LEU 29 - HB3 GLU 56 OK 24 92 - 26 - 1848/1.8=3, 3.0/866=3...(11) H GLU 40 - HB3 GLU 56 OK 21 57 - 36 - 3.0/1851=5, 6526/3.0=4...(14) H VAL 81 - HB2 ARG 36 OK 20 68 - 28 - 4.0/8322=4, 7148/3.0=4...(9) H GLU 40 - HB2 ARG 36 OK 12 46 - 27 - 6519/3.0=5, 7855/4.6=5...(8) H MET 82 - HB2 ARG 36 OK 11 62 - 17 - 4.1/8322=4, 4.1/8322=2...(5) H LEU 29 - HB2 ARG 36 poor 8 78 - 11 - 4.4/906=1, 4.1/882=1...(7) Peak 1857 from cnoeabs.peaks (8.43, 2.25, 34.79 ppm; 3.92 A): 4 out of 8 assignments used, quality = 0.89: * H GLU 56 + HG2 GLU 56 OK 79 100 - 79 - 5.1=46, 1864/1.8=19...(12) H ARG 63 + HG2 GLU 56 OK 28 100 - 28 - 1864/1.8=7, 6852/3.0=6...(8) H GLU 56 + HB3 MET 42 OK 15 78 - 20 - 6737=4, 3.0/1835=3...(9) H ARG 31 + HG2 GLU 56 OK 13 100 - 13 - 1864/1.8=3, 1842/3.0=2...(4) H ARG 63 - HB3 MET 42 lone 7 78 - 9 - 6853/1.8=2, 4.6/6873=2 H ASP 85 - HG2 GLU 56 lone 7 68 - 10 - 6737=2, 1864/1.8=2...(4) H ARG 31 - HB3 MET 42 lone 5 77 - 6 - 6372/1.8=1 H ASP 85 - HB3 MET 42 lone 1 46 - 3 - Peak 1858 from cnoeabs.peaks (3.88, 2.25, 34.79 ppm; 4.22 A): 1 out of 14 assignments used, quality = 1.00: * HA GLU 56 + HG2 GLU 56 OK 100 100 - 100 - 3.9=100 HA GLU 40 - HG2 GLU 56 OK 35 98 - 36 - 1865/1.8=7, 1835=5...(12) HA2 GLY 52 - HG2 GLU 56 OK 23 99 - 24 - 1865/1.8=4, 6725/5.1=4...(9) HA GLU 56 - HB3 MET 42 OK 23 78 - 29 - 7999/3.8=5, 1835=4...(11) HA VAL 67 - HG2 GLU 56 OK 17 95 - 18 - 1865/1.8=3, 2267/3.0=3...(7) HA GLU 40 - HB3 MET 42 OK 14 73 - 19 - 7999/3.8=11, 4.5/8041=2, 1835=2 HA VAL 67 - HB3 MET 42 poor 8 69 - 12 - 7999/3.8=4, 2267/4.3=1 HA LEU 20 - HG2 GLU 56 lone 7 97 - 7 - 1865/1.8=1, 1843/3.0=1 HA GLU 14 - HG2 GLU 56 lone 6 95 - 6 - 1865/1.8=1 HA2 GLY 52 - HB3 MET 42 lone 4 76 - 5 - HA GLU 14 - HB3 MET 42 lone 3 69 - 4 - 7999/3.8=1 HA LEU 20 - HB3 MET 42 lone 2 72 - 3 - HB2 SER 46 - HG2 GLU 56 lone 2 68 - 3 - HB2 SER 46 - HB3 MET 42 lone 2 46 - 4 - 3.9/8085=3 Peak 1859 from cnoeabs.peaks (1.92, 2.25, 34.79 ppm; 3.26 A): 2 out of 28 assignments used, quality = 1.00: * HB2 GLU 56 + HG2 GLU 56 OK 100 100 - 100 - 3.0=100 QE MET 42 + HB3 MET 42 OK 51 70 - 73 - 4.3=45, 1466/3.0=13...(11) HB VAL 81 - HG2 GLU 56 OK 43 96 - 45 - 2.1/8321=10, ~8320=8...(15) HB3 ARG 36 - HG2 GLU 56 OK 41 100 - 41 - 1.8/1860=6, 1846=5...(17) QE MET 82 - HB3 MET 42 OK 37 77 - 48 - 8923/3.0=19, 8917=8...(12) HB2 ARG 25 - HG2 GLU 56 OK 24 100 - 24 - 1.8/1862=3, 3.0/8308=3...(10) HB2 GLU 56 - HB3 MET 42 OK 19 78 - 24 - 1846=3, 3.0/1868=3...(10) HB3 LYS 80 - HG2 GLU 56 OK 18 76 - 23 - 1.8/1862=3, 1866/1.8=2...(5) HB2 MET 59 - HG2 GLU 56 OK 17 85 - 20 - 1906/3.9=4, ~1922=2...(11) QE MET 42 - HG2 GLU 56 OK 16 96 - 16 - 1468=2, 1866/1.8=1...(4) QE MET 59 - HG2 GLU 56 OK 15 92 - 17 - 8377/3.9=4, 1942/3.0=4...(7) HB2 PRO 43 - HG2 GLU 56 OK 14 97 - 14 - 1866/1.8=1, 1906/3.9=1 HG3 PRO 11 - HG2 GLU 56 OK 13 65 - 19 - 2.3/50=2, ~1868=2, 66=2...(10) HB VAL 81 - HB3 MET 42 OK 12 70 - 18 - 2730/4.8=4, 2.1/8321=3...(4) HB VAL 69 - HG2 GLU 56 OK 12 81 - 15 - 2.1/8321=3, ~8320=3...(5) QE MET 82 - HG2 GLU 56 OK 10 100 - 10 - 8917=2 HB3 LYS 80 - HB3 MET 42 poor 9 52 - 17 - ~8037=2, 1.8/1862=2...(5) HG3 PRO 11 - HB3 MET 42 poor 8 44 - 19 - ~8001=2, ~8004=2...(9) HB2 PRO 43 - HB3 MET 42 poor 8 71 - 11 - 6563/3.8=2, ~8013=2...(5) HB VAL 67 - HG2 GLU 56 lone 7 81 - 9 - 2272/3.9=2, 3.0/1858=1, ~1865=1 HB2 ARG 25 - HB3 MET 42 lone 6 78 - 8 - 1505/4.8=2, 1485/4.8=1 HB2 MET 59 - HB3 MET 42 lone 6 59 - 10 - 1505/4.8=3, 1506/4.8=1 HB ILE 33 - HB3 MET 42 lone 6 59 - 9 - 1464/3.0=1 HB3 ARG 36 - HB3 MET 42 lone 5 77 - 6 - HB VAL 67 - HB3 MET 42 lone 3 56 - 6 - HB ILE 33 - HG2 GLU 56 lone 3 85 - 4 - QE MET 59 - HB3 MET 42 lone 3 66 - 5 - HB VAL 69 - HB3 MET 42 lone 2 56 - 4 - Peak 1860 from cnoeabs.peaks (1.84, 2.25, 34.79 ppm; 3.52 A): 2 out of 14 assignments used, quality = 1.00: * HB3 GLU 56 + HG2 GLU 56 OK 100 100 - 100 - 3.0=100 HB2 ARG 36 + HG2 GLU 56 OK 48 99 - 48 - 1867/1.8=8, 1854=7...(22) HB3 GLU 56 - HB3 MET 42 OK 20 78 - 26 - 1854=3, 3.0/1868=3...(12) HG2 ARG 63 - HG2 GLU 56 OK 19 83 - 23 - 1867/1.8=3, 4.7/1857=3...(10) HB2 LEU 29 - HG2 GLU 56 OK 17 97 - 18 - 1867/1.8=3, 1834/3.9=2...(6) HG LEU 29 - HG2 GLU 56 OK 17 99 - 17 - 1867/1.8=3, ~7645=2...(5) HB3 GLU 64 - HG2 GLU 56 OK 15 87 - 17 - 1867/1.8=2, 2122=2...(6) HB3 GLU 64 - HB3 MET 42 OK 13 61 - 21 - 2122=3, 1.8/2114=3...(7) HB2 ARG 36 - HB3 MET 42 lone 5 75 - 6 - HG LEU 29 - HB3 MET 42 lone 4 74 - 5 - HG2 ARG 63 - HB3 MET 42 lone 3 57 - 6 - HB2 LEU 29 - HB3 MET 42 lone 3 72 - 5 - HB3 ARG 66 - HG2 GLU 56 lone 2 60 - 3 - HB3 ARG 66 - HB3 MET 42 lone 1 40 - 2 - Peak 1861 from cnoeabs.peaks (2.25, 2.25, 34.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 56 + HG2 GLU 56 OK 100 100 - 100 HB3 MET 42 + HB3 MET 42 OK 54 54 - 100 Peak 1862 from cnoeabs.peaks (2.04, 2.25, 34.79 ppm; 2.69 A): 1 out of 20 assignments used, quality = 1.00: * HG3 GLU 56 + HG2 GLU 56 OK 100 100 - 100 - 1.8=100 HB3 ARG 25 - HG2 GLU 56 OK 16 99 - 16 - 3.0/8308=2, 649/3.0=2...(7) HB2 LYS 80 - HG2 GLU 56 OK 16 99 - 16 - 1847/3.0=1, 1855/3.0=1 HG LEU 41 - HB3 MET 42 OK 15 78 - 19 - ~7981=3, ~7972=2...(9) HB3 GLU 40 - HG2 GLU 56 OK 15 100 - 15 - 1360/3.9=2, 2.9/1858=2...(6) HG3 GLU 56 - HB3 MET 42 OK 13 78 - 17 - 1868=4, ~1445=1...(4) HB2 LYS 80 - HB3 MET 42 poor 8 75 - 11 - 2642/1.8=1 HB3 LYS 26 - HG2 GLU 56 lone 8 98 - 8 - HG LEU 41 - HG2 GLU 56 lone 7 100 - 7 - HG2 PRO 43 - HG2 GLU 56 lone 6 78 - 7 - HB3 MET 27 - HG2 GLU 56 lone 4 97 - 5 - HB3 ARG 65 - HG2 GLU 56 lone 4 85 - 5 - HG2 PRO 43 - HB3 MET 42 lone 3 54 - 6 - 6555/3.8=1, ~8013=1 HB3 ARG 25 - HB3 MET 42 lone 3 75 - 4 - HB2 GLU 72 - HG2 GLU 56 lone 2 98 - 2 - HB3 GLU 40 - HB3 MET 42 lone 2 77 - 3 - 6555/3.8=1 HB3 LYS 26 - HB3 MET 42 lone 2 73 - 2 - HB3 ARG 65 - HB3 MET 42 lone 1 59 - 2 - HB2 GLU 72 - HB3 MET 42 lone 1 73 - 2 - HB3 MET 27 - HB3 MET 42 lone 1 71 - 2 - Peak 1863 from cnoeabs.peaks (8.36, 2.25, 34.79 ppm; 5.05 A): 5 out of 10 assignments used, quality = 0.94: * H ALA 57 + HG2 GLU 56 OK 71 100 - 71 - 6746/5.1=19, 6750=17...(13) H VAL 81 + HG2 GLU 56 OK 47 83 - 56 - 4.0/8321=14, 4.0/8321=10...(17) H MET 82 + HG2 GLU 56 OK 34 76 - 44 - 4.1/8321=14, 4.1/8321=10...(10) H ALA 57 + HB3 MET 42 OK 24 78 - 31 - 7997/4.3=7, 6750=6...(7) H GLU 40 + HG2 GLU 56 OK 24 57 - 41 - 3.0/1858=6, ~1865=6...(16) H LEU 29 - HG2 GLU 56 OK 23 92 - 25 - 1870/1.8=4, 1856/3.0=3...(9) H MET 82 - HB3 MET 42 OK 20 52 - 39 - 7997/4.3=13, 7154/4.8=7...(6) H VAL 81 - HB3 MET 42 OK 18 57 - 32 - 7135/4.8=7, 7989/3.8=5...(8) H GLU 40 - HB3 MET 42 OK 10 38 - 28 - 7926/3.8=12, 3.6/7934=8...(4) H LEU 29 - HB3 MET 42 lone 6 66 - 9 - 7997/4.3=3 Peak 1864 from cnoeabs.peaks (8.43, 2.04, 34.79 ppm; 4.43 A): 3 out of 4 assignments used, quality = 0.93: * H GLU 56 + HG3 GLU 56 OK 88 100 - 88 - 5.1=66, 1857/1.8=23...(12) H ARG 63 + HG3 GLU 56 OK 32 100 - 33 - 1857/1.8=8, 6852/3.0=7...(7) H ARG 31 + HG3 GLU 56 OK 14 100 - 14 - 1857/1.8=4, 1842/3.0=3...(4) H ASP 85 - HG3 GLU 56 poor 8 68 - 11 - 1857/1.8=2, 1831/3.9=2...(5) Peak 1865 from cnoeabs.peaks (3.88, 2.04, 34.79 ppm; 4.37 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 56 + HG3 GLU 56 OK 100 100 - 100 - 3.9=100 HA GLU 40 - HG3 GLU 56 OK 38 98 - 39 - 1858/1.8=6, 1851/3.0=4...(16) HA2 GLY 52 - HG3 GLU 56 OK 24 99 - 24 - 6725/5.1=5, 1858/1.8=4...(8) HA VAL 67 - HG3 GLU 56 OK 19 95 - 20 - 2267/3.0=3, 1858/1.8=3...(8) HA LEU 20 - HG3 GLU 56 lone 7 97 - 7 - 1843/3.0=1, 1851/3.0=1 HA GLU 14 - HG3 GLU 56 lone 6 95 - 6 - HB2 SER 46 - HG3 GLU 56 lone 1 68 - 2 - Peak 1866 from cnoeabs.peaks (1.92, 2.04, 34.79 ppm; 3.52 A): 3 out of 14 assignments used, quality = 1.00: * HB2 GLU 56 + HG3 GLU 56 OK 100 100 - 100 - 3.0=100 HB VAL 81 + HG3 GLU 56 OK 51 96 - 54 - 2.1/8320=15, 2.1/8320=10...(18) HB3 ARG 36 + HG3 GLU 56 OK 50 100 - 50 - 1.8/1867=8, 1847=5...(22) HB2 ARG 25 - HG3 GLU 56 OK 29 100 - 29 - 3.0/8309=4, 640=3...(15) HB3 LYS 80 - HG3 GLU 56 OK 22 76 - 30 - 3.5/8326=2, 4.7/7140=2...(13) HB2 MET 59 - HG3 GLU 56 OK 20 85 - 24 - 1906/3.9=5, ~1922=3...(11) QE MET 59 - HG3 GLU 56 OK 17 92 - 19 - 8377/3.9=5, 1942/3.0=5...(7) QE MET 42 - HG3 GLU 56 OK 16 96 - 17 - 1468/1.8=2, 4.3/1868=2...(6) HB2 PRO 43 - HG3 GLU 56 OK 16 97 - 16 - 1906/3.9=1, 2.3/8309=1 HB VAL 69 - HG3 GLU 56 OK 15 81 - 19 - 2.1/8320=5, ~8321=2...(7) HG3 PRO 11 - HG3 GLU 56 OK 14 65 - 21 - 2.3/1868=4, 66/1.8=2...(10) QE MET 82 - HG3 GLU 56 OK 11 100 - 11 - 8917/1.8=2, 8916/8320=1...(4) HB VAL 67 - HG3 GLU 56 poor 9 81 - 11 - 3.0/1865=2, 2272/3.9=2 HB ILE 33 - HG3 GLU 56 lone 4 85 - 4 - Peak 1867 from cnoeabs.peaks (1.84, 2.04, 34.79 ppm; 3.63 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLU 56 + HG3 GLU 56 OK 100 100 - 100 - 3.0=100 HB2 ARG 36 + HG3 GLU 56 OK 51 99 - 52 - 1860/1.8=7, 1855=6...(23) HG2 ARG 63 - HG3 GLU 56 OK 21 83 - 25 - 4.7/1864=3, 1.8/8316=3...(11) HB2 LEU 29 - HG3 GLU 56 OK 18 97 - 19 - 1860/1.8=2, 1834/3.9=2...(7) HG LEU 29 - HG3 GLU 56 OK 18 99 - 18 - 1860/1.8=2, ~7645=2...(8) HB3 GLU 64 - HG3 GLU 56 OK 14 87 - 16 - 2122/1.8=2, ~2114=2...(5) HB3 ARG 66 - HG3 GLU 56 lone 2 60 - 3 - Peak 1868 from cnoeabs.peaks (2.25, 2.04, 34.79 ppm; 2.75 A): 1 out of 8 assignments used, quality = 1.00: * HG2 GLU 56 + HG3 GLU 56 OK 100 100 - 100 - 1.8=100 HB2 PRO 11 - HG3 GLU 56 OK 15 100 - 15 - 1854/3.0=2, 1846/3.0=2...(4) HB3 MET 42 - HG3 GLU 56 OK 13 78 - 17 - 1862=3, ~1445=1...(6) HG2 GLU 64 - HG3 GLU 56 lone 5 65 - 7 - HB VAL 78 - HG3 GLU 56 lone 5 73 - 6 - HG3 GLU 49 - HG3 GLU 56 lone 4 89 - 5 - HG2 GLN 71 - HG3 GLU 56 lone 4 83 - 4 - HB2 ARG 16 - HG3 GLU 56 lone 3 60 - 5 - Peak 1869 from cnoeabs.peaks (2.04, 2.04, 34.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 56 + HG3 GLU 56 OK 100 100 - 100 Peak 1870 from cnoeabs.peaks (8.36, 2.04, 34.79 ppm; 5.89 A): 3 out of 5 assignments used, quality = 0.94: * H ALA 57 + HG3 GLU 56 OK 75 100 - 75 - 6746/5.1=24, 6749/3.0=18...(15) H VAL 81 + HG3 GLU 56 OK 58 83 - 71 - 4.0/8320=22, 4.0/8320=15...(18) H MET 82 + HG3 GLU 56 OK 44 76 - 59 - 4.1/8320=22, 4.1/8320=15...(10) H GLU 40 - HG3 GLU 56 OK 31 57 - 54 - 3.0/1865=9, ~1858=5...(19) H LEU 29 - HG3 GLU 56 OK 29 92 - 31 - 1863/1.8=4, 4.1/1867=4...(10) Peak 1871 from cnoeabs.peaks (8.36, 3.76, 55.21 ppm; 3.84 A): 1 out of 5 assignments used, quality = 1.00: * H ALA 57 + HA ALA 57 OK 100 100 - 100 - 3.0=100 H VAL 81 - HA ALA 57 OK 38 83 - 46 - 7152/3.0=8, 1879/2.1=8...(16) H MET 82 - HA ALA 57 OK 25 76 - 33 - 7158/3.0=7, 1879/2.1=6...(11) H LEU 29 - HA ALA 57 OK 13 92 - 14 - 4.3/1876=4, 1879/2.1=2...(5) H GLU 40 - HA ALA 57 poor 9 57 - 16 - 6519=2, ~6747=2...(7) Peak 1872 from cnoeabs.peaks (3.76, 3.76, 55.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 57 + HA ALA 57 OK 100 100 - 100 Peak 1873 from cnoeabs.peaks (0.43, 3.76, 55.21 ppm; 3.09 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 57 + HA ALA 57 OK 100 100 - 100 - 2.1=100 Peak 1874 from cnoeabs.peaks (7.36, 3.76, 55.21 ppm; 5.23 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 58 + HA ALA 57 OK 100 100 - 100 - 3.6=100 H GLU 64 - HA ALA 57 OK 21 73 - 29 - 6754/3.0=8, 1882/2.1=7...(7) HE ARG 66 - HA ALA 57 poor 9 83 - 11 - 1882/2.1=4, 6754/3.0=3 Peak 1875 from cnoeabs.peaks (7.98, 3.76, 55.21 ppm; 4.56 A): 2 out of 3 assignments used, quality = 0.96: * H TYR 60 + HA ALA 57 OK 85 100 - 85 - 6786=26, 4.0/1877=22...(13) H ALA 77 + HA ALA 57 OK 70 89 - 79 - 8801/2.1=28, ~8805=26...(16) H GLY 44 - HA ALA 57 OK 18 93 - 19 - 8356/2.1=5, 6767/3.6=3...(6) Peak 1876 from cnoeabs.peaks (3.01, 3.76, 55.21 ppm; 4.41 A): 2 out of 4 assignments used, quality = 0.86: * HB2 TYR 60 + HA ALA 57 OK 81 100 - 81 - 1.8/1877=32, 4.4/8350=21...(14) HB2 ASN 28 + HA ALA 57 OK 25 97 - 25 - ~861=3, 1958=3...(11) HB3 ASN 12 - HA ALA 57 lone 8 100 - 8 - 3.5/8351=2 HE3 LYS 26 - HA ALA 57 lone 5 57 - 9 - 3.0/8331=2, 3.0/8331=2...(5) Peak 1877 from cnoeabs.peaks (3.10, 3.76, 55.21 ppm; 4.35 A): 2 out of 3 assignments used, quality = 0.82: * HB3 TYR 60 + HA ALA 57 OK 79 100 - 79 - 1.8/1876=26, 4.4/8350=20...(14) HD2 ARG 63 + HA ALA 57 OK 17 95 - 18 - 8488/8349=2, 1962/1876=2...(9) HB3 HIS 3 - HA ALA 57 lone 3 100 - 3 - Peak 1878 from cnoeabs.peaks (3.96, 0.43, 16.07 ppm; 3.88 A): 5 out of 6 assignments used, quality = 0.89: * HA CYS 54 + QB ALA 57 OK 74 100 - 74 - 1800=50, 1799/2.9=13...(14) HA LYS 37 + QB ALA 57 OK 35 87 - 41 - 6743/2.9=5, 3.0/8337=5...(16) HA GLU 49 + QB ALA 57 OK 16 100 - 16 - 6743/2.9=3, 6757/3.6=2...(7) HA LEU 17 + QB ALA 57 OK 13 99 - 13 - 6743/2.9=2, 6757/3.6=2...(4) HA GLU 72 + QB ALA 57 OK 11 93 - 11 - 7019/8748=2, 7556/7582=2...(5) HA ARG 16 - QB ALA 57 poor 8 73 - 11 - 7556/7582=2, 6743/2.9=1 Peak 1879 from cnoeabs.peaks (8.36, 0.43, 16.07 ppm; 3.24 A): 1 out of 5 assignments used, quality = 1.00: * H ALA 57 + QB ALA 57 OK 100 100 - 100 - 2.9=100 H VAL 81 - QB ALA 57 OK 31 83 - 38 - 4.0/8614=7, 7152/2.9=6...(12) H MET 82 - QB ALA 57 OK 23 76 - 31 - 4.1/8614=6, 7158/2.9=6...(9) H LEU 29 - QB ALA 57 poor 9 92 - 10 - 7568/7582=2, 1871/2.1=2...(4) H GLU 40 - QB ALA 57 poor 7 57 - 12 - 4.6/8354=1, 1871/2.1=1...(4) Peak 1880 from cnoeabs.peaks (3.76, 0.43, 16.07 ppm; 3.16 A): 1 out of 6 assignments used, quality = 1.00: * HA ALA 57 + QB ALA 57 OK 100 100 - 100 - 2.1=100 HA VAL 81 - QB ALA 57 OK 34 71 - 47 - 3.2/8614=8, 3.2/8340=6...(23) HA LEU 35 - QB ALA 57 OK 16 100 - 16 - 3.0/8339=4, 6752/2.9=2...(4) HA ARG 36 - QB ALA 57 OK 15 95 - 16 - 6752/2.9=2, 3.6/8352=1...(4) HA3 GLY 32 - QB ALA 57 lone 8 78 - 10 - 3.5/8353=2, 1.8/8341=2 HA ILE 19 - QB ALA 57 lone 6 81 - 8 - Peak 1881 from cnoeabs.peaks (0.43, 0.43, 16.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 57 + QB ALA 57 OK 100 100 - 100 Peak 1882 from cnoeabs.peaks (7.36, 0.43, 16.07 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 58 + QB ALA 57 OK 100 100 - 100 - 3.6=100 H GLU 64 - QB ALA 57 OK 17 73 - 23 - 6754/2.9=5, 7563/7582=3...(9) HE ARG 66 - QB ALA 57 poor 9 83 - 11 - 6754/2.9=2, 1889/4.8=1...(6) Peak 1883 from cnoeabs.peaks (7.36, 3.70, 46.46 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 58 + HA2 GLY 58 OK 100 100 - 100 - 3.0=100 H GLU 64 - HA2 GLY 58 OK 13 73 - 18 - 1889/1.8=5, 6773/3.6=4...(6) HE ARG 66 - HA2 GLY 58 poor 10 83 - 12 - 1889/1.8=3, 6773/3.6=2...(4) Peak 1884 from cnoeabs.peaks (3.70, 3.70, 46.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 58 + HA2 GLY 58 OK 100 100 - 100 Peak 1885 from cnoeabs.peaks (3.84, 3.70, 46.46 ppm; 2.93 A): 1 out of 6 assignments used, quality = 1.00: * HA3 GLY 58 + HA2 GLY 58 OK 100 100 - 100 - 1.8=100 HA THR 55 - HA2 GLY 58 OK 12 81 - 15 - 1818/3.0=5, 6769/3.6=3...(4) HA ARG 65 - HA2 GLY 58 OK 11 100 - 11 - 6765/3.0=2, 6775/3.6=2...(4) HA GLN 71 - HA2 GLY 58 lone 6 97 - 6 - HB3 SER 86 - HA2 GLY 58 lone 2 90 - 2 - HB2 SER 86 - HA2 GLY 58 lone 2 89 - 2 - Peak 1886 from cnoeabs.peaks (7.61, 3.70, 46.46 ppm; 4.58 A): 1 out of 4 assignments used, quality = 1.00: * H MET 59 + HA2 GLY 58 OK 100 100 - 100 - 3.6=100 H MET 27 - HA2 GLY 58 OK 40 95 - 42 - 5.5/7559=14, 6766/3.0=11...(8) HD22 ASN 12 - HA2 GLY 58 OK 14 100 - 13 - 6766/3.0=3, 1892/1.8=3...(4) HE22 GLN 83 - HA2 GLY 58 lone 10 97 - 10 - 6766/3.0=2, 1892/1.8=2 Peak 1887 from cnoeabs.peaks (7.21, 3.70, 46.46 ppm; 5.22 A): 3 out of 3 assignments used, quality = 0.92: * H ALA 61 + HA2 GLY 58 OK 88 100 - 88 - 6806=27, 8452/4.8=26...(13) H LYS 37 + HA2 GLY 58 OK 21 87 - 24 - 6783/3.6=8, 1893/1.8=6...(5) HE ARG 16 + HA2 GLY 58 OK 11 83 - 13 - 6783/3.6=4, 1893/1.8=3 Peak 1888 from cnoeabs.peaks (1.39, 3.70, 46.46 ppm; 4.48 A): 6 out of 7 assignments used, quality = 0.90: * QB ALA 61 + HA2 GLY 58 OK 78 100 - 78 - 1981=24, 2.9/1887=19...(13) QB ALA 48 + HA2 GLY 58 OK 18 95 - 19 - 1894/1.8=4, 1981=4...(6) HG2 LYS 80 + HA2 GLY 58 OK 18 100 - 18 - 1894/1.8=4, 8609/8618=4...(6) HG2 LYS 26 + HA2 GLY 58 OK 16 95 - 16 - 1894/1.8=4, ~1894=3...(6) HG3 LYS 26 + HA2 GLY 58 OK 16 95 - 16 - 1894/1.8=4, ~1894=3...(6) HB3 LEU 20 + HA2 GLY 58 OK 10 78 - 13 - 3.1/7420=3, 1894/1.8=2...(5) HG LEU 35 - HA2 GLY 58 lone 3 68 - 5 - Peak 1889 from cnoeabs.peaks (7.36, 3.84, 46.46 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 58 + HA3 GLY 58 OK 100 100 - 100 - 3.0=100 H GLU 64 - HA3 GLY 58 OK 17 73 - 23 - 6773/3.6=4, 8498=4...(7) HE ARG 66 - HA3 GLY 58 poor 10 83 - 12 - 1883/1.8=3, 6773/3.6=2...(5) Peak 1890 from cnoeabs.peaks (3.70, 3.84, 46.46 ppm; 2.93 A): 1 out of 4 assignments used, quality = 1.00: * HA2 GLY 58 + HA3 GLY 58 OK 100 100 - 100 - 1.8=100 HD2 PRO 11 - HA3 GLY 58 lone 7 93 - 8 - 6774/3.6=1, 6764/3.0=1 HA ALA 39 - HA3 GLY 58 lone 7 100 - 7 - 6764/3.0=2, 6774/3.6=1 HA GLU 75 - HA3 GLY 58 lone 6 71 - 8 - 3.0/7033=2, 3.0/8367=1...(4) Peak 1891 from cnoeabs.peaks (3.84, 3.84, 46.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 58 + HA3 GLY 58 OK 100 100 - 100 Peak 1892 from cnoeabs.peaks (7.61, 3.84, 46.46 ppm; 4.48 A): 1 out of 4 assignments used, quality = 1.00: * H MET 59 + HA3 GLY 58 OK 100 100 - 100 - 3.6=100 H MET 27 - HA3 GLY 58 OK 39 95 - 41 - 5.5/7558=14, 6766/3.0=10...(8) HD22 ASN 12 - HA3 GLY 58 OK 13 100 - 13 - 6766/3.0=3, 1886/1.8=3 HE22 GLN 83 - HA3 GLY 58 lone 9 97 - 10 - 6766/3.0=2, 1886/1.8=2 Peak 1893 from cnoeabs.peaks (7.21, 3.84, 46.46 ppm; 6.23 A): 1 out of 3 assignments used, quality = 0.95: * H ALA 61 + HA3 GLY 58 OK 95 100 - 95 - 1887/1.8=36, 8452/4.8=35...(16) H LYS 37 - HA3 GLY 58 OK 28 87 - 32 - 6783/3.6=10, 1887/1.8=9...(7) HE ARG 16 - HA3 GLY 58 OK 13 83 - 16 - 6783/3.6=5, 1887/1.8=4 Peak 1894 from cnoeabs.peaks (1.39, 3.84, 46.46 ppm; 4.61 A): 6 out of 7 assignments used, quality = 0.92: * QB ALA 61 + HA3 GLY 58 OK 81 100 - 81 - 1981/1.8=21, 1982=19...(15) QB ALA 48 + HA3 GLY 58 OK 20 95 - 21 - 1888/1.8=5, 8453/4.8=4...(7) HG2 LYS 80 + HA3 GLY 58 OK 19 100 - 19 - 1888/1.8=5, 8362/3.0=3...(6) HG2 LYS 26 + HA3 GLY 58 OK 17 95 - 18 - 1888/1.8=4, ~1888=3...(5) HG3 LYS 26 + HA3 GLY 58 OK 17 95 - 18 - 1888/1.8=4, ~1888=3...(5) HB3 LEU 20 + HA3 GLY 58 OK 11 78 - 13 - 1888/1.8=3, ~7420=2...(5) HG LEU 35 - HA3 GLY 58 lone 4 68 - 6 - 8362/3.0=1 Peak 1895 from cnoeabs.peaks (7.61, 4.26, 57.31 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * H MET 59 + HA MET 59 OK 100 100 - 100 - 3.0=100 H MET 27 - HA MET 59 OK 36 95 - 39 - 1916/3.0=7, 1932/3.7=6...(11) HE22 GLN 83 - HA MET 59 OK 26 97 - 27 - 1916/3.0=4, 1932/3.7=3...(13) HD22 ASN 12 - HA MET 59 OK 11 100 - 10 - 6790/3.6=3, 1916/3.0=2...(4) Peak 1896 from cnoeabs.peaks (4.26, 4.26, 57.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 59 + HA MET 59 OK 100 100 - 100 Peak 1897 from cnoeabs.peaks (1.90, 4.26, 57.31 ppm; 3.40 A): 1 out of 13 assignments used, quality = 1.00: * HB2 MET 59 + HA MET 59 OK 100 100 - 100 - 3.0=100 HB2 PRO 43 - HA MET 59 OK 42 99 - 42 - 1908=7, 1918/3.0=5...(19) HB2 GLU 56 - HA MET 59 OK 33 85 - 39 - 3.9/8371=5, ~6770=5...(14) HB VAL 67 - HA MET 59 OK 17 100 - 17 - 6792/3.6=3, 1918/3.0=2...(10) HB3 PRO 11 - HA MET 59 OK 12 97 - 12 - 1918/3.0=1, 6777/3.0=1 QE MET 42 - HA MET 59 lone 9 99 - 9 - 6777/3.0=1, 6792/3.6=1 HB2 ARG 25 - HA MET 59 lone 8 87 - 9 - ~7531=2, 6777/3.0=1 HB ILE 33 - HA MET 59 lone 7 100 - 7 - HB3 ARG 36 - HA MET 59 lone 7 76 - 9 - ~6772=1, 6792/3.6=1, 6777/3.0=1 QE MET 82 - HA MET 59 lone 6 81 - 8 - 2794/3.0=2 HB2 GLN 71 - HA MET 59 lone 4 81 - 5 - HB3 LYS 84 - HA MET 59 lone 3 63 - 5 - 4.0/7204=2 HB3 GLU 72 - HA MET 59 lone 2 71 - 2 - Peak 1898 from cnoeabs.peaks (2.14, 4.26, 57.31 ppm; 3.62 A): 2 out of 9 assignments used, quality = 1.00: * HB3 MET 59 + HA MET 59 OK 100 100 - 100 - 3.0=100 HB2 MET 27 + HA MET 59 OK 47 93 - 51 - 801/3.0=7, 2.8/1899=6...(21) HB3 GLN 83 - HA MET 59 OK 42 100 - 42 - 2818=5, 1.8/2818=4...(19) HB2 GLN 83 - HA MET 59 OK 41 99 - 42 - 2818=5, 1.8/2818=4...(19) HG2 ARG 16 - HA MET 59 OK 20 100 - 20 - 5.0/6087=2, 1935/3.7=2...(11) HB3 GLU 75 - HA MET 59 OK 12 63 - 19 - 3.0/1900=3, 6793/3.6=2...(8) HB3 MET 82 - HA MET 59 OK 11 87 - 13 - 4.7/7178=2, 2773/3.0=1 HB3 LEU 17 - HA MET 59 OK 10 65 - 16 - 4.1/6121=2, ~8374=2...(5) HB2 LEU 41 - HA MET 59 poor 9 60 - 16 - 1.8/1904=3, 3.1/8375=2 Peak 1899 from cnoeabs.peaks (2.53, 4.26, 57.31 ppm; 3.97 A): 3 out of 5 assignments used, quality = 1.00: * HG2 MET 59 + HA MET 59 OK 100 100 - 100 - 3.7=100 HG2 MET 27 + HA MET 59 OK 69 100 - 69 - 6779/3.0=9, 1925=8...(28) HG3 MET 27 + HA MET 59 OK 68 99 - 69 - 6779/3.0=9, 1925=8...(28) HG3 MET 76 - HA MET 59 OK 34 100 - 34 - 3.0/8386=6, 6794/3.6=4...(10) HG3 GLU 64 - HA MET 59 OK 11 96 - 11 - 6779/3.0=2, 8491/6838=2...(5) Peak 1900 from cnoeabs.peaks (2.59, 4.26, 57.31 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: * HG3 MET 59 + HA MET 59 OK 100 100 - 100 - 3.7=100 HB3 ASN 34 - HA MET 59 OK 29 100 - 29 - 6780/3.0=6, 1921/3.0=5...(9) HG3 GLU 75 - HA MET 59 OK 20 76 - 26 - 1921/3.0=5, 6780/3.0=4...(9) HB2 ASP 85 - HA MET 59 OK 11 93 - 12 - 6780/3.0=3, 1921/3.0=2...(5) Peak 1901 from cnoeabs.peaks (1.94, 4.26, 57.31 ppm; 3.43 A): 7 out of 14 assignments used, quality = 0.92: * QE MET 59 + HA MET 59 OK 63 100 - 63 - 4.9=35, 1942/3.0=14...(12) HB2 GLU 56 + HA MET 59 OK 38 92 - 42 - 3.9/8371=5, 1922/3.0=5...(14) HG3 PRO 43 + HA MET 59 OK 32 85 - 39 - 2.3/1908=5, 1922/3.0=5...(19) HB2 PRO 43 + HA MET 59 OK 24 68 - 35 - 3.0/8051=4, 1908=3...(20) HG2 GLU 75 + HA MET 59 OK 11 63 - 17 - 1.8/1900=3, ~1921=2...(8) HB3 ARG 36 + HA MET 59 OK 11 97 - 11 - 6796/3.6=2, 6781/3.0=2, ~6772=1 HG3 PRO 11 + HA MET 59 OK 11 96 - 11 - 1922/3.0=1, 6781/3.0=1...(4) HB3 LYS 80 - HA MET 59 lone 9 99 - 9 - 6796/3.6=2, 4.0/1903=1 HB2 ARG 25 - HA MET 59 lone 9 90 - 9 - ~7531=2, 6781/3.0=2 QE MET 82 - HA MET 59 lone 8 95 - 9 - 2794/3.0=2 HB2 ARG 65 - HA MET 59 lone 8 92 - 8 - 6781/3.0=1 HB VAL 81 - HA MET 59 lone 7 100 - 7 - 6781/3.0=1 HB VAL 69 - HA MET 59 lone 4 99 - 4 - QE MET 42 - HA MET 59 lone 4 65 - 5 - Peak 1902 from cnoeabs.peaks (7.98, 4.26, 57.31 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 60 + HA MET 59 OK 100 100 - 100 - 3.6=100 H ALA 77 - HA MET 59 OK 33 89 - 37 - 6782/3.0=7, 1948/4.9=7...(9) H GLY 44 - HA MET 59 OK 28 93 - 30 - 4.1/1908=6, 6782/3.0=6...(9) Peak 1903 from cnoeabs.peaks (7.71, 4.26, 57.31 ppm; 3.83 A): 2 out of 3 assignments used, quality = 0.79: * H LEU 62 + HA MET 59 OK 75 100 - 75 - 6823=36, 6824/3.6=16...(11) HD21 ASN 34 + HA MET 59 OK 16 83 - 19 - 3.5/1900=4, 6803/3.6=3...(8) H LYS 80 - HA MET 59 lone 6 73 - 8 - 6803/3.6=4 Peak 1904 from cnoeabs.peaks (1.74, 4.26, 57.31 ppm; 3.09 A): 3 out of 6 assignments used, quality = 0.84: * HB2 LEU 62 + HA MET 59 OK 56 100 - 57 - 2004=16, 1.8/2004=11...(12) HB3 LEU 62 + HA MET 59 OK 56 100 - 57 - 2004=16, 1.8/2004=11...(12) HB2 MET 76 + HA MET 59 OK 14 76 - 18 - 1.8/8386=4, 2538/3.6=2...(6) HB3 LEU 41 - HA MET 59 lone 9 100 - 9 - 3.1/8375=2, 3.1/8375=2 HB2 MET 42 - HA MET 59 lone 4 68 - 6 - 4.8/8051=2 HB ILE 22 - HA MET 59 lone 2 98 - 2 - Peak 1905 from cnoeabs.peaks (1.74, 4.26, 57.31 ppm; 3.09 A): 3 out of 6 assignments used, quality = 0.84: * HB3 LEU 62 + HA MET 59 OK 56 100 - 57 - 2004=16, 1.8/2004=11...(12) HB2 LEU 62 + HA MET 59 OK 56 100 - 57 - 2004=16, 1.8/2004=11...(12) HB2 MET 76 + HA MET 59 OK 15 78 - 18 - 1.8/8386=4, 2538/3.6=2...(6) HB3 LEU 41 - HA MET 59 lone 9 100 - 9 - 3.1/8375=2, 3.1/8375=2 HB2 MET 42 - HA MET 59 lone 4 71 - 6 - 4.8/8051=2 HB ILE 22 - HA MET 59 lone 2 99 - 2 - Peak 1906 from cnoeabs.peaks (3.88, 1.90, 30.75 ppm; 4.23 A): 7 out of 14 assignments used, quality = 0.94: * HA GLU 56 + HB2 MET 59 OK 74 100 - 75 - 1915/1.8=17, 8992/3.0=16...(23) HA VAL 67 + HB2 MET 59 OK 35 95 - 37 - 1915/1.8=6, 6785/4.6=5...(14) HA GLU 40 + HB2 MET 59 OK 31 98 - 32 - 1915/1.8=7, 6770/3.8=6...(8) HA GLU 56 + HB2 PRO 43 OK 20 82 - 24 - 1839=2, 8992/1912=1...(7) HA2 GLY 52 + HB2 MET 59 OK 17 99 - 17 - 1915/1.8=4, 6770/3.8=3...(6) HA LEU 20 + HB2 MET 59 OK 13 97 - 13 - 1915/1.8=3, 6770/3.8=2...(6) HA GLU 14 + HB2 MET 59 OK 13 95 - 14 - 1915/1.8=3, 6770/3.8=2...(6) HA VAL 67 - HB2 PRO 43 poor 8 73 - 10 - 2267=1, 3.2/2285=1 HA2 GLY 52 - HB2 PRO 43 lone 7 80 - 9 - ~6664=2, 1759/2.3=1 HA GLU 40 - HB2 PRO 43 lone 6 77 - 7 - HA GLU 14 - HB2 PRO 43 lone 4 73 - 6 - ~6059=1 HA LEU 20 - HB2 PRO 43 lone 3 76 - 4 - HB2 SER 46 - HB2 MET 59 lone 1 68 - 2 - HB2 SER 46 - HB2 PRO 43 lone 1 49 - 1 - Peak 1907 from cnoeabs.peaks (7.61, 1.90, 30.75 ppm; 4.05 A): 2 out of 8 assignments used, quality = 1.00: * H MET 59 + HB2 MET 59 OK 100 100 - 100 - 3.8=100 H MET 27 + HB2 MET 59 OK 46 95 - 49 - 1916/1.8=11, 1932/3.0=8...(14) H MET 59 - HB2 PRO 43 OK 31 82 - 38 - 3.0/1908=6, 6777=6...(11) HE22 GLN 83 - HB2 MET 59 OK 29 97 - 30 - 1916/1.8=6, 1895/3.0=5...(11) HD22 ASN 12 - HB2 MET 59 OK 13 100 - 12 - 1916/1.8=3, 6790/4.6=2...(5) H MET 27 - HB2 PRO 43 poor 9 73 - 12 - 4.6/6278=2, 6310/1.8=2 HE22 GLN 83 - HB2 PRO 43 lone 3 75 - 4 - HD22 ASN 12 - HB2 PRO 43 lone 2 81 - 3 - Peak 1908 from cnoeabs.peaks (4.26, 1.90, 30.75 ppm; 3.73 A): 1 out of 6 assignments used, quality = 1.00: * HA MET 59 + HB2 MET 59 OK 100 100 - 100 - 3.0=100 HA MET 59 - HB2 PRO 43 OK 41 82 - 51 - 1897=8, 3.0/1918=6...(24) HA GLN 83 - HB2 MET 59 OK 41 96 - 42 - 1917/1.8=9, 1933/3.0=6...(18) HA ALA 15 - HB2 MET 59 OK 23 100 - 23 - 1917/1.8=5, 2.1/7276=3...(10) HA GLN 83 - HB2 PRO 43 lone 5 74 - 7 - ~7173=1, 3.0/7177=1 HA ALA 15 - HB2 PRO 43 lone 3 81 - 3 - Peak 1909 from cnoeabs.peaks (1.90, 1.90, 30.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 59 + HB2 MET 59 OK 100 100 - 100 HB2 PRO 43 + HB2 PRO 43 OK 78 78 - 100 Peak 1910 from cnoeabs.peaks (2.14, 1.90, 30.75 ppm; 2.89 A): 1 out of 18 assignments used, quality = 1.00: * HB3 MET 59 + HB2 MET 59 OK 100 100 - 100 - 1.8=100 HB3 MET 59 - HB2 PRO 43 OK 33 82 - 41 - 1918=8, 1922/2.3=4...(21) HB2 MET 27 - HB2 MET 59 OK 33 93 - 36 - 801/3.8=4, ~811=3...(17) HB3 GLN 83 - HB2 MET 59 OK 26 100 - 26 - 3.0/1908=3, 1898/3.0=2...(14) HB2 GLN 83 - HB2 MET 59 OK 26 99 - 26 - 3.0/1908=3, 1898/3.0=2...(14) HB3 MET 82 - HB2 PRO 43 OK 19 65 - 29 - 2769/1.8=4, 2773=2...(14) HG2 ARG 16 - HB2 MET 59 OK 16 100 - 16 - ~8380=2, 1935/3.0=1...(5) HB3 MET 82 - HB2 MET 59 poor 9 87 - 10 - HB3 GLU 75 - HB2 MET 59 poor 8 63 - 13 - 3.0/1912=2, ~1921=1, 2504/3.0=1 HB3 LEU 17 - HB2 MET 59 poor 7 65 - 11 - ~8380=2, ~266=1 HB2 LEU 41 - HB2 PRO 43 poor 7 42 - 16 - ~7983=5, ~8051=3...(6) HB2 LEU 41 - HB2 MET 59 lone 5 60 - 9 - HB2 MET 27 - HB2 PRO 43 lone 3 71 - 4 - HB3 GLN 83 - HB2 PRO 43 lone 3 80 - 3 - HB2 GLN 83 - HB2 PRO 43 lone 2 80 - 3 - HG2 ARG 16 - HB2 PRO 43 lone 2 81 - 3 - HB3 GLU 75 - HB2 PRO 43 lone 1 44 - 3 - HB3 LEU 17 - HB2 PRO 43 lone 1 47 - 1 - Peak 1911 from cnoeabs.peaks (2.53, 1.90, 30.75 ppm; 4.19 A): 4 out of 10 assignments used, quality = 1.00: * HG2 MET 59 + HB2 MET 59 OK 100 100 - 100 - 3.0=100 HG2 MET 27 + HB2 MET 59 OK 72 100 - 73 - 1920/1.8=10, 1936/3.0=8...(30) HG3 MET 27 + HB2 MET 59 OK 72 99 - 73 - 1920/1.8=10, 1936/3.0=8...(30) HG2 MET 59 + HB2 PRO 43 OK 46 82 - 57 - 1.8/1912=8, 3.4/1942=7...(26) HG3 MET 76 - HB2 MET 59 OK 37 100 - 36 - 1920/1.8=5, 6794/4.6=4...(16) HG3 GLU 64 - HB2 MET 59 OK 12 96 - 12 - 1920/1.8=2, 6779/3.8=2...(5) HG2 MET 27 - HB2 PRO 43 poor 9 80 - 11 - HG3 MET 27 - HB2 PRO 43 poor 9 79 - 11 - HG3 MET 76 - HB2 PRO 43 lone 6 81 - 7 - 2563/4.1=1 HG3 GLU 64 - HB2 PRO 43 lone 2 74 - 3 - Peak 1912 from cnoeabs.peaks (2.59, 1.90, 30.75 ppm; 3.93 A): 1 out of 8 assignments used, quality = 1.00: * HG3 MET 59 + HB2 MET 59 OK 100 100 - 100 - 3.0=100 HG3 MET 59 - HB2 PRO 43 OK 44 82 - 54 - 1934=9, 3.4/1942=6...(25) HB3 ASN 34 - HB2 MET 59 OK 31 100 - 31 - 1921/1.8=7, 1900/3.0=5...(11) HG3 GLU 75 - HB2 MET 59 OK 24 76 - 31 - 1921/1.8=5, 1900/3.0=3...(14) HB2 ASP 85 - HB2 MET 59 OK 12 93 - 12 - 1921/1.8=3, 6780/3.8=2...(5) HB3 ASN 34 - HB2 PRO 43 poor 9 80 - 11 - ~8047=3, ~8046=3 HG3 GLU 75 - HB2 PRO 43 lone 3 55 - 6 - HB2 ASP 85 - HB2 PRO 43 lone 1 71 - 2 - Peak 1913 from cnoeabs.peaks (1.94, 1.90, 30.75 ppm; 2.63 A): 5 out of 27 assignments used, quality = 0.90: HG3 PRO 43 + HB2 PRO 43 OK 63 63 - 100 - 2.3=100 * QE MET 59 + HB2 MET 59 OK 39 100 - 39 - 4.1=26, 1922/1.8=8...(5) HG3 PRO 43 + HB2 MET 59 OK 26 85 - 31 - 1922/1.8=4, 1525=4...(16) HB2 GLU 56 + HB2 MET 59 OK 25 92 - 28 - 1922/1.8=4, 3.0/1906=3...(13) HB2 ARG 25 + HB2 PRO 43 OK 18 68 - 27 - 1.8/649=4, 638/2.3=2...(11) QE MET 59 - HB2 PRO 43 OK 16 82 - 20 - 1942=8, 3.4/1912=2...(6) HB2 PRO 43 - HB2 MET 59 OK 16 68 - 24 - 1.8/1509=3, 1922/1.8=3...(11) QE MET 82 - HB2 PRO 43 OK 16 73 - 22 - 2793/1.8=4, 8919/3.0=3...(10) HG3 PRO 11 - HB2 PRO 43 OK 14 74 - 19 - 67=2, 1512/1.8=1, 1520/2.3=1 HB2 ARG 65 - HB2 PRO 43 OK 14 70 - 20 - 2151/1.8=3, 2151/2.3=3...(4) HB VAL 81 - HB2 PRO 43 OK 13 81 - 17 - 2730/3.0=3, ~8891=2, 1512/1.8=1 HB3 LYS 80 - HB2 PRO 43 OK 13 78 - 17 - 1512/1.8=2, 2649/2.3=1...(4) HG3 PRO 11 - HB2 MET 59 lone 8 96 - 9 - 67=1, 1922/1.8=1 HG2 GLU 75 - HB2 MET 59 poor 7 63 - 11 - 1.8/1912=2, ~1921=2...(4) QE MET 82 - HB2 MET 59 lone 6 95 - 7 - 2794/1.8=2 HB2 GLU 56 - HB2 PRO 43 lone 6 70 - 9 - QE MET 42 - HB2 PRO 43 poor 6 47 - 13 - 8008/3.0=4 HB2 ARG 25 - HB2 MET 59 lone 5 90 - 6 - HB3 ARG 36 - HB2 MET 59 lone 5 97 - 5 - HB3 LYS 80 - HB2 MET 59 lone 4 99 - 4 - HB VAL 69 - HB2 PRO 43 lone 4 80 - 5 - HB VAL 81 - HB2 MET 59 lone 4 100 - 4 - HB2 ARG 65 - HB2 MET 59 lone 4 92 - 4 - QE MET 42 - HB2 MET 59 lone 3 65 - 4 - HB VAL 69 - HB2 MET 59 lone 3 99 - 3 - HB3 ARG 36 - HB2 PRO 43 lone 2 75 - 3 - HG2 GLU 75 - HB2 PRO 43 lone 1 44 - 3 - Peak 1914 from cnoeabs.peaks (7.98, 1.90, 30.75 ppm; 4.66 A): 2 out of 6 assignments used, quality = 1.00: * H TYR 60 + HB2 MET 59 OK 100 100 - 100 - 4.6=100 H GLY 44 + HB2 PRO 43 OK 71 71 - 100 - 4.1=100 H TYR 60 - HB2 PRO 43 OK 37 82 - 45 - 3.6/1908=7, 6792=6...(14) H GLY 44 - HB2 MET 59 OK 34 93 - 37 - 1923/1.8=7, 1902/3.0=6...(11) H ALA 77 - HB2 MET 59 OK 24 89 - 27 - 1902/3.0=7, 6782/3.8=6...(6) H ALA 77 - HB2 PRO 43 OK 22 66 - 33 - 1515/1.8=6, 1499/2.3=5...(9) Peak 1915 from cnoeabs.peaks (3.88, 2.14, 30.75 ppm; 3.98 A): 6 out of 7 assignments used, quality = 0.89: * HA GLU 56 + HB3 MET 59 OK 70 100 - 70 - 1840=16, 6770/3.8=14...(19) HA GLU 40 + HB3 MET 59 OK 29 98 - 30 - 6770/3.8=5, 1906/1.8=5...(9) HA VAL 67 + HB3 MET 59 OK 25 95 - 27 - 1906/1.8=5, 6785/4.6=5...(10) HA2 GLY 52 + HB3 MET 59 OK 14 99 - 14 - 6770/3.8=3, 1906/1.8=3...(6) HA GLU 14 + HB3 MET 59 OK 13 95 - 14 - 143=2, 1906/1.8=2...(7) HA LEU 20 + HB3 MET 59 OK 11 97 - 11 - 1906/1.8=2, 6770/3.8=2...(5) HB2 SER 46 - HB3 MET 59 lone 1 68 - 2 - Peak 1916 from cnoeabs.peaks (7.61, 2.14, 30.75 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: * H MET 59 + HB3 MET 59 OK 100 100 - 100 - 3.8=100 H MET 27 + HB3 MET 59 OK 48 95 - 52 - 6306=10, 1932/3.0=7...(15) HE22 GLN 83 - HB3 MET 59 OK 25 97 - 26 - 1895/3.0=4, 1932/3.0=4...(11) HD22 ASN 12 - HB3 MET 59 OK 11 100 - 10 - 6790/4.6=2, 1907/1.8=2...(4) Peak 1917 from cnoeabs.peaks (4.26, 2.14, 30.75 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 59 + HB3 MET 59 OK 100 100 - 100 - 3.0=100 HA GLN 83 - HB3 MET 59 OK 44 96 - 46 - 1908/1.8=8, 1933/3.0=7...(18) HA ALA 15 - HB3 MET 59 OK 25 100 - 24 - 1908/1.8=4, 3.6/6092=4...(10) Peak 1918 from cnoeabs.peaks (1.90, 2.14, 30.75 ppm; 2.88 A): 1 out of 13 assignments used, quality = 1.00: * HB2 MET 59 + HB3 MET 59 OK 100 100 - 100 - 1.8=100 HB2 PRO 43 - HB3 MET 59 OK 35 99 - 36 - 1910=5, 1908/3.0=3...(20) HB2 GLU 56 - HB3 MET 59 OK 26 85 - 31 - 3.0/1915=6, ~8992=3...(13) HB VAL 67 - HB3 MET 59 OK 14 100 - 14 - 3.0/1915=2, ~2279=1...(8) HB3 PRO 11 - HB3 MET 59 lone 9 97 - 9 - QE MET 82 - HB3 MET 59 lone 6 81 - 8 - 2794=2 QE MET 42 - HB3 MET 59 lone 6 99 - 6 - HB ILE 33 - HB3 MET 59 lone 6 100 - 6 - HB2 ARG 25 - HB3 MET 59 lone 5 87 - 6 - HB3 ARG 36 - HB3 MET 59 lone 3 76 - 4 - HB2 GLN 71 - HB3 MET 59 lone 2 81 - 2 - HB3 GLU 72 - HB3 MET 59 lone 2 71 - 2 - HB3 LYS 84 - HB3 MET 59 lone 1 63 - 2 - Peak 1919 from cnoeabs.peaks (2.14, 2.14, 30.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 59 + HB3 MET 59 OK 100 100 - 100 Peak 1920 from cnoeabs.peaks (2.53, 2.14, 30.75 ppm; 4.12 A): 3 out of 5 assignments used, quality = 1.00: * HG2 MET 59 + HB3 MET 59 OK 100 100 - 100 - 3.0=100 HG2 MET 27 + HB3 MET 59 OK 72 100 - 73 - 1936/3.0=8, 6779/3.8=8...(30) HG3 MET 27 + HB3 MET 59 OK 72 99 - 73 - 1936/3.0=8, 6779/3.8=8...(30) HG3 MET 76 - HB3 MET 59 OK 35 100 - 35 - 6794/4.6=4, 1899/3.0=4...(16) HG3 GLU 64 - HB3 MET 59 OK 12 96 - 12 - 6779/3.8=2, 8503/4.1=1...(5) Peak 1921 from cnoeabs.peaks (2.59, 2.14, 30.75 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: * HG3 MET 59 + HB3 MET 59 OK 100 100 - 100 - 3.0=100 HB3 ASN 34 - HB3 MET 59 OK 28 100 - 28 - 1912/1.8=5, 1900/3.0=5...(11) HG3 GLU 75 - HB3 MET 59 OK 23 76 - 30 - 1912/1.8=4, 1900/3.0=3...(12) HB2 ASP 85 - HB3 MET 59 OK 11 93 - 11 - 6780/3.8=2, 1912/1.8=2...(5) Peak 1922 from cnoeabs.peaks (1.94, 2.14, 30.75 ppm; 2.96 A): 4 out of 14 assignments used, quality = 0.82: * QE MET 59 + HB3 MET 59 OK 55 100 - 55 - 4.1=37, 1942/1.8=17...(5) HB2 GLU 56 + HB3 MET 59 OK 30 92 - 33 - 3.0/1915=7, ~8992=3...(15) HG3 PRO 43 + HB3 MET 59 OK 29 85 - 34 - 1525/1.8=4, 2.3/1910=3...(16) HB2 PRO 43 + HB3 MET 59 OK 21 68 - 32 - 1910=3, ~1509=2, ~1505=2...(20) HG2 GLU 75 - HB3 MET 59 poor 9 63 - 15 - 1.8/1921=3, ~1912=2...(4) QE MET 82 - HB3 MET 59 lone 9 95 - 9 - 2794=2 HG3 PRO 11 - HB3 MET 59 lone 8 96 - 8 - 67/1.8=1 HB2 ARG 25 - HB3 MET 59 lone 6 90 - 6 - HB3 ARG 36 - HB3 MET 59 lone 6 97 - 6 - HB3 LYS 80 - HB3 MET 59 lone 5 99 - 5 - 6796/4.6=1 HB VAL 81 - HB3 MET 59 lone 5 100 - 4 - HB2 ARG 65 - HB3 MET 59 lone 4 92 - 4 - HB VAL 69 - HB3 MET 59 lone 3 99 - 3 - QE MET 42 - HB3 MET 59 lone 3 65 - 4 - Peak 1923 from cnoeabs.peaks (7.98, 2.14, 30.75 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.98: * H TYR 60 + HB3 MET 59 OK 98 100 - 98 - 4.6=96, 6782/3.8=25...(10) H GLY 44 - HB3 MET 59 OK 25 93 - 27 - 4.1/1918=6, 1902/3.0=6...(8) H ALA 77 - HB3 MET 59 OK 21 89 - 24 - 1902/3.0=7, 6782/3.8=6...(5) Peak 1924 from cnoeabs.peaks (7.61, 2.53, 31.81 ppm; 3.61 A): 5 out of 16 assignments used, quality = 1.00: H MET 27 + HG2 MET 27 OK 73 93 - 78 - 4.9=40, 6306/2.8=14...(16) H MET 27 + HG3 MET 27 OK 72 92 - 79 - 4.9=40, 6306/2.8=14...(16) * H MET 59 + HG2 MET 59 OK 70 100 - 70 - 5.0=37, 6780/1.8=22...(9) H MET 59 + HG2 MET 27 OK 59 100 - 60 - 6779=13, 6779/1.8=10...(18) H MET 59 + HG3 MET 27 OK 59 99 - 59 - 6779=13, 6779/1.8=10...(18) H MET 27 - HG2 MET 59 OK 41 95 - 43 - 1932/1.8=9, 6308=8...(13) HE22 GLN 83 - HG2 MET 59 OK 20 97 - 21 - 1932/1.8=5, 1916/3.0=4...(8) H MET 59 - HG3 MET 76 OK 20 86 - 23 - 6779=5, 3.0/1899=3...(9) H MET 27 - HG3 MET 76 OK 13 77 - 16 - 6308=3, 7555/3.9=2...(7) HD22 ASN 12 - HG2 MET 27 OK 10 100 - 10 - 833/3.3=2, 809/2.8=2...(5) HD22 ASN 12 - HG3 MET 27 OK 10 99 - 10 - 833/3.3=2, 809/2.8=2...(5) HD22 ASN 12 - HG2 MET 59 lone 9 100 - 9 - 1932/1.8=2, 1916/3.0=2...(4) HE22 GLN 83 - HG2 MET 27 lone 6 95 - 6 - HE22 GLN 83 - HG3 MET 27 lone 6 94 - 6 - HE22 GLN 83 - HG3 MET 76 lone 2 80 - 2 - HD22 ASN 12 - HG3 MET 76 lone 1 86 - 2 - Peak 1925 from cnoeabs.peaks (4.26, 2.53, 31.81 ppm; 4.25 A): 3 out of 12 assignments used, quality = 1.00: * HA MET 59 + HG2 MET 59 OK 100 100 - 100 - 3.7=100 HA MET 59 + HG2 MET 27 OK 76 100 - 76 - 1899=12, 1899/1.8=10...(28) HA MET 59 + HG3 MET 27 OK 75 99 - 76 - 1899=12, 1899/1.8=10...(28) HA GLN 83 - HG2 MET 59 OK 40 96 - 42 - 1933/1.8=10, 1917/3.0=9...(14) HA MET 59 - HG3 MET 76 OK 34 86 - 39 - 8386/3.0=7, 1899=6...(11) HA ALA 15 - HG2 MET 59 OK 22 100 - 22 - 1917/3.0=5, 1933/1.8=5...(6) HA GLN 83 - HG2 MET 27 poor 10 94 - 10 - ~7173=1 HA GLN 83 - HG3 MET 27 poor 10 93 - 10 - ~7173=1 HA ALA 15 - HG3 MET 76 lone 7 86 - 8 - 175/4.9=2, ~6076=1, ~6075=1 HA ALA 15 - HG2 MET 27 lone 5 100 - 4 - HA ALA 15 - HG3 MET 27 lone 4 99 - 4 - HA GLN 83 - HG3 MET 76 lone 3 79 - 4 - Peak 1926 from cnoeabs.peaks (1.90, 2.53, 31.81 ppm; 3.52 A): 3 out of 52 assignments used, quality = 1.00: * HB2 MET 59 + HG2 MET 59 OK 100 100 - 100 - 3.0=100 HB2 MET 59 + HG2 MET 27 OK 61 100 - 61 - 1.8/1920=7, 3.0/1936=7...(27) HB2 MET 59 + HG3 MET 27 OK 60 99 - 61 - 1.8/1920=7, 3.0/1936=7...(27) HB2 PRO 43 - HG2 MET 59 OK 43 99 - 44 - 1912/1.8=6, 1918/3.0=5...(20) HB2 GLU 56 - HG2 MET 59 OK 38 85 - 45 - 3.0/8991=7, ~8992=7...(14) HB2 MET 59 - HG3 MET 76 OK 24 86 - 28 - 1.8/1920=3, 1911=3...(14) HB VAL 67 - HG2 MET 59 OK 17 100 - 17 - 1934/1.8=2, 1918/3.0=2...(10) QE MET 42 - HG3 MET 76 OK 14 84 - 17 - 1467/3.0=3, 1469/1.8=3...(8) HB3 PRO 11 - HG2 MET 59 OK 13 97 - 13 - 1942/3.4=2, 1934/1.8=2...(4) HB2 ARG 25 - HG2 MET 27 OK 11 85 - 13 - 4.4/7550=3, ~836=1...(6) HB2 ARG 25 - HG3 MET 27 OK 11 84 - 14 - 4.4/7550=3, ~836=1...(6) HB2 GLU 56 - HG2 MET 27 OK 11 83 - 13 - 3.0/8991=3, ~8991=2 HB2 GLU 56 - HG3 MET 27 OK 11 82 - 13 - 3.0/8991=3, ~8991=2 HB ILE 33 - HG2 MET 59 lone 9 100 - 9 - ~7719=2, 1934/1.8=1 HB2 ARG 25 - HG2 MET 59 lone 9 87 - 10 - 4.4/7550=1, 1942/3.4=1 HB2 ARG 25 - HG3 MET 76 poor 9 69 - 13 - ~8797=3, 4.4/7550=1, 642/3.4=1 QE MET 42 - HG2 MET 59 lone 9 99 - 9 - 1942/3.4=2, 1934/1.8=1 HB2 PRO 43 - HG2 MET 27 lone 8 98 - 8 - HB2 PRO 43 - HG3 MET 27 lone 8 97 - 8 - HB3 PRO 11 - HG3 MET 76 lone 7 80 - 9 - 7250/4.9=4 QE MET 82 - HG2 MET 59 lone 7 81 - 8 - 2794/3.0=2, 1942/3.4=1 HB3 GLU 72 - HG2 MET 27 lone 6 69 - 9 - ~8715=1 HB3 GLU 72 - HG3 MET 27 lone 6 68 - 9 - 2.9/8715=1 QE MET 82 - HG2 MET 27 lone 6 79 - 7 - 2794/2.8=2, 2793/3.3=1 QE MET 82 - HG3 MET 27 lone 6 78 - 7 - 2794/2.8=2, 2793/3.3=1 HB3 ARG 36 - HG2 MET 59 lone 5 76 - 6 - HB2 PRO 43 - HG3 MET 76 lone 4 83 - 5 - QE MET 42 - HG2 MET 27 lone 3 98 - 3 - QE MET 42 - HG3 MET 27 lone 3 97 - 3 - HB2 GLU 56 - HG3 MET 76 lone 3 67 - 4 - HB3 PRO 11 - HG3 MET 27 lone 3 94 - 3 - HB2 GLN 71 - HG2 MET 59 lone 3 81 - 3 - HB3 PRO 11 - HG2 MET 27 lone 3 95 - 3 - HB ILE 33 - HG2 MET 27 lone 3 100 - 3 - HB ILE 33 - HG3 MET 27 lone 3 99 - 3 - HB3 GLU 72 - HG2 MET 59 lone 2 71 - 3 - HB VAL 67 - HG2 MET 27 lone 2 100 - 2 - HB VAL 67 - HG3 MET 27 lone 2 99 - 2 - HB ILE 33 - HG3 MET 76 lone 2 86 - 2 - HB3 LYS 84 - HG2 MET 27 lone 2 61 - 3 - HB3 LYS 84 - HG3 MET 27 lone 2 60 - 3 - HB3 LYS 84 - HG2 MET 59 lone 1 63 - 2 - HB3 ARG 36 - HG2 MET 27 lone 1 74 - 2 - HB3 LYS 84 - HG3 MET 76 lone 1 48 - 3 - HB3 ARG 36 - HG3 MET 27 lone 1 73 - 2 - HB2 GLN 71 - HG2 MET 27 lone 1 79 - 2 - HB2 GLN 71 - HG3 MET 27 lone 1 78 - 2 - HB VAL 67 - HG3 MET 76 lone 1 86 - 1 - QE MET 82 - HG3 MET 76 lone 1 63 - 2 - HB3 GLU 72 - HG3 MET 76 lone 1 55 - 2 - HB3 ARG 36 - HG3 MET 76 lone 1 59 - 1 - HB2 GLN 71 - HG3 MET 76 lone 1 63 - 1 - Peak 1927 from cnoeabs.peaks (2.14, 2.53, 31.81 ppm; 3.40 A): 5 out of 36 assignments used, quality = 1.00: * HB3 MET 59 + HG2 MET 59 OK 100 100 - 100 - 3.0=100 HB2 MET 27 + HG2 MET 27 OK 92 92 - 100 - 2.8=100 HB2 MET 27 + HG3 MET 27 OK 91 91 - 100 - 2.8=100 HB3 MET 59 + HG2 MET 27 OK 59 100 - 60 - 1920=7, 3.0/1936=6...(26) HB3 MET 59 + HG3 MET 27 OK 59 99 - 60 - 1920=7, 3.0/1936=6...(26) HB2 MET 27 - HG2 MET 59 OK 41 93 - 45 - 805=6, 1935/1.8=5...(19) HB3 GLN 83 - HG2 MET 59 OK 29 100 - 29 - 1935/1.8=3, ~1933=3...(15) HB2 GLN 83 - HG2 MET 59 OK 29 99 - 29 - 1935/1.8=3, ~1933=3...(15) HB3 MET 59 - HG3 MET 76 OK 23 86 - 26 - 1920=3, 3.0/1899=3...(10) HG2 ARG 16 - HG2 MET 59 OK 22 100 - 23 - ~8380=4, 1935/1.8=3...(9) HB2 LEU 41 - HG2 MET 27 OK 19 59 - 33 - 811/2.8=4, ~7976=3...(20) HB2 LEU 41 - HG3 MET 27 OK 19 58 - 33 - 811/2.8=4, 835/3.3=3...(19) HB2 MET 27 - HG3 MET 76 OK 19 76 - 25 - 805=3, 1.8/813=3...(10) HB3 MET 82 - HG2 MET 27 OK 13 85 - 16 - 835/3.3=2, ~807=2...(5) HB3 MET 82 - HG3 MET 27 OK 13 84 - 16 - 835/3.3=2, ~807=2...(5) HB3 GLU 75 - HG2 MET 27 OK 12 61 - 20 - 4.1/7066=3, 835/3.3=2...(7) HB3 GLU 75 - HG2 MET 59 OK 12 63 - 19 - ~2496=2, 2504/1.8=2...(7) HB3 LEU 17 - HG2 MET 59 OK 12 65 - 18 - ~8380=3, ~8378=3...(6) HB3 GLU 75 - HG3 MET 27 OK 11 60 - 18 - 4.1/7066=3, 835/3.3=2, 811/2.8=1 HG2 ARG 16 - HG2 MET 27 lone 10 99 - 9 - 835/3.3=1 HG2 ARG 16 - HG3 MET 27 lone 9 99 - 9 - 835/3.3=1 HB3 MET 82 - HG2 MET 59 lone 8 87 - 9 - 1935/1.8=1 HB2 LEU 41 - HG2 MET 59 poor 7 60 - 11 - ~8381=1 HB3 GLN 83 - HG2 MET 27 lone 6 99 - 6 - HB3 GLN 83 - HG3 MET 27 lone 6 98 - 6 - HB2 GLN 83 - HG2 MET 27 lone 6 99 - 6 - HB2 GLN 83 - HG3 MET 27 lone 6 98 - 6 - HG2 ARG 16 - HG3 MET 76 lone 4 86 - 5 - 215/4.9=2 HB3 GLU 75 - HG3 MET 76 lone 4 48 - 9 - 4.1/7066=7 HB2 LEU 41 - HG3 MET 76 lone 4 46 - 8 - HB3 GLN 83 - HG3 MET 76 lone 3 85 - 4 - 8930/3.9=2 HB2 GLN 83 - HG3 MET 76 lone 3 85 - 4 - 8930/3.9=2 HB3 LEU 17 - HG2 MET 27 lone 2 64 - 3 - HB3 LEU 17 - HG3 MET 27 lone 2 63 - 3 - HB3 LEU 17 - HG3 MET 76 lone 1 50 - 2 - HB3 MET 82 - HG3 MET 76 lone 1 69 - 2 - Peak 1928 from cnoeabs.peaks (2.53, 2.53, 31.81 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 MET 59 + HG2 MET 59 OK 100 100 - 100 HG2 MET 27 + HG2 MET 27 OK 99 99 - 100 HG3 MET 27 + HG3 MET 27 OK 97 97 - 100 HG3 MET 76 + HG3 MET 76 OK 86 86 - 100 Peak 1929 from cnoeabs.peaks (2.59, 2.53, 31.81 ppm; 2.40 A): 1 out of 16 assignments used, quality = 1.00: * HG3 MET 59 + HG2 MET 59 OK 100 100 - 100 - 1.8=100 HG3 MET 59 - HG2 MET 27 OK 34 100 - 35 - 1936=9, 1936/1.8=5...(11) HG3 MET 59 - HG3 MET 27 OK 34 99 - 34 - 1936=9, 1936/1.8=5...(11) HG3 MET 59 - HG3 MET 76 OK 11 86 - 12 - 1936=3, 3.0/1920=1 HB3 ASN 34 - HG2 MET 59 lone 9 100 - 9 - 1921/3.0=2, 1900/3.7=1...(5) HG3 GLU 75 - HG2 MET 59 lone 8 76 - 10 - 1921/3.0=1, ~2511=1, 1912/3.0=1 HG3 GLU 75 - HG2 MET 27 lone 6 74 - 8 - HG3 GLU 75 - HG3 MET 27 lone 5 73 - 6 - HB2 ASP 85 - HG2 MET 59 lone 4 93 - 4 - HG3 GLU 75 - HG3 MET 76 lone 2 59 - 3 - 7061/4.9=2 HB3 ASN 34 - HG2 MET 27 lone 1 99 - 1 - HB3 ASN 34 - HG3 MET 27 lone 1 98 - 1 - HB3 ASN 34 - HG3 MET 76 lone 1 85 - 1 - HB2 ASP 85 - HG2 MET 27 lone 1 92 - 1 - HB2 ASP 85 - HG3 MET 27 lone 1 91 - 1 - HB2 ASP 85 - HG3 MET 76 lone 0 76 - 0 - Peak 1930 from cnoeabs.peaks (1.94, 2.53, 31.81 ppm; 3.65 A): 3 out of 56 assignments used, quality = 1.00: * QE MET 59 + HG2 MET 59 OK 100 100 - 100 - 3.4=100 QE MET 59 + HG2 MET 27 OK 46 100 - 47 - 3.4/1936=6, 1944=6...(16) QE MET 59 + HG3 MET 27 OK 46 99 - 46 - 3.4/1936=6, 1944=6...(16) HB2 GLU 56 - HG2 MET 59 OK 44 92 - 49 - 3.0/8991=8, ~8992=8...(15) HG3 PRO 43 - HG2 MET 59 OK 38 85 - 46 - 1922/3.0=5, 1938/1.8=4...(21) HB VAL 69 - HG2 MET 27 OK 35 99 - 36 - ~8608=6, ~7581=5...(15) HB VAL 69 - HG3 MET 27 OK 35 98 - 36 - ~8608=6, ~7581=5...(15) HB3 LYS 80 - HG3 MET 76 OK 29 83 - 35 - 2648/3.9=4, ~8797=3...(14) HB2 PRO 43 - HG2 MET 59 OK 26 68 - 38 - 1922/3.0=4, 1912/1.8=3...(21) QE MET 59 - HG3 MET 76 OK 17 86 - 19 - 1944=3, 3.4/1936=2...(7) HB2 GLU 56 - HG2 MET 27 OK 14 90 - 16 - 3.0/8991=3, ~8991=2, ~1840=1 HB2 GLU 56 - HG3 MET 27 OK 14 89 - 16 - 3.0/8991=3, ~8991=2, ~1840=1 HG2 GLU 75 - HG2 MET 59 OK 14 63 - 22 - 2511/1.8=3, ~1921=2...(10) HG2 GLU 75 - HG2 MET 27 OK 13 61 - 21 - 5.0/7066=3, 2511/1.8=2...(8) HB2 ARG 25 - HG2 MET 27 OK 13 89 - 15 - 4.4/7550=4, ~836=1...(7) HB2 ARG 25 - HG3 MET 27 OK 13 88 - 15 - 4.4/7550=4, ~836=1...(7) HG3 PRO 11 - HG2 MET 59 OK 13 96 - 13 - 1938/1.8=1, 1922/3.0=1...(5) HG2 GLU 75 - HG3 MET 27 OK 12 60 - 20 - 5.0/7066=3, ~2516=1...(4) HB3 LYS 80 - HG2 MET 27 OK 10 98 - 11 - 2317/4.1=1 HB3 LYS 80 - HG3 MET 27 OK 10 97 - 11 - 2317/4.1=1 HB2 ARG 25 - HG3 MET 76 poor 10 73 - 14 - ~8797=3, 4.4/7550=1...(4) HB2 ARG 25 - HG2 MET 59 poor 10 90 - 10 - 4.4/7550=2, 1922/3.0=1 QE MET 82 - HG2 MET 59 lone 9 95 - 9 - 2794/3.0=2, 1938/1.8=1 QE MET 82 - HG2 MET 27 lone 8 93 - 9 - 2794/2.8=2, 2793/3.3=1 QE MET 42 - HG3 MET 76 poor 8 50 - 16 - 1467/3.0=2, 3.3/2553=2...(8) QE MET 82 - HG3 MET 27 lone 8 92 - 9 - 2794/2.8=2, 2793/3.3=1 HB3 ARG 36 - HG2 MET 59 lone 8 97 - 8 - 1938/1.8=1, 1901/3.7=1 HB2 ARG 65 - HG2 MET 59 lone 8 92 - 8 - 4.0/6882=1 HB3 LYS 80 - HG2 MET 59 lone 7 99 - 7 - HB VAL 81 - HG2 MET 27 lone 7 99 - 7 - ~7581=1, ~8895=1 HB VAL 81 - HG3 MET 27 lone 7 99 - 7 - ~7581=1, ~8895=1 HB VAL 81 - HG2 MET 59 lone 7 100 - 7 - HB VAL 69 - HG2 MET 59 lone 6 99 - 6 - HG3 PRO 11 - HG3 MET 76 lone 6 79 - 7 - HB2 ARG 65 - HG2 MET 27 lone 5 90 - 6 - 4.0/6882=3 HG3 PRO 43 - HG2 MET 27 lone 5 83 - 6 - HB2 ARG 65 - HG3 MET 27 lone 5 89 - 6 - 4.0/6882=2 HG3 PRO 43 - HG3 MET 27 lone 5 82 - 6 - HB2 PRO 43 - HG2 MET 27 lone 4 67 - 6 - HB2 PRO 43 - HG3 MET 27 lone 4 66 - 6 - HG2 GLU 75 - HG3 MET 76 lone 4 48 - 9 - 5.0/7066=6 HB2 GLU 56 - HG3 MET 76 lone 4 74 - 5 - QE MET 42 - HG2 MET 59 lone 4 65 - 5 - HG3 PRO 11 - HG3 MET 27 lone 3 93 - 4 - HG3 PRO 11 - HG2 MET 27 lone 3 94 - 4 - HB VAL 69 - HG3 MET 76 lone 3 85 - 4 - HB3 ARG 36 - HG2 MET 27 lone 3 95 - 3 - HB3 ARG 36 - HG3 MET 27 lone 3 94 - 3 - HG3 PRO 43 - HG3 MET 76 lone 3 67 - 4 - HB2 ARG 65 - HG3 MET 76 lone 3 74 - 4 - 4.0/6882=1 HB VAL 81 - HG3 MET 76 lone 3 86 - 3 - HB2 PRO 43 - HG3 MET 76 lone 2 52 - 4 - QE MET 42 - HG2 MET 27 lone 2 64 - 3 - QE MET 42 - HG3 MET 27 lone 2 63 - 3 - HB3 ARG 36 - HG3 MET 76 lone 2 80 - 2 - QE MET 82 - HG3 MET 76 lone 2 77 - 2 - Peak 1931 from cnoeabs.peaks (7.98, 2.53, 31.81 ppm; 4.96 A): 5 out of 12 assignments used, quality = 0.99: * H TYR 60 + HG2 MET 59 OK 71 100 - 71 - 1923/3.0=25, 6782/5.0=22...(10) H TYR 60 + HG2 MET 27 OK 58 100 - 58 - 6794=10, 3.6/1899=9...(13) H TYR 60 + HG3 MET 27 OK 58 99 - 58 - 6794=10, 3.6/1899=9...(13) H TYR 60 + HG3 MET 76 OK 53 86 - 61 - 6794=11, 8416/3.0=8...(17) H ALA 77 + HG3 MET 76 OK 46 71 - 64 - 7075/4.9=16, 7077/3.0=16...(8) H ALA 77 - HG2 MET 59 OK 33 89 - 38 - 1902/3.7=7, 1923/3.0=5...(10) H ALA 77 - HG2 MET 27 OK 31 87 - 36 - 3.6/2525=7, 4.4/2536=6...(6) H ALA 77 - HG3 MET 27 OK 31 86 - 36 - 3.6/2525=6, 4.6/7066=6...(6) H GLY 44 - HG2 MET 59 OK 29 93 - 31 - 1923/3.0=6, 1902/3.7=6...(9) H GLY 44 - HG3 MET 76 OK 17 76 - 22 - 2555/1.8=4, 2538/3.0=4...(6) H GLY 44 - HG2 MET 27 lone 8 92 - 9 - H GLY 44 - HG3 MET 27 lone 8 91 - 9 - Peak 1932 from cnoeabs.peaks (7.61, 2.59, 31.81 ppm; 3.97 A): 3 out of 4 assignments used, quality = 0.90: * H MET 59 + HG3 MET 59 OK 77 100 - 77 - 5.0=50, 6778/3.0=15...(10) H MET 27 + HG3 MET 59 OK 42 95 - 45 - 1916/3.0=8, 6308/1.8=7...(14) HE22 GLN 83 + HG3 MET 59 OK 25 97 - 26 - 1916/3.0=4, 1895/3.7=4...(10) HD22 ASN 12 - HG3 MET 59 lone 9 100 - 9 - 1916/3.0=2, 1895/3.7=2...(4) Peak 1933 from cnoeabs.peaks (4.26, 2.59, 31.81 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 59 + HG3 MET 59 OK 100 100 - 100 - 3.7=100 HA GLN 83 - HG3 MET 59 OK 41 96 - 43 - 1917/3.0=9, 1908/3.0=7...(14) HA ALA 15 - HG3 MET 59 OK 19 100 - 19 - 1917/3.0=5, 1908/3.0=4...(6) Peak 1934 from cnoeabs.peaks (1.90, 2.59, 31.81 ppm; 3.93 A): 3 out of 13 assignments used, quality = 1.00: * HB2 MET 59 + HG3 MET 59 OK 100 100 - 100 - 3.0=100 HB2 PRO 43 + HG3 MET 59 OK 51 99 - 52 - 1912=10, 1942/3.4=6...(24) HB2 GLU 56 + HG3 MET 59 OK 45 85 - 54 - 3.0/8992=13, ~8991=6...(16) HB VAL 67 - HG3 MET 59 OK 21 100 - 21 - 1918/3.0=3, 3.0/8388=2...(12) HB3 PRO 11 - HG3 MET 59 OK 15 97 - 16 - 1942/3.4=2, 1918/3.0=2...(4) HB ILE 33 - HG3 MET 59 OK 13 100 - 13 - 3.0/7719=3, 4.4/6410=2...(4) QE MET 42 - HG3 MET 59 OK 11 99 - 11 - 1942/3.4=2, 1918/3.0=1 HB2 ARG 25 - HG3 MET 59 lone 9 87 - 10 - 1942/3.4=2, 6777/5.0=1 QE MET 82 - HG3 MET 59 lone 8 81 - 10 - 2794/3.0=2, 1942/3.4=1 HB3 ARG 36 - HG3 MET 59 lone 7 76 - 10 - 4.6/7858=3, 1942/3.4=1 HB2 GLN 71 - HG3 MET 59 lone 5 81 - 7 - HB3 GLU 72 - HG3 MET 59 lone 3 71 - 3 - HB3 LYS 84 - HG3 MET 59 lone 2 63 - 4 - Peak 1935 from cnoeabs.peaks (2.14, 2.59, 31.81 ppm; 3.85 A): 2 out of 9 assignments used, quality = 1.00: * HB3 MET 59 + HG3 MET 59 OK 100 100 - 100 - 3.0=100 HB2 MET 27 + HG3 MET 59 OK 54 93 - 58 - 2.8/1936=8, 2.8/1936=8...(24) HB3 GLN 83 - HG3 MET 59 OK 36 100 - 37 - 3.0/1933=6, 1898/3.7=4...(16) HB2 GLN 83 - HG3 MET 59 OK 36 99 - 37 - 3.0/1933=6, 1898/3.7=4...(16) HG2 ARG 16 - HG3 MET 59 OK 28 100 - 28 - 1.8/8380=7, ~8378=3...(13) HB3 GLU 75 - HG3 MET 59 OK 16 63 - 26 - 1.8/2496=3, 3.0/2511=3...(11) HB3 LEU 17 - HG3 MET 59 OK 16 65 - 24 - 1.8/8380=6, ~8378=3...(7) HB3 MET 82 - HG3 MET 59 OK 11 87 - 13 - 1943/3.4=1, 2773/3.0=1 HB2 LEU 41 - HG3 MET 59 poor 10 60 - 16 - 3.1/8381=3, 3.1/8381=2...(4) Peak 1936 from cnoeabs.peaks (2.53, 2.59, 31.81 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * HG2 MET 59 + HG3 MET 59 OK 100 100 - 100 - 1.8=100 HG2 MET 27 - HG3 MET 59 OK 33 100 - 33 - 1929=8, 1.8/1929=5...(11) HG3 MET 27 - HG3 MET 59 OK 33 99 - 33 - 1929=8, 1.8/1929=5...(11) HG3 MET 76 - HG3 MET 59 OK 12 100 - 12 - 1929=3, 1920/3.0=1 HG3 GLU 64 - HG3 MET 59 lone 3 96 - 3 - Peak 1937 from cnoeabs.peaks (2.59, 2.59, 31.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 59 + HG3 MET 59 OK 100 100 - 100 Peak 1938 from cnoeabs.peaks (1.94, 2.59, 31.81 ppm; 4.00 A): 2 out of 14 assignments used, quality = 1.00: * QE MET 59 + HG3 MET 59 OK 100 100 - 100 - 3.4=100 HB2 GLU 56 + HG3 MET 59 OK 50 92 - 56 - 3.0/8992=14, ~8991=6...(17) HG3 PRO 43 - HG3 MET 59 OK 42 85 - 50 - 2.3/1912=7, 1922/3.0=6...(24) HB2 PRO 43 - HG3 MET 59 OK 30 68 - 44 - 1912=4, 1922/3.0=4...(26) HG2 GLU 75 - HG3 MET 59 OK 18 63 - 29 - ~1921=3, 3.0/2504=2...(13) HG3 PRO 11 - HG3 MET 59 OK 14 96 - 14 - 1922/3.0=2, 67/3.0=1, 1901/3.7=1 HB3 ARG 36 - HG3 MET 59 OK 11 97 - 12 - 4.6/7858=3, 1901/3.7=1...(4) QE MET 82 - HG3 MET 59 OK 10 95 - 11 - 2794/3.0=2, 1901/3.7=1 HB2 ARG 25 - HG3 MET 59 lone 9 90 - 10 - 1922/3.0=1, 6781/5.0=1 HB VAL 81 - HG3 MET 59 lone 9 100 - 9 - 6781/5.0=1 HB3 LYS 80 - HG3 MET 59 lone 8 99 - 8 - 1901/3.7=1, 1922/3.0=1 HB2 ARG 65 - HG3 MET 59 lone 8 92 - 8 - 3.0/8388=1 HB VAL 69 - HG3 MET 59 lone 7 99 - 7 - QE MET 42 - HG3 MET 59 lone 5 65 - 7 - Peak 1940 from cnoeabs.peaks (7.61, 1.94, 16.55 ppm; 5.85 A): 2 out of 4 assignments used, quality = 0.98: * H MET 59 + QE MET 59 OK 96 100 - 96 - 6.2=84, 6780/3.4=30...(14) H MET 27 + QE MET 59 OK 59 95 - 63 - 1932/3.4=13, 1916/4.1=11...(16) HE22 GLN 83 - QE MET 59 OK 39 97 - 40 - 1932/3.4=8, 5.7/1941=7...(9) HD22 ASN 12 - QE MET 59 OK 17 100 - 16 - 1932/3.4=3, 1916/4.1=3...(4) Peak 1941 from cnoeabs.peaks (4.26, 1.94, 16.55 ppm; 4.99 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 59 + QE MET 59 OK 100 100 - 100 - 4.9=100 HA GLN 83 - QE MET 59 OK 42 96 - 44 - 1933/3.4=9, 1917/4.1=9...(10) HA ALA 15 - QE MET 59 OK 20 100 - 20 - 1917/4.1=5, 1933/3.4=5...(5) Peak 1942 from cnoeabs.peaks (1.90, 1.94, 16.55 ppm; 2.40 A): 3 out of 13 assignments used, quality = 0.46: * HB2 MET 59 + QE MET 59 OK 31 100 - 31 - 4.1=20, 1.8/1922=6...(5) HB2 PRO 43 + QE MET 59 OK 13 99 - 13 - 1913=2, 1912/3.4=2...(5) HB2 GLU 56 + QE MET 59 OK 11 85 - 13 - 3.0/8377=2, ~8992=1...(4) HB3 PRO 11 - QE MET 59 lone 4 97 - 4 - QE MET 42 - QE MET 59 lone 4 99 - 4 - HB VAL 67 - QE MET 59 lone 3 100 - 3 - HB2 ARG 25 - QE MET 59 lone 3 87 - 3 - QE MET 82 - QE MET 59 lone 3 81 - 3 - HB3 ARG 36 - QE MET 59 lone 2 76 - 3 - HB ILE 33 - QE MET 59 lone 2 100 - 2 - HB2 GLN 71 - QE MET 59 lone 1 81 - 1 - HB3 LYS 84 - QE MET 59 lone 0 63 - 1 - HB3 GLU 72 - QE MET 59 lone 0 71 - 1 - Peak 1943 from cnoeabs.peaks (2.14, 1.94, 16.55 ppm; 3.93 A): 2 out of 9 assignments used, quality = 0.95: * HB3 MET 59 + QE MET 59 OK 92 100 - 92 - 4.1=87, 1.8/1942=20...(6) HB2 MET 27 + QE MET 59 OK 39 93 - 42 - 2.8/1944=6, 2.8/1944=6...(16) HB3 GLN 83 - QE MET 59 OK 26 100 - 26 - 3.0/1941=5, 1935/3.4=3...(11) HB2 GLN 83 - QE MET 59 OK 26 99 - 26 - 3.0/1941=5, 1935/3.4=3...(11) HG2 ARG 16 - QE MET 59 OK 22 100 - 22 - 1.8/8378=8, ~8380=4...(8) HB3 LEU 17 - QE MET 59 OK 15 65 - 22 - 1.8/8378=8, 3.1/8379=4...(5) HB3 MET 82 - QE MET 59 OK 12 87 - 13 - 2773=1, 4.7/7177=1...(4) HB2 LEU 41 - QE MET 59 poor 9 60 - 16 - 3.1/8379=4, 3.1/7985=3, ~8381=1 HB3 GLU 75 - QE MET 59 poor 9 63 - 15 - 3.0/1945=3, 2504/3.4=2...(5) Peak 1944 from cnoeabs.peaks (2.53, 1.94, 16.55 ppm; 4.56 A): 3 out of 5 assignments used, quality = 1.00: * HG2 MET 59 + QE MET 59 OK 100 100 - 100 - 3.4=100 HG2 MET 27 + QE MET 59 OK 59 100 - 59 - 1936/3.4=8, 1920/4.1=7...(20) HG3 MET 27 + QE MET 59 OK 58 99 - 59 - 1936/3.4=8, 1920/4.1=7...(20) HG3 MET 76 - QE MET 59 OK 27 100 - 27 - 1920/4.1=3, 1936/3.4=3...(11) HG3 GLU 64 - QE MET 59 OK 12 96 - 12 - 8503=2, 1920/4.1=1 Peak 1945 from cnoeabs.peaks (2.59, 1.94, 16.55 ppm; 4.31 A): 1 out of 4 assignments used, quality = 1.00: * HG3 MET 59 + QE MET 59 OK 100 100 - 100 - 3.4=100 HB3 ASN 34 - QE MET 59 OK 24 100 - 24 - 1921/4.1=5, 1900/4.9=4...(9) HG3 GLU 75 - QE MET 59 OK 19 76 - 25 - 1921/4.1=4, 1912/4.1=3...(10) HB2 ASP 85 - QE MET 59 lone 10 93 - 10 - 1921/4.1=2, 1900/4.9=2...(4) Peak 1946 from cnoeabs.peaks (1.94, 1.94, 16.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 59 + QE MET 59 OK 100 100 - 100 Peak 1948 from cnoeabs.peaks (7.98, 4.14, 61.56 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 60 + HA TYR 60 OK 100 100 - 100 - 3.0=100 H ALA 77 + HA TYR 60 OK 50 89 - 56 - 8827/5.7=12, 7071=8...(15) H GLY 44 - HA TYR 60 OK 23 93 - 24 - 6810/3.6=4, 6565=3...(10) Peak 1949 from cnoeabs.peaks (4.14, 4.14, 61.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 60 + HA TYR 60 OK 100 100 - 100 Peak 1950 from cnoeabs.peaks (3.01, 4.14, 61.56 ppm; 3.76 A): 1 out of 4 assignments used, quality = 1.00: * HB2 TYR 60 + HA TYR 60 OK 100 100 - 100 - 3.0=100 HB2 ASN 28 - HA TYR 60 OK 34 97 - 35 - 1969/3.0=7, 6798/3.0=6...(12) HB3 ASN 12 - HA TYR 60 OK 13 100 - 13 - 6798/3.0=3, 6812/3.6=3...(5) HE3 LYS 26 - HA TYR 60 lone 3 57 - 4 - Peak 1951 from cnoeabs.peaks (3.10, 4.14, 61.56 ppm; 3.39 A): 2 out of 3 assignments used, quality = 1.00: * HB3 TYR 60 + HA TYR 60 OK 100 100 - 100 - 3.0=100 HD2 ARG 63 + HA TYR 60 OK 49 95 - 52 - 6799/3.0=7, 8488/3.7=6...(15) HB3 HIS 3 - HA TYR 60 lone 7 100 - 6 - 6813/3.6=1, 6799/3.0=1 Peak 1952 from cnoeabs.peaks (7.17, 4.14, 61.56 ppm; 3.37 A): 3 out of 6 assignments used, quality = 0.92: * QD TYR 60 + HA TYR 60 OK 89 100 - 89 - 3.7=73, 6814/3.6=18...(8) H LYS 37 + HA TYR 60 OK 16 85 - 19 - 6814/3.6=6, 6800/3.0=4...(5) H ARG 25 + HA TYR 60 OK 12 93 - 13 - 6800/3.0=3, 1971/3.0=2...(5) QD PHE 74 - HA TYR 60 poor 10 76 - 13 - 6814/3.6=2, 6800/3.0=2...(5) HZ PHE 74 - HA TYR 60 lone 6 78 - 7 - 6800/3.0=1, 1971/3.0=1 HD2 HIS 23 - HA TYR 60 lone 4 95 - 4 - Peak 1953 from cnoeabs.peaks (6.60, 4.14, 61.56 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.87: * QE TYR 60 + HA TYR 60 OK 87 100 - 87 - 5.7=62, 2.2/1952=32...(9) Peak 1954 from cnoeabs.peaks (7.21, 4.14, 61.56 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 61 + HA TYR 60 OK 100 100 - 100 - 3.6=100 H LYS 37 - HA TYR 60 OK 20 87 - 23 - 6802/3.0=7, 1973/3.0=5...(6) HE ARG 16 - HA TYR 60 lone 6 83 - 7 - 6802/3.0=2, 1973/3.0=1 Peak 1955 from cnoeabs.peaks (8.43, 4.14, 61.56 ppm; 4.47 A): 3 out of 4 assignments used, quality = 0.87: * H ARG 63 + HA TYR 60 OK 73 100 - 74 - 6840/3.6=18, 6838/4.9=14...(16) H ARG 31 + HA TYR 60 OK 30 100 - 30 - 6819/3.6=6, 6367=3...(14) H GLU 56 + HA TYR 60 OK 29 100 - 29 - 8371/4.9=7, 6819/3.6=7...(7) H ASP 85 - HA TYR 60 lone 4 68 - 5 - 6819/3.6=1 Peak 1956 from cnoeabs.peaks (1.98, 4.14, 61.56 ppm; 3.85 A): 5 out of 15 assignments used, quality = 0.84: HB3 ARG 63 + HA TYR 60 OK 52 100 - 52 - 4.0/1955=10, 3.8/1951=8...(14) * HB2 ARG 63 + HA TYR 60 OK 52 100 - 52 - 4.0/1955=10, 3.8/1951=8...(14) HG3 PRO 43 + HA TYR 60 OK 13 76 - 17 - ~1515=2, 2.3/1508=2...(10) HB2 GLU 75 + HA TYR 60 OK 12 99 - 12 - 4.1/7053=3, 1.8/8410=2...(5) HB2 ARG 65 + HA TYR 60 OK 10 65 - 16 - 3.0/8532=5, 4.0/8530=4...(4) HG2 GLU 75 - HA TYR 60 poor 10 93 - 10 - 3.0/8410=2, ~6795=2...(4) HB2 LEU 20 - HA TYR 60 lone 5 87 - 6 - ~8417=1, ~6785=1 HB ILE 19 - HA TYR 60 lone 4 100 - 4 - HB2 LYS 21 - HA TYR 60 lone 4 100 - 4 - HB2 GLU 13 - HA TYR 60 lone 3 100 - 3 - HG2 GLU 13 - HA TYR 60 lone 3 97 - 3 - HB2 GLU 14 - HA TYR 60 lone 2 95 - 3 - HG12 ILE 19 - HA TYR 60 lone 2 100 - 2 - HB3 GLU 14 - HA TYR 60 lone 1 63 - 2 - HB3 HIS 4 - HA TYR 60 lone 1 100 - 1 - Peak 1957 from cnoeabs.peaks (1.98, 4.14, 61.56 ppm; 3.85 A): 5 out of 16 assignments used, quality = 0.85: * HB3 ARG 63 + HA TYR 60 OK 52 100 - 52 - 4.0/1955=10, 3.8/1951=8...(14) HB2 ARG 63 + HA TYR 60 OK 52 100 - 52 - 4.0/1955=10, 3.8/1951=8...(14) HG3 PRO 43 + HA TYR 60 OK 14 78 - 17 - ~1515=2, 2.3/1508=2...(10) HB2 GLU 75 + HA TYR 60 OK 12 100 - 12 - 4.1/7053=3, 1.8/8410=2...(5) HB2 ARG 65 + HA TYR 60 OK 11 68 - 16 - 3.0/8532=5, 4.0/8530=4...(4) HG2 GLU 75 - HA TYR 60 poor 10 95 - 10 - 3.0/8410=2, ~6795=2...(4) HB2 LEU 20 - HA TYR 60 lone 5 85 - 6 - ~8417=1, ~6785=1 HB ILE 19 - HA TYR 60 lone 4 100 - 4 - HB2 LYS 21 - HA TYR 60 lone 4 100 - 4 - HB2 GLU 13 - HA TYR 60 lone 3 100 - 3 - HG3 PRO 11 - HA TYR 60 lone 3 60 - 5 - ~6788=2 HG2 GLU 13 - HA TYR 60 lone 3 98 - 3 - HG12 ILE 19 - HA TYR 60 lone 2 100 - 2 - HB2 GLU 14 - HA TYR 60 lone 2 93 - 3 - HB3 GLU 14 - HA TYR 60 lone 1 60 - 2 - HB3 HIS 4 - HA TYR 60 lone 1 100 - 1 - Peak 1958 from cnoeabs.peaks (3.76, 3.01, 37.02 ppm; 4.76 A): 3 out of 12 assignments used, quality = 0.95: * HA ALA 57 + HB2 TYR 60 OK 88 100 - 88 - 1877/1.8=35, 1876=34...(14) HA ARG 36 + HB2 TYR 60 OK 41 95 - 43 - 1966/1.8=9, 1123/2.5=8...(10) HA LEU 35 + HB2 TYR 60 OK 28 100 - 28 - 7810/2.5=7, 1966/1.8=6...(6) HA ALA 57 - HB2 ASN 28 OK 17 56 - 31 - 1876=10, ~861=4, ~8353=3...(11) HA ILE 19 - HB2 TYR 60 OK 12 81 - 15 - 8401/2.5=3, 1966/1.8=3...(6) HA VAL 81 - HB2 TYR 60 OK 11 71 - 15 - 8401/2.5=3, 6805/4.7=2...(5) HA LEU 35 - HB2 ASN 28 poor 6 54 - 11 - ~7605=3, 1065/8628=2 HA3 GLY 32 - HB2 TYR 60 lone 5 78 - 6 - HA VAL 81 - HB2 ASN 28 lone 3 32 - 9 - 2729/4.3=2, ~7590=2 HA ARG 36 - HB2 ASN 28 lone 3 48 - 6 - HA ILE 19 - HB2 ASN 28 lone 2 38 - 5 - ~7586=1 HA3 GLY 32 - HB2 ASN 28 lone 2 37 - 5 - 995/3.5=1, ~991=1 Peak 1959 from cnoeabs.peaks (7.98, 3.01, 37.02 ppm; 4.02 A): 2 out of 6 assignments used, quality = 1.00: * H TYR 60 + HB2 TYR 60 OK 100 100 - 100 - 4.0=100 H ALA 77 + HB2 TYR 60 OK 48 89 - 55 - 8827/4.4=19, 1967/1.8=11...(9) H TYR 60 - HB2 ASN 28 OK 18 56 - 32 - 6798=9, 3.0/1950=7...(8) H GLY 44 - HB2 TYR 60 OK 16 93 - 17 - 1948/3.0=4, 1967/1.8=4...(6) H ALA 77 - HB2 ASN 28 lone 3 44 - 6 - H GLY 44 - HB2 ASN 28 lone 1 47 - 3 - Peak 1960 from cnoeabs.peaks (4.14, 3.01, 37.02 ppm; 3.91 A): 1 out of 12 assignments used, quality = 1.00: * HA TYR 60 + HB2 TYR 60 OK 100 100 - 100 - 3.0=100 HA LEU 62 - HB2 TYR 60 OK 34 100 - 34 - 1968/1.8=7, 4.9/8435=7...(9) HA ASP 73 - HB2 TYR 60 OK 28 87 - 33 - 1968/1.8=6, 8736/2.5=6...(10) HA TYR 60 - HB2 ASN 28 OK 23 56 - 41 - 1950=11, 3.0/1969=7...(12) HA ARG 31 - HB2 TYR 60 poor 9 73 - 13 - ~1955=3, 1968/1.8=2...(5) HB THR 30 - HB2 TYR 60 lone 8 87 - 10 - 1968/1.8=2, 5542/2.5=1...(4) HA PRO 43 - HB2 TYR 60 poor 8 68 - 12 - 1499/4.0=2, 3.6/1959=2...(5) HA LEU 62 - HB2 ASN 28 lone 3 55 - 5 - 4.9/8435=2 HB THR 30 - HB2 ASN 28 lone 2 42 - 5 - HA ASP 73 - HB2 ASN 28 lone 2 42 - 4 - HA PRO 43 - HB2 ASN 28 lone 1 31 - 2 - HA ARG 31 - HB2 ASN 28 lone 1 34 - 2 - Peak 1961 from cnoeabs.peaks (3.01, 3.01, 37.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 TYR 60 + HB2 TYR 60 OK 100 100 - 100 HB2 ASN 28 + HB2 ASN 28 OK 51 51 - 100 Peak 1962 from cnoeabs.peaks (3.10, 3.01, 37.02 ppm; 2.89 A): 1 out of 6 assignments used, quality = 1.00: * HB3 TYR 60 + HB2 TYR 60 OK 100 100 - 100 - 1.8=100 HD2 ARG 63 - HB2 TYR 60 OK 30 95 - 32 - 1951/3.0=6, 8488/2.5=4...(13) HB3 TYR 60 - HB2 ASN 28 OK 16 56 - 28 - 1969=9, 3.0/1950=4...(11) HB3 HIS 3 - HB2 TYR 60 lone 4 100 - 4 - HD2 ARG 63 - HB2 ASN 28 lone 2 48 - 3 - HB3 HIS 3 - HB2 ASN 28 lone 0 55 - 1 - Peak 1963 from cnoeabs.peaks (7.17, 3.01, 37.02 ppm; 3.72 A): 1 out of 12 assignments used, quality = 1.00: * QD TYR 60 + HB2 TYR 60 OK 100 100 - 100 - 2.5=100 H LYS 37 - HB2 TYR 60 OK 23 85 - 27 - 1971/1.8=5, 6814/4.7=5...(9) QD TYR 60 - HB2 ASN 28 OK 20 56 - 36 - 2.5/1969=7, 5543=5...(12) H ARG 25 - HB2 TYR 60 OK 15 93 - 16 - 1971/1.8=3, 1952/3.0=3...(6) QD PHE 74 - HB2 TYR 60 OK 12 76 - 16 - 1971/1.8=3, 1952/3.0=2...(6) QD PHE 74 - HB2 ASN 28 poor 9 35 - 24 - ~860=4, 5557/1.8=3...(9) HZ PHE 74 - HB2 TYR 60 lone 7 78 - 9 - 1971/1.8=2, 1952/3.0=1 HD2 HIS 23 - HB2 TYR 60 lone 5 95 - 5 - 1971/1.8=1 HZ PHE 74 - HB2 ASN 28 poor 4 37 - 12 - ~860=4, ~846=2, 5566/3.5=2 H LYS 37 - HB2 ASN 28 lone 2 41 - 5 - H ARG 25 - HB2 ASN 28 lone 1 47 - 3 - HD2 HIS 23 - HB2 ASN 28 lone 1 48 - 1 - Peak 1964 from cnoeabs.peaks (6.60, 3.01, 37.02 ppm; 6.15 A): 1 out of 2 assignments used, quality = 1.00: * QE TYR 60 + HB2 TYR 60 OK 100 100 - 100 - 4.4=100 QE TYR 60 - HB2 ASN 28 OK 20 56 - 37 - 2.2/5543=14, 4.4/1969=9...(5) Peak 1965 from cnoeabs.peaks (7.21, 3.01, 37.02 ppm; 3.82 A): 3 out of 6 assignments used, quality = 0.91: * H ALA 61 + HB2 TYR 60 OK 86 100 - 86 - 4.7=55, 6814/2.5=28...(9) H LYS 37 + HB2 TYR 60 OK 25 87 - 29 - 1973/1.8=7, 6802/4.0=5...(8) H ALA 61 + HB2 ASN 28 OK 15 56 - 28 - 6812=9, 3.6/1950=6...(6) HE ARG 16 - HB2 TYR 60 lone 5 83 - 5 - 6802/4.0=2, 1973/1.8=2 H LYS 37 - HB2 ASN 28 lone 2 42 - 5 - HE ARG 16 - HB2 ASN 28 lone 1 40 - 2 - Peak 1966 from cnoeabs.peaks (3.76, 3.10, 37.02 ppm; 4.86 A): 2 out of 6 assignments used, quality = 0.94: * HA ALA 57 + HB3 TYR 60 OK 89 100 - 89 - 1877=40, 1876/1.8=30...(14) HA ARG 36 + HB3 TYR 60 OK 43 95 - 45 - 1123/2.5=9, 1958/1.8=8...(10) HA LEU 35 - HB3 TYR 60 OK 29 100 - 29 - 7810/2.5=8, 1958/1.8=5...(7) HA ILE 19 - HB3 TYR 60 OK 13 81 - 15 - 8401/2.5=3, 1958/1.8=2...(6) HA VAL 81 - HB3 TYR 60 OK 12 71 - 16 - 8401/2.5=3, 6805/4.7=2...(5) HA3 GLY 32 - HB3 TYR 60 lone 5 78 - 6 - Peak 1967 from cnoeabs.peaks (7.98, 3.10, 37.02 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 60 + HB3 TYR 60 OK 100 100 - 100 - 4.0=100 H ALA 77 + HB3 TYR 60 OK 49 89 - 56 - 8827/4.4=19, 8826/2.5=10...(10) H GLY 44 - HB3 TYR 60 OK 17 93 - 18 - 1948/3.0=4, 1959/1.8=3...(6) Peak 1968 from cnoeabs.peaks (4.14, 3.10, 37.02 ppm; 3.72 A): 1 out of 6 assignments used, quality = 1.00: * HA TYR 60 + HB3 TYR 60 OK 100 100 - 100 - 3.0=100 HA LEU 62 - HB3 TYR 60 OK 35 100 - 35 - 1960/1.8=5, 6811/4.7=5...(9) HA ASP 73 - HB3 TYR 60 OK 26 87 - 31 - 3.0/8408=6, 8736/2.5=5...(10) HA ARG 31 - HB3 TYR 60 poor 9 73 - 12 - ~1955=2, 1960/1.8=1...(5) HB THR 30 - HB3 TYR 60 lone 9 87 - 10 - 1960/1.8=1, 5542/2.5=1 HA PRO 43 - HB3 TYR 60 poor 8 68 - 11 - 3.6/1967=2, 1499/4.0=2...(5) Peak 1969 from cnoeabs.peaks (3.01, 3.10, 37.02 ppm; 2.89 A): 1 out of 4 assignments used, quality = 1.00: * HB2 TYR 60 + HB3 TYR 60 OK 100 100 - 100 - 1.8=100 HB2 ASN 28 - HB3 TYR 60 OK 25 97 - 25 - 1962=5, 1950/3.0=4...(11) HB3 ASN 12 - HB3 TYR 60 lone 8 100 - 7 - 1950/3.0=1, 6798/4.0=1...(5) HE3 LYS 26 - HB3 TYR 60 lone 2 57 - 3 - Peak 1970 from cnoeabs.peaks (3.10, 3.10, 37.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 60 + HB3 TYR 60 OK 100 100 - 100 Peak 1971 from cnoeabs.peaks (7.17, 3.10, 37.02 ppm; 3.69 A): 1 out of 6 assignments used, quality = 1.00: * QD TYR 60 + HB3 TYR 60 OK 100 100 - 100 - 2.5=100 H LYS 37 - HB3 TYR 60 OK 21 85 - 24 - 6814/4.7=4, 1963/1.8=4...(8) H ARG 25 - HB3 TYR 60 OK 15 93 - 16 - 1963/1.8=3, 1952/3.0=3...(6) QD PHE 74 - HB3 TYR 60 OK 13 76 - 17 - 1963/1.8=2, 1952/3.0=2...(6) HZ PHE 74 - HB3 TYR 60 lone 7 78 - 9 - 1963/1.8=1, 1952/3.0=1 HD2 HIS 23 - HB3 TYR 60 lone 5 95 - 5 - Peak 1972 from cnoeabs.peaks (6.60, 3.10, 37.02 ppm; 6.34 A): 1 out of 1 assignment used, quality = 1.00: * QE TYR 60 + HB3 TYR 60 OK 100 100 - 100 - 4.4=100 Peak 1973 from cnoeabs.peaks (7.21, 3.10, 37.02 ppm; 3.81 A): 2 out of 3 assignments used, quality = 0.89: * H ALA 61 + HB3 TYR 60 OK 86 100 - 86 - 4.7=55, 6814/2.5=28...(11) H LYS 37 + HB3 TYR 60 OK 23 87 - 26 - 1965/1.8=7, 6802/4.0=5...(7) HE ARG 16 - HB3 TYR 60 lone 5 83 - 5 - 6802/4.0=2, 1954/3.0=1 Peak 1974 from cnoeabs.peaks (7.21, 4.01, 55.41 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 61 + HA ALA 61 OK 100 100 - 100 - 3.0=100 H LYS 37 - HA ALA 61 OK 20 87 - 23 - 6826/3.6=7, 1983/2.1=6...(5) HE ARG 16 - HA ALA 61 lone 3 83 - 4 - 6826/3.6=1 Peak 1975 from cnoeabs.peaks (4.01, 4.01, 55.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 61 + HA ALA 61 OK 100 100 - 100 Peak 1976 from cnoeabs.peaks (1.39, 4.01, 55.41 ppm; 3.02 A): 1 out of 7 assignments used, quality = 1.00: * QB ALA 61 + HA ALA 61 OK 100 100 - 100 - 2.1=100 HG2 LYS 80 - HA ALA 61 OK 14 100 - 14 - 6828/3.6=3, 6817/3.0=2 QB ALA 48 - HA ALA 61 OK 11 95 - 11 - 6817/3.0=2, 6828/3.6=2, 1984=1 HB3 LEU 20 - HA ALA 61 poor 10 78 - 12 - 6817/3.0=1, 4.0/8430=1, ~390=1 HG2 LYS 26 - HA ALA 61 lone 6 95 - 6 - 6817/3.0=1 HG3 LYS 26 - HA ALA 61 lone 6 95 - 6 - 6817/3.0=1 HG LEU 35 - HA ALA 61 lone 6 68 - 8 - ~7804=2, 6817/3.0=1 Peak 1977 from cnoeabs.peaks (7.71, 4.01, 55.41 ppm; 4.64 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 62 + HA ALA 61 OK 100 100 - 100 - 3.6=100 HD21 ASN 34 - HA ALA 61 OK 31 83 - 38 - 6818/3.0=9, ~7762=7...(8) H LYS 80 - HA ALA 61 OK 16 73 - 22 - 1986/2.1=5, 6818/3.0=4...(6) Peak 1978 from cnoeabs.peaks (7.34, 4.01, 55.41 ppm; 4.33 A): 3 out of 3 assignments used, quality = 0.90: * H GLU 64 + HA ALA 61 OK 72 100 - 72 - 6860/3.6=18, 4.0/1979=17...(14) H GLY 58 + HA ALA 61 OK 50 73 - 68 - 8421/2.1=11, ~1887=10...(15) HE ARG 36 + HA ALA 61 OK 28 96 - 29 - 6836/3.6=7, 8421/2.1=5...(9) Peak 1979 from cnoeabs.peaks (2.39, 4.01, 55.41 ppm; 4.99 A): 1 out of 4 assignments used, quality = 0.68: * HB2 GLU 64 + HA ALA 61 OK 68 100 - 68 - 1.8/2117=16, 2109=16...(12) HG3 GLU 72 - HA ALA 61 lone 8 97 - 8 - 2120/2117=1, 6871/1978=1...(4) HG2 GLN 83 - HA ALA 61 lone 5 97 - 5 - HG3 GLN 83 - HA ALA 61 lone 5 96 - 5 - Peak 1980 from cnoeabs.peaks (1.86, 4.01, 55.41 ppm; 3.89 A): 7 out of 10 assignments used, quality = 0.94: * HB3 GLU 64 + HA ALA 61 OK 57 100 - 57 - 1.8/1979=18, 2117=11...(13) HB3 ARG 66 + HA ALA 61 OK 55 97 - 58 - 1.8/8443=9, 8998/2.1=8...(18) HB3 LYS 84 + HA ALA 61 OK 30 89 - 33 - 3.0/8433=8, 1.8/8443=6...(11) HB2 ARG 36 + HA ALA 61 OK 20 71 - 28 - 8439/2.1=4, 8483/3.6=3...(9) HB3 GLU 56 + HA ALA 61 OK 18 87 - 21 - 3.9/8431=3, 4.4/8343=3...(8) HB2 LEU 29 + HA ALA 61 OK 16 99 - 16 - 8439/2.1=2, 4.6/8430=2...(7) HG LEU 29 + HA ALA 61 OK 15 97 - 15 - 8439/2.1=2, 2.1/8445=1...(7) HB2 GLN 71 - HA ALA 61 poor 9 73 - 12 - 3.0/8673=2, ~6807=2...(4) HB3 GLU 72 - HA ALA 61 lone 5 83 - 7 - 3.0/1979=2, 2419/1979=1 HB2 HIS 4 - HA ALA 61 lone 1 93 - 2 - Peak 1981 from cnoeabs.peaks (3.70, 1.39, 18.35 ppm; 4.20 A): 4 out of 8 assignments used, quality = 0.86: * HA2 GLY 58 + QB ALA 61 OK 72 100 - 73 - 1888=20, 1887/2.9=16...(13) HD2 PRO 11 + QB ALA 61 OK 31 93 - 33 - 6806/2.9=7, ~8443=4...(11) HA ALA 39 + QB ALA 61 OK 18 100 - 18 - 7918/2.9=6, ~6505=2...(4) HA2 GLY 58 + QB ALA 48 OK 10 57 - 18 - 1888=5, 1.8/1894=4...(6) HD2 PRO 11 - QB ALA 48 poor 8 48 - 17 - 7245/8087=2, ~6603=2...(8) HA GLU 75 - QB ALA 61 lone 6 71 - 9 - 6806/2.9=1 HA ALA 39 - QB ALA 48 lone 2 57 - 4 - HA GLU 75 - QB ALA 48 lone 2 33 - 5 - ~7038=1 Peak 1982 from cnoeabs.peaks (3.84, 1.39, 18.35 ppm; 4.41 A): 5 out of 12 assignments used, quality = 0.94: * HA3 GLY 58 + QB ALA 61 OK 79 100 - 79 - 1894=21, 1.8/1981=20...(14) HA ARG 65 + QB ALA 61 OK 52 100 - 52 - 3.0/8425=14, 3.6/8540=10...(10) HA GLN 71 + QB ALA 61 OK 21 97 - 22 - 6807/2.9=4, 6822/3.6=3...(6) HA THR 55 + QB ALA 61 OK 15 81 - 19 - 3.6/8427=6, 6807/2.9=2...(5) HA3 GLY 58 + QB ALA 48 OK 12 57 - 21 - 1894=5, 1.8/1888=4...(7) HA GLN 71 - QB ALA 48 poor 8 51 - 16 - 8664/3.7=8, 8673/2.1=1, ~8670=1 HA ARG 65 - QB ALA 48 poor 6 55 - 11 - 3.6/8540=3, 3.0/8425=2 HB3 SER 86 - QB ALA 61 lone 4 90 - 4 - HB2 SER 86 - QB ALA 61 lone 4 89 - 4 - HA THR 55 - QB ALA 48 lone 2 39 - 5 - HB3 SER 86 - QB ALA 48 lone 1 46 - 2 - HB2 SER 86 - QB ALA 48 lone 1 44 - 2 - Peak 1983 from cnoeabs.peaks (7.21, 1.39, 18.35 ppm; 3.09 A): 1 out of 6 assignments used, quality = 1.00: * H ALA 61 + QB ALA 61 OK 100 100 - 100 - 2.9=100 H LYS 37 - QB ALA 61 OK 22 87 - 25 - 6826/3.6=5, 4.6/9029=5...(6) H ALA 61 - QB ALA 48 poor 8 57 - 14 - 6817=4, 3.0/1976=2, 4.7/6828=1 HE ARG 16 - QB ALA 61 lone 3 83 - 4 - H LYS 37 - QB ALA 48 lone 2 43 - 5 - HE ARG 16 - QB ALA 48 lone 1 40 - 2 - 7307/4.7=1 Peak 1984 from cnoeabs.peaks (4.01, 1.39, 18.35 ppm; 2.91 A): 1 out of 20 assignments used, quality = 1.00: * HA ALA 61 + QB ALA 61 OK 100 100 - 100 - 2.1=100 HA ALA 48 - QB ALA 48 OK 30 30 - 100 - 2.1=100 HA ARG 63 - QB ALA 61 OK 27 93 - 29 - 2.9/8427=5, 3.6/8421=4...(11) HD3 PRO 11 - QB ALA 61 OK 15 89 - 17 - 1.8/1981=3, ~6806=2...(7) HA PHE 74 - QB ALA 61 OK 10 92 - 11 - 8749/8453=2, 6816/2.9=2...(4) HA THR 30 - QB ALA 61 poor 9 83 - 11 - 3.6/8427=2, 6816/2.9=1 HA3 GLY 44 - QB ALA 61 lone 7 100 - 6 - 3.0/8424=1, 6816/2.9=1 HA ALA 61 - QB ALA 48 poor 7 57 - 12 - 1976=3, 3.0/6817=2, 3.6/6828=1 HA ALA 48 - QB ALA 61 lone 6 65 - 9 - 1577=2, 2.9/6604=2, 3.6/6613=1 HA ALA 79 - QB ALA 61 lone 6 83 - 7 - 3.6/1986=2 HA ILE 33 - QB ALA 61 lone 4 83 - 5 - 3.2/7737=1 HA2 GLY 32 - QB ALA 61 lone 3 97 - 3 - HD3 PRO 11 - QB ALA 48 lone 3 44 - 8 - HA ALA 79 - QB ALA 48 lone 3 40 - 8 - 1577=2, 1575/2.9=1 HA PHE 74 - QB ALA 48 lone 2 47 - 5 - HA ARG 63 - QB ALA 48 lone 2 48 - 4 - HA ILE 33 - QB ALA 48 lone 1 40 - 3 - HA THR 30 - QB ALA 48 lone 1 40 - 3 - HA3 GLY 44 - QB ALA 48 lone 1 56 - 2 - HA2 GLY 32 - QB ALA 48 lone 1 52 - 1 - Peak 1985 from cnoeabs.peaks (1.39, 1.39, 18.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 61 + QB ALA 61 OK 100 100 - 100 QB ALA 48 + QB ALA 48 OK 49 49 - 100 Peak 1986 from cnoeabs.peaks (7.71, 1.39, 18.35 ppm; 3.47 A): 1 out of 6 assignments used, quality = 0.96: * H LEU 62 + QB ALA 61 OK 96 100 - 96 - 3.6=92, 6826/2.9=21...(12) HD21 ASN 34 - QB ALA 61 OK 19 83 - 23 - 6818/2.9=6, 1977/2.1=4...(8) H LYS 80 - QB ALA 61 OK 15 73 - 20 - 6818/2.9=3, 7125=2...(8) H LEU 62 - QB ALA 48 poor 9 57 - 16 - 6828=4, 3.6/1976=2...(5) H LYS 80 - QB ALA 48 poor 4 35 - 13 - 7120/2.1=2, 7125=2...(6) HD21 ASN 34 - QB ALA 48 lone 1 40 - 3 - Peak 1987 from cnoeabs.peaks (7.71, 4.14, 57.90 ppm; 3.40 A): 1 out of 9 assignments used, quality = 1.00: * H LEU 62 + HA LEU 62 OK 100 100 - 100 - 3.0=100 H LEU 62 - HA ASP 73 OK 15 88 - 17 - 6829=4, 4.7/6811=2...(5) HD21 ASN 34 - HA LEU 62 OK 14 83 - 17 - 1977/4.8=2, 6842/3.6=2...(11) H LEU 62 - HA ARG 31 OK 11 40 - 28 - 6835/3.0=6, 6829=5...(12) H LYS 80 - HA LEU 62 OK 11 73 - 15 - 6842/3.6=2, 1986/4.9=1...(9) H LYS 80 - HA ASP 73 lone 2 58 - 3 - HD21 ASN 34 - HA ASP 73 lone 1 67 - 1 - H LYS 80 - HA ARG 31 lone 1 24 - 3 - HD21 ASN 34 - HA ARG 31 lone 0 28 - 1 - Peak 1988 from cnoeabs.peaks (4.14, 4.14, 57.90 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * HA LEU 62 + HA LEU 62 OK 100 100 - 100 HA ASP 73 + HA ASP 73 OK 75 75 - 100 HA ARG 31 - HA ARG 31 OK 26 26 - 100 Peak 1989 from cnoeabs.peaks (1.74, 4.14, 57.90 ppm; 2.83 A): 2 out of 18 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 93 100 - 93 - 3.0=83, 6830/3.0=10...(22) HB3 LEU 62 + HA LEU 62 OK 93 100 - 93 - 3.0=83, 6830/3.0=10...(22) HB3 LEU 41 - HA LEU 62 OK 23 100 - 23 - 1403/3.9=3, 1404/3.9=3...(11) HB2 MET 76 - HA LEU 62 OK 12 76 - 16 - 4.0/2440=2, 1.8/2442=2...(6) HB2 LEU 62 - HA ARG 31 poor 9 40 - 22 - 1997=2, 2003/3.0=2...(10) HB3 LEU 62 - HA ARG 31 poor 9 40 - 22 - 2006=2, 2012/3.0=2...(10) HB2 LEU 62 - HA ASP 73 lone 9 88 - 10 - 1997=1, 4.0/1987=1 HB3 LEU 62 - HA ASP 73 lone 9 88 - 10 - 2006=1, 4.0/1987=1 HB ILE 22 - HA LEU 62 lone 8 98 - 8 - ~554=1 HB2 MET 76 - HA ARG 31 poor 5 25 - 20 - 1.8/2539=2, 2530=2...(11) HB3 LEU 41 - HA ASP 73 lone 4 88 - 5 - 1398/3.6=2 HB2 MET 76 - HA ASP 73 lone 4 61 - 6 - 4.0/2440=2, 4.4/8737=1 HB2 MET 42 - HA LEU 62 lone 3 68 - 4 - HB ILE 22 - HA ASP 73 lone 1 84 - 1 - HB2 MET 42 - HA ASP 73 lone 1 54 - 2 - HB3 LEU 41 - HA ARG 31 lone 1 40 - 1 - HB ILE 22 - HA ARG 31 lone 0 38 - 1 - HB2 MET 42 - HA ARG 31 lone 0 22 - 1 - Peak 1990 from cnoeabs.peaks (1.74, 4.14, 57.90 ppm; 2.83 A): 2 out of 18 assignments used, quality = 1.00: * HB3 LEU 62 + HA LEU 62 OK 93 100 - 93 - 3.0=83, 6830/3.0=10...(22) HB2 LEU 62 + HA LEU 62 OK 93 100 - 93 - 3.0=83, 6830/3.0=10...(22) HB3 LEU 41 - HA LEU 62 OK 23 100 - 23 - 1403/3.9=3, 1404/3.9=3...(11) HB2 MET 76 - HA LEU 62 OK 12 78 - 16 - 4.0/2440=2, 1.8/2442=2...(6) HB3 LEU 62 - HA ARG 31 poor 9 40 - 22 - 2006=2, 2012/3.0=2...(10) HB2 LEU 62 - HA ARG 31 poor 9 40 - 22 - 1997=2, 2003/3.0=2...(10) HB3 LEU 62 - HA ASP 73 lone 9 88 - 10 - 2006=1, 4.0/1987=1 HB2 LEU 62 - HA ASP 73 lone 9 88 - 10 - 1997=1, 4.0/1987=1 HB ILE 22 - HA LEU 62 lone 8 99 - 8 - ~554=1 HB2 MET 76 - HA ARG 31 poor 5 26 - 20 - 1.8/2539=2, 2530=2...(11) HB3 LEU 41 - HA ASP 73 lone 4 87 - 5 - 1398/3.6=2 HB2 MET 76 - HA ASP 73 lone 4 63 - 6 - 4.0/2440=2, 4.4/8737=1 HB2 MET 42 - HA LEU 62 lone 3 71 - 4 - HB ILE 22 - HA ASP 73 lone 1 85 - 1 - HB2 MET 42 - HA ASP 73 lone 1 56 - 2 - HB3 LEU 41 - HA ARG 31 lone 1 40 - 1 - HB ILE 22 - HA ARG 31 lone 0 38 - 1 - HB2 MET 42 - HA ARG 31 lone 0 23 - 2 - Peak 1991 from cnoeabs.peaks (1.63, 4.14, 57.90 ppm; 3.50 A): 3 out of 36 assignments used, quality = 0.95: * HG LEU 62 + HA LEU 62 OK 89 100 - 89 - 4.3=55, 2.1/2022=16...(22) HG3 ARG 31 + HA ARG 31 OK 33 36 - 91 - 3.9=74, 964/3.0=10...(28) HB3 MET 76 + HA LEU 62 OK 30 100 - 30 - 1.8/2530=4, 2539=3...(13) HG3 ARG 31 - HA LEU 62 OK 25 97 - 26 - 2013/3.0=4, 6846/3.6=3...(12) HG3 ARG 66 - HA LEU 62 OK 18 100 - 18 - 4.9/8543=5, 8444/4.8=2...(7) HG2 ARG 66 - HA LEU 62 OK 18 100 - 18 - 4.9/8543=5, 8444/4.8=2...(7) HB3 MET 76 - HA ARG 31 OK 14 40 - 36 - 1.8/2530=5, 2539=4...(15) HD3 LYS 37 - HA LEU 62 OK 13 83 - 15 - ~7845=3, ~7839=3...(4) HG12 ILE 38 - HA ASP 73 OK 12 81 - 15 - ~7904=4, ~8731=3...(5) HG3 ARG 66 - HA ARG 31 OK 12 40 - 31 - 957/3.9=3, 4.9/8543=2...(15) HG2 ARG 66 - HA ARG 31 OK 12 40 - 31 - 957/3.9=3, 4.9/8543=2...(15) HG LEU 20 - HA LEU 62 OK 11 97 - 11 - 6832/3.0=1, 3.0/8474=1 HG LEU 62 - HA ARG 31 OK 11 40 - 28 - 2014=3, 2.1/2022=3...(15) HD2 LYS 21 - HA LEU 62 OK 10 100 - 10 - 7467/3.9=1, 6832/3.0=1 HD3 LYS 21 - HA LEU 62 OK 10 100 - 10 - 7467/3.9=1, 6832/3.0=1 HB3 MET 76 - HA ASP 73 poor 10 88 - 11 - 4.0/2440=3, 4.4/8737=2...(4) HG12 ILE 38 - HA LEU 62 lone 9 96 - 9 - ~8485=1, 6832/3.0=1, 2033/3.9=1 HG LEU 62 - HA ASP 73 lone 9 88 - 10 - 2014=1, 2.1/2030=1...(6) HG12 ILE 22 - HA LEU 62 poor 8 60 - 13 - ~570=2, ~578=2...(6) HD3 LYS 21 - HA ARG 31 poor 7 40 - 18 - 499/3.6=2, 502/3.0=2...(9) HD2 LYS 21 - HA ARG 31 poor 7 40 - 18 - 499/3.6=2, 502/3.0=2...(9) HD2 LYS 21 - HA ASP 73 lone 6 87 - 7 - HD3 LYS 21 - HA ASP 73 lone 6 87 - 7 - HB2 LYS 51 - HA LEU 62 lone 6 100 - 6 - HG3 ARG 31 - HA ASP 73 lone 6 82 - 7 - 1.8/953=1 HD3 LYS 37 - HA ASP 73 lone 4 67 - 6 - HG3 ARG 66 - HA ASP 73 lone 4 88 - 4 - 4.9/8543=1 HG2 ARG 66 - HA ASP 73 lone 4 87 - 4 - 4.9/8543=1 HB2 LYS 51 - HA ASP 73 lone 3 87 - 4 - HG LEU 20 - HA ASP 73 lone 3 83 - 4 - HB2 LYS 51 - HA ARG 31 lone 2 40 - 5 - HG LEU 20 - HA ARG 31 lone 2 37 - 5 - 411/3.6=2 HG12 ILE 38 - HA ARG 31 lone 1 36 - 3 - HG12 ILE 22 - HA ASP 73 lone 1 47 - 2 - HD3 LYS 37 - HA ARG 31 lone 1 28 - 3 - HG12 ILE 22 - HA ARG 31 lone 0 19 - 1 - Peak 1992 from cnoeabs.peaks (0.87, 4.14, 57.90 ppm; 3.23 A): 2 out of 15 assignments used, quality = 0.96: * QD2 LEU 62 + HA LEU 62 OK 86 100 - 86 - 3.9=55, 2.1/2030=13...(27) QD1 LEU 62 + HA LEU 62 OK 70 81 - 87 - 3.9=55, 2.1/2022=14...(27) QD2 LEU 41 - HA LEU 62 OK 29 100 - 29 - 1417/3.0=5, 1417/3.0=5...(13) QD2 LEU 62 - HA ARG 31 poor 10 40 - 24 - 2022=4, 2028/3.0=3...(12) QD2 LEU 62 - HA ASP 73 lone 7 88 - 8 - 2022=2, 4.7/1987=1, 2.1/2030=1 QD1 ILE 19 - HA LEU 62 lone 6 78 - 8 - ~8485=1, ~9058=1 QD1 LEU 62 - HA ARG 31 poor 6 27 - 22 - 2030=3, 2.1/2022=3...(11) QD2 LEU 41 - HA ASP 73 lone 6 88 - 6 - 1414/3.6=3 QD2 LEU 17 - HA LEU 62 lone 5 83 - 6 - ~8472=1, 6847/3.6=1 QD1 LEU 62 - HA ASP 73 lone 5 65 - 8 - 2030=1, 4.7/1987=1, 2.1/2022=1 QD2 LEU 17 - HA ASP 73 lone 1 67 - 2 - QD1 ILE 19 - HA ASP 73 lone 1 63 - 2 - QD2 LEU 41 - HA ARG 31 lone 1 40 - 2 - QD1 ILE 19 - HA ARG 31 lone 1 26 - 2 - QD2 LEU 17 - HA ARG 31 lone 0 28 - 1 - Peak 1993 from cnoeabs.peaks (0.89, 4.14, 57.90 ppm; 3.09 A): 2 out of 21 assignments used, quality = 0.94: * QD1 LEU 62 + HA LEU 62 OK 83 100 - 83 - 3.9=48, 2.1/2022=13...(27) QD2 LEU 62 + HA LEU 62 OK 66 81 - 82 - 3.9=48, 2.1/2030=12...(27) QD1 LEU 41 - HA LEU 62 OK 28 98 - 29 - 1425/3.0=4, 1425/3.0=4...(14) QD2 LEU 41 - HA LEU 62 OK 21 87 - 25 - 1417/3.0=4, 1417/3.0=4...(11) QD1 ILE 19 - HA LEU 62 lone 9 100 - 9 - QD1 LEU 62 - HA ARG 31 poor 9 40 - 21 - 2030=3, 2.1/2022=3...(11) QD1 LEU 62 - HA ASP 73 lone 7 88 - 8 - 2030=1, 4.7/1987=1, 2.1/2022=1 QD1 ILE 33 - HA LEU 62 lone 6 83 - 8 - 2.1/7725=1 QG1 VAL 78 - HA LEU 62 lone 6 83 - 7 - 4.0/8744=1, 8861/3.0=1 QD2 LEU 62 - HA ARG 31 poor 6 27 - 21 - 2022=3, 2.1/2030=2...(11) QD1 LEU 41 - HA ASP 73 lone 5 84 - 6 - 1422/3.6=2 QD1 ILE 33 - HA ASP 73 lone 5 67 - 8 - 2.1/7725=1 QG1 VAL 78 - HA ASP 73 lone 5 67 - 7 - 4.0/8744=2 QD2 LEU 62 - HA ASP 73 lone 5 65 - 7 - 2022=1, 4.7/1987=1, 2.1/2030=1 QD2 LEU 41 - HA ASP 73 lone 4 71 - 5 - 1414/3.6=2 QD1 ILE 33 - HA ARG 31 lone 3 28 - 10 - 2.1/7725=2, 5.0/7713=1...(5) QD1 ILE 19 - HA ASP 73 lone 2 88 - 3 - QD1 ILE 19 - HA ARG 31 lone 1 40 - 3 - QD1 LEU 41 - HA ARG 31 lone 1 38 - 2 - QG1 VAL 78 - HA ARG 31 lone 1 28 - 3 - QD2 LEU 41 - HA ARG 31 lone 0 30 - 2 - Peak 1994 from cnoeabs.peaks (8.43, 4.14, 57.90 ppm; 3.81 A): 2 out of 12 assignments used, quality = 1.00: * H ARG 63 + HA LEU 62 OK 100 100 - 100 - 3.6=100 H ARG 31 + HA LEU 62 OK 45 100 - 45 - 6835/3.0=7, 6367=6...(18) H ARG 31 - HA ARG 31 OK 40 40 - 100 - 3.0=100 H GLU 56 - HA LEU 62 OK 23 100 - 23 - 6835/3.0=6, 8427/4.9=3...(9) H ARG 63 - HA ARG 31 OK 19 40 - 47 - 6843=7, 952/3.9=6...(20) H ARG 31 - HA ASP 73 OK 15 88 - 17 - 6367=3, 4.7/2440=2...(5) H ARG 63 - HA ASP 73 OK 13 88 - 14 - 6843=2, 4.6/1987=2, 4.6/6861=1 H ASP 85 - HA LEU 62 lone 5 68 - 7 - 4.6/8466=1, 8431/4.8=1 H GLU 56 - HA ASP 73 lone 4 88 - 5 - 8324/8734=2 H GLU 56 - HA ARG 31 lone 4 40 - 9 - 952/3.9=1 H ASP 85 - HA ASP 73 lone 1 54 - 3 - H ASP 85 - HA ARG 31 lone 1 22 - 5 - Peak 1995 from cnoeabs.peaks (4.26, 1.74, 41.80 ppm; 3.15 A): 4 out of 6 assignments used, quality = 0.90: * HA MET 59 + HB2 LEU 62 OK 61 100 - 61 - 1904=20, 1904/1.8=14...(12) HA MET 59 + HB3 LEU 62 OK 61 100 - 61 - 1904=20, 1904/1.8=14...(12) HA ALA 15 + HB2 LEU 62 OK 20 100 - 20 - 2.1/7279=5, ~7279=4...(8) HA ALA 15 + HB3 LEU 62 OK 20 100 - 20 - 2.1/7279=5, ~7279=4...(8) HA GLN 83 - HB2 LEU 62 lone 9 96 - 9 - 6823/4.0=2, 6838/4.6=1...(4) HA GLN 83 - HB3 LEU 62 lone 9 96 - 9 - 6823/4.0=2, 6838/4.6=1...(4) Peak 1996 from cnoeabs.peaks (7.71, 1.74, 41.80 ppm; 2.98 A): 2 out of 6 assignments used, quality = 0.95: H LEU 62 + HB3 LEU 62 OK 77 100 - 77 - 4.0=40, 6830/1.8=16...(21) * H LEU 62 + HB2 LEU 62 OK 77 100 - 77 - 4.0=40, 6830/1.8=16...(21) HD21 ASN 34 - HB2 LEU 62 lone 8 83 - 9 - 1987/3.0=2, 2013/3.0=2 HD21 ASN 34 - HB3 LEU 62 lone 8 83 - 9 - 1987/3.0=2, 2013/3.0=2 H LYS 80 - HB2 LEU 62 lone 6 73 - 9 - 1987/3.0=1, 6842/4.6=1 H LYS 80 - HB3 LEU 62 lone 6 73 - 9 - 1987/3.0=1, 6842/4.6=1 Peak 1997 from cnoeabs.peaks (4.14, 1.74, 41.80 ppm; 3.04 A): 2 out of 12 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 - 100 - 3.0=100 HA LEU 62 + HB3 LEU 62 OK 100 100 - 100 - 3.0=100 HA TYR 60 - HB3 LEU 62 OK 26 100 - 26 - 1955/4.6=5, 4.9/1904=4...(10) HA TYR 60 - HB2 LEU 62 OK 26 100 - 26 - 1955/4.6=5, 4.9/1904=4...(10) HA ARG 31 - HB2 LEU 62 OK 19 78 - 24 - 3.0/2003=2, 2022/3.1=2...(13) HA ARG 31 - HB3 LEU 62 OK 19 78 - 24 - 3.0/2012=2, 2022/3.1=2...(13) HB THR 30 - HB2 LEU 62 OK 12 90 - 13 - 919/4.6=3, 7653/3.1=2...(6) HB THR 30 - HB3 LEU 62 OK 11 90 - 13 - 919/4.6=3, 7653/3.1=2...(6) HA ASP 73 - HB2 LEU 62 OK 11 90 - 12 - 1989=2, 1987/4.0=1, 1989/1.8=1 HA ASP 73 - HB3 LEU 62 OK 11 90 - 12 - 1989=2, 1987/4.0=1, 1989/1.8=1 HA PRO 43 - HB3 LEU 62 lone 3 63 - 4 - HA PRO 43 - HB2 LEU 62 lone 3 63 - 4 - Peak 1998 from cnoeabs.peaks (1.74, 1.74, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100 Peak 1999 from cnoeabs.peaks (1.74, 1.74, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100 HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 Reference assignment not found: HB3 LEU 62 - HB2 LEU 62 Peak 2000 from cnoeabs.peaks (1.63, 1.74, 41.80 ppm; 2.79 A): 2 out of 24 assignments used, quality = 0.99: * HG LEU 62 + HB2 LEU 62 OK 92 100 - 92 - 3.0=83, 2015/1.8=12...(21) HG LEU 62 + HB3 LEU 62 OK 92 100 - 92 - 3.0=83, 2015/1.8=12...(21) HB3 MET 76 - HB3 LEU 62 OK 24 100 - 24 - 2542=2, 2542/1.8=2...(8) HB3 MET 76 - HB2 LEU 62 OK 24 100 - 24 - 2542=2, 2542/1.8=2...(8) HG3 ARG 31 - HB2 LEU 62 OK 17 97 - 17 - 2015=2, 2013/4.0=2...(8) HG3 ARG 31 - HB3 LEU 62 OK 17 97 - 17 - 2015=2, 2013/4.0=2...(8) HG12 ILE 22 - HB3 LEU 62 OK 13 60 - 22 - 2.1/578=3, 1.8/570=3...(10) HG12 ILE 22 - HB2 LEU 62 OK 13 60 - 22 - 2.1/578=3, 1.8/570=3...(10) HD2 LYS 21 - HB3 LEU 62 lone 8 100 - 8 - HD3 LYS 21 - HB3 LEU 62 lone 8 100 - 8 - HD2 LYS 21 - HB2 LEU 62 lone 8 100 - 8 - HD3 LYS 21 - HB2 LEU 62 lone 8 100 - 8 - HG LEU 20 - HB3 LEU 62 lone 7 97 - 7 - HG LEU 20 - HB2 LEU 62 lone 7 97 - 7 - HG12 ILE 38 - HB3 LEU 62 lone 7 96 - 7 - 3.8/1292=1 HG12 ILE 38 - HB2 LEU 62 lone 7 96 - 7 - 3.8/1292=1 HG3 ARG 66 - HB3 LEU 62 lone 6 100 - 6 - HG3 ARG 66 - HB2 LEU 62 lone 6 100 - 6 - HG2 ARG 66 - HB3 LEU 62 lone 6 100 - 6 - HG2 ARG 66 - HB2 LEU 62 lone 6 100 - 6 - HD3 LYS 37 - HB3 LEU 62 lone 5 83 - 7 - HD3 LYS 37 - HB2 LEU 62 lone 5 83 - 7 - HB2 LYS 51 - HB3 LEU 62 lone 4 100 - 4 - HB2 LYS 51 - HB2 LEU 62 lone 4 100 - 4 - Peak 2001 from cnoeabs.peaks (0.87, 1.74, 41.80 ppm; 2.97 A): 6 out of 10 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 95 100 - 95 - 3.1=85, 2.1/2015=12...(24) QD2 LEU 62 + HB3 LEU 62 OK 95 100 - 95 - 3.1=85, 2.1/2015=12...(24) QD1 LEU 62 + HB2 LEU 62 OK 76 81 - 94 - 3.1=85, 2.1/2015=12...(24) QD1 LEU 62 + HB3 LEU 62 OK 76 81 - 94 - 3.1=85, 2.1/2015=12...(24) QD2 LEU 41 + HB2 LEU 62 OK 50 100 - 50 - 1417=9, 1417/1.8=6...(21) QD2 LEU 41 + HB3 LEU 62 OK 50 100 - 50 - 1417=9, 1417/1.8=6...(21) QD1 ILE 19 - HB3 LEU 62 poor 10 78 - 12 - 3.2/9058=2, ~9058=1, 4.1/333=1 QD1 ILE 19 - HB2 LEU 62 poor 10 78 - 12 - 3.2/9058=2, ~9058=1, 4.1/333=1 QD2 LEU 17 - HB2 LEU 62 lone 8 83 - 10 - 3.1/8472=1, ~8472=1, ~286=1 QD2 LEU 17 - HB3 LEU 62 lone 8 83 - 10 - 3.1/8472=1, ~8472=1, ~286=1 Peak 2002 from cnoeabs.peaks (0.89, 1.74, 41.80 ppm; 2.92 A): 6 out of 14 assignments used, quality = 1.00: * QD1 LEU 62 + HB2 LEU 62 OK 93 100 - 93 - 3.1=81, 2.1/2015=11...(24) QD1 LEU 62 + HB3 LEU 62 OK 93 100 - 93 - 3.1=81, 2.1/2015=11...(24) QD2 LEU 62 + HB2 LEU 62 OK 75 81 - 93 - 3.1=81, 2.1/2015=11...(24) QD2 LEU 62 + HB3 LEU 62 OK 75 81 - 93 - 3.1=81, 2.1/2015=11...(24) QD1 LEU 41 + HB2 LEU 62 OK 47 98 - 48 - 1425=6, 2.1/1417=6...(23) QD1 LEU 41 + HB3 LEU 62 OK 47 98 - 48 - 1425=6, 2.1/1417=6...(23) QD2 LEU 41 - HB2 LEU 62 OK 40 87 - 47 - 1417=7, 1417/1.8=5...(21) QD2 LEU 41 - HB3 LEU 62 OK 40 87 - 47 - 1417=7, 1417/1.8=5...(21) QD1 ILE 19 - HB3 LEU 62 OK 13 100 - 13 - 3.2/9058=2, ~9058=1, 4.1/333=1 QD1 ILE 19 - HB2 LEU 62 OK 13 100 - 13 - 3.2/9058=2, ~9058=1, 4.1/333=1 QG1 VAL 78 - HB3 LEU 62 lone 7 83 - 8 - 8861=2, 8861/1.8=1 QG1 VAL 78 - HB2 LEU 62 lone 7 83 - 8 - 8861=2, 8861/1.8=1 QD1 ILE 33 - HB2 LEU 62 lone 6 83 - 7 - QD1 ILE 33 - HB3 LEU 62 lone 6 83 - 7 - Peak 2003 from cnoeabs.peaks (8.43, 1.74, 41.80 ppm; 3.49 A): 2 out of 8 assignments used, quality = 0.95: * H ARG 63 + HB2 LEU 62 OK 77 100 - 77 - 4.6=43, 6844/1.8=17...(15) H ARG 63 + HB3 LEU 62 OK 77 100 - 77 - 4.6=43, 6844/1.8=17...(15) H ARG 31 - HB2 LEU 62 OK 28 100 - 28 - 6835/4.0=4, 6367/3.0=4...(6) H ARG 31 - HB3 LEU 62 OK 28 100 - 28 - 6835/4.0=4, 6367/3.0=4...(6) H GLU 56 - HB3 LEU 62 OK 14 100 - 14 - 6835/4.0=4, 1994/3.0=2...(6) H GLU 56 - HB2 LEU 62 OK 14 100 - 14 - 6835/4.0=4, 1994/3.0=2...(6) H ASP 85 - HB2 LEU 62 lone 2 68 - 3 - H ASP 85 - HB3 LEU 62 lone 2 68 - 3 - Peak 2004 from cnoeabs.peaks (4.26, 1.74, 41.80 ppm; 3.15 A): 4 out of 6 assignments used, quality = 0.90: * HA MET 59 + HB3 LEU 62 OK 61 100 - 61 - 1904=20, 1904/1.8=14...(12) HA MET 59 + HB2 LEU 62 OK 61 100 - 61 - 1904=20, 1904/1.8=14...(12) HA ALA 15 + HB2 LEU 62 OK 20 100 - 20 - 2.1/7279=5, ~7279=4...(8) HA ALA 15 + HB3 LEU 62 OK 20 100 - 20 - 2.1/7279=5, ~7279=4...(8) HA GLN 83 - HB3 LEU 62 lone 9 96 - 9 - 6823/4.0=2, 6838/4.6=1...(4) HA GLN 83 - HB2 LEU 62 lone 9 96 - 9 - 6823/4.0=2, 6838/4.6=1...(4) Peak 2005 from cnoeabs.peaks (7.71, 1.74, 41.80 ppm; 2.98 A): 2 out of 6 assignments used, quality = 0.95: * H LEU 62 + HB3 LEU 62 OK 77 100 - 77 - 4.0=40, 6830/1.8=16...(21) H LEU 62 + HB2 LEU 62 OK 77 100 - 77 - 4.0=40, 6830/1.8=16...(21) HD21 ASN 34 - HB3 LEU 62 lone 8 83 - 9 - 1987/3.0=2, 2013/3.0=2 HD21 ASN 34 - HB2 LEU 62 lone 8 83 - 9 - 1987/3.0=2, 2013/3.0=2 H LYS 80 - HB2 LEU 62 lone 6 73 - 9 - 1987/3.0=1, 6842/4.6=1 H LYS 80 - HB3 LEU 62 lone 6 73 - 9 - 1987/3.0=1, 6842/4.6=1 Peak 2006 from cnoeabs.peaks (4.14, 1.74, 41.80 ppm; 3.04 A): 2 out of 12 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 - 100 - 3.0=100 HA LEU 62 + HB2 LEU 62 OK 100 100 - 100 - 3.0=100 HA TYR 60 - HB3 LEU 62 OK 26 100 - 26 - 1955/4.6=5, 4.9/1904=4...(10) HA TYR 60 - HB2 LEU 62 OK 26 100 - 26 - 1955/4.6=5, 4.9/1904=4...(10) HA ARG 31 - HB3 LEU 62 OK 19 78 - 24 - 3.0/2012=2, 2022/3.1=2...(13) HA ARG 31 - HB2 LEU 62 OK 19 78 - 24 - 3.0/2003=2, 2022/3.1=2...(13) HB THR 30 - HB3 LEU 62 OK 12 90 - 13 - 919/4.6=3, 7653/3.1=2...(6) HB THR 30 - HB2 LEU 62 OK 11 90 - 13 - 919/4.6=3, 7653/3.1=2...(6) HA ASP 73 - HB3 LEU 62 OK 11 90 - 12 - 1989=2, 1987/4.0=1, 1989/1.8=1 HA ASP 73 - HB2 LEU 62 OK 11 90 - 12 - 1989=2, 1987/4.0=1, 1989/1.8=1 HA PRO 43 - HB3 LEU 62 lone 3 63 - 4 - HA PRO 43 - HB2 LEU 62 lone 3 63 - 4 - Peak 2007 from cnoeabs.peaks (1.74, 1.74, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100 HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 Reference assignment not found: HB2 LEU 62 - HB3 LEU 62 Peak 2008 from cnoeabs.peaks (1.74, 1.74, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100 HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 Peak 2009 from cnoeabs.peaks (1.63, 1.74, 41.80 ppm; 2.79 A): 2 out of 24 assignments used, quality = 0.99: * HG LEU 62 + HB3 LEU 62 OK 92 100 - 92 - 3.0=83, 2015/1.8=12...(21) HG LEU 62 + HB2 LEU 62 OK 92 100 - 92 - 3.0=83, 2015/1.8=12...(21) HB3 MET 76 - HB3 LEU 62 OK 24 100 - 24 - 2542=2, 2542/1.8=2...(8) HB3 MET 76 - HB2 LEU 62 OK 24 100 - 24 - 2542=2, 2542/1.8=2...(8) HG3 ARG 31 - HB3 LEU 62 OK 17 97 - 17 - 2015=2, 2013/4.0=2...(8) HG3 ARG 31 - HB2 LEU 62 OK 17 97 - 17 - 2015=2, 2013/4.0=2...(8) HG12 ILE 22 - HB3 LEU 62 OK 13 60 - 22 - 2.1/578=3, 1.8/570=3...(10) HG12 ILE 22 - HB2 LEU 62 OK 13 60 - 22 - 2.1/578=3, 1.8/570=3...(10) HD2 LYS 21 - HB3 LEU 62 lone 8 100 - 8 - HD3 LYS 21 - HB3 LEU 62 lone 8 100 - 8 - HD2 LYS 21 - HB2 LEU 62 lone 8 100 - 8 - HD3 LYS 21 - HB2 LEU 62 lone 8 100 - 8 - HG LEU 20 - HB3 LEU 62 lone 7 97 - 7 - HG LEU 20 - HB2 LEU 62 lone 7 97 - 7 - HG12 ILE 38 - HB3 LEU 62 lone 7 96 - 7 - HG12 ILE 38 - HB2 LEU 62 lone 7 96 - 7 - HG3 ARG 66 - HB3 LEU 62 lone 6 100 - 6 - HG3 ARG 66 - HB2 LEU 62 lone 6 100 - 6 - HG2 ARG 66 - HB3 LEU 62 lone 6 100 - 6 - HG2 ARG 66 - HB2 LEU 62 lone 6 100 - 6 - HD3 LYS 37 - HB3 LEU 62 lone 6 83 - 7 - HD3 LYS 37 - HB2 LEU 62 lone 5 83 - 7 - HB2 LYS 51 - HB3 LEU 62 lone 4 100 - 4 - HB2 LYS 51 - HB2 LEU 62 lone 4 100 - 4 - Peak 2010 from cnoeabs.peaks (0.87, 1.74, 41.80 ppm; 2.97 A): 6 out of 10 assignments used, quality = 1.00: * QD2 LEU 62 + HB3 LEU 62 OK 95 100 - 95 - 3.1=85, 2.1/2015=12...(24) QD2 LEU 62 + HB2 LEU 62 OK 95 100 - 95 - 3.1=85, 2.1/2015=12...(24) QD1 LEU 62 + HB3 LEU 62 OK 76 81 - 94 - 3.1=85, 2.1/2015=12...(24) QD1 LEU 62 + HB2 LEU 62 OK 76 81 - 94 - 3.1=85, 2.1/2015=12...(24) QD2 LEU 41 + HB3 LEU 62 OK 50 100 - 50 - 1417=9, 1417/1.8=6...(21) QD2 LEU 41 + HB2 LEU 62 OK 50 100 - 50 - 1417=9, 1417/1.8=6...(21) QD1 ILE 19 - HB3 LEU 62 poor 10 78 - 12 - 3.2/9058=2, ~9058=1, 4.1/333=1 QD1 ILE 19 - HB2 LEU 62 poor 10 78 - 12 - 3.2/9058=2, ~9058=1, 4.1/333=1 QD2 LEU 17 - HB3 LEU 62 lone 8 83 - 10 - 3.1/8472=1, ~8472=1, ~286=1 QD2 LEU 17 - HB2 LEU 62 lone 8 83 - 10 - 3.1/8472=1, ~8472=1, ~286=1 Peak 2011 from cnoeabs.peaks (0.89, 1.74, 41.80 ppm; 2.92 A): 6 out of 14 assignments used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 93 100 - 93 - 3.1=81, 2.1/2015=11...(24) QD1 LEU 62 + HB2 LEU 62 OK 93 100 - 93 - 3.1=81, 2.1/2015=11...(24) QD2 LEU 62 + HB3 LEU 62 OK 75 81 - 93 - 3.1=81, 2.1/2015=11...(24) QD2 LEU 62 + HB2 LEU 62 OK 75 81 - 93 - 3.1=81, 2.1/2015=11...(24) QD1 LEU 41 + HB3 LEU 62 OK 47 98 - 48 - 1425=6, 2.1/1417=6...(23) QD1 LEU 41 + HB2 LEU 62 OK 47 98 - 48 - 1425=6, 2.1/1417=6...(23) QD2 LEU 41 - HB3 LEU 62 OK 40 87 - 47 - 1417=7, 1417/1.8=5...(21) QD2 LEU 41 - HB2 LEU 62 OK 40 87 - 47 - 1417=7, 1417/1.8=5...(21) QD1 ILE 19 - HB3 LEU 62 OK 13 100 - 13 - 3.2/9058=2, ~9058=1, 4.1/333=1 QD1 ILE 19 - HB2 LEU 62 OK 13 100 - 13 - 3.2/9058=2, ~9058=1, 4.1/333=1 QG1 VAL 78 - HB3 LEU 62 lone 7 83 - 8 - 8861=2, 8861/1.8=1 QG1 VAL 78 - HB2 LEU 62 lone 7 83 - 8 - 8861=2, 8861/1.8=1 QD1 ILE 33 - HB3 LEU 62 lone 6 83 - 7 - QD1 ILE 33 - HB2 LEU 62 lone 6 83 - 7 - Peak 2012 from cnoeabs.peaks (8.43, 1.74, 41.80 ppm; 3.49 A): 2 out of 8 assignments used, quality = 0.95: * H ARG 63 + HB3 LEU 62 OK 77 100 - 77 - 4.6=43, 6844/1.8=17...(15) H ARG 63 + HB2 LEU 62 OK 77 100 - 77 - 4.6=43, 6844/1.8=17...(15) H ARG 31 - HB3 LEU 62 OK 28 100 - 28 - 6835/4.0=4, 6367/3.0=4...(6) H ARG 31 - HB2 LEU 62 OK 28 100 - 28 - 6835/4.0=4, 6367/3.0=4...(6) H GLU 56 - HB3 LEU 62 OK 14 100 - 14 - 6835/4.0=4, 1994/3.0=2...(6) H GLU 56 - HB2 LEU 62 OK 14 100 - 14 - 6835/4.0=4, 1994/3.0=2...(6) H ASP 85 - HB3 LEU 62 lone 2 68 - 3 - H ASP 85 - HB2 LEU 62 lone 2 68 - 3 - Peak 2013 from cnoeabs.peaks (7.71, 1.63, 26.84 ppm; 3.93 A): 4 out of 6 assignments used, quality = 0.93: * H LEU 62 + HG LEU 62 OK 88 100 - 88 - 5.2=42, 2021/2.1=18...(17) H LEU 62 + HG3 ARG 31 OK 28 84 - 33 - 6832=6, 6835/4.6=5...(13) HD21 ASN 34 + HG LEU 62 OK 16 83 - 19 - 7769=3, 2021/2.1=2...(8) H LYS 80 + HG LEU 62 OK 10 73 - 14 - 2029/2.1=2, 6842/4.9=2...(7) H LYS 80 - HG3 ARG 31 lone 4 55 - 8 - 7128/1.8=1 HD21 ASN 34 - HG3 ARG 31 lone 2 63 - 2 - Peak 2014 from cnoeabs.peaks (4.14, 1.63, 26.84 ppm; 3.79 A): 2 out of 12 assignments used, quality = 0.98: * HA LEU 62 + HG LEU 62 OK 94 100 - 94 - 4.3=70, 2022/2.1=18...(22) HA ARG 31 + HG3 ARG 31 OK 58 59 - 98 - 3.9=93, 929/1.8=14...(28) HA TYR 60 - HG LEU 62 OK 30 100 - 30 - 1955/4.9=8, 4.9/8386=7...(8) HA LEU 62 - HG3 ARG 31 OK 24 84 - 28 - 3.0/2013=5, 3.6/6846=4...(10) HA ARG 31 - HG LEU 62 OK 24 78 - 30 - 3.0/2020=4, 2022/2.1=3...(13) HB THR 30 - HG3 ARG 31 OK 19 71 - 26 - 919/4.6=10, 953/1.8=3...(9) HB THR 30 - HG LEU 62 OK 16 90 - 18 - 919/4.9=4, 7653/2.1=3...(8) HA TYR 60 - HG3 ARG 31 OK 13 84 - 16 - 1955/4.6=4, 8412/1.8=3...(6) HA ASP 73 - HG LEU 62 OK 10 90 - 11 - 1987/5.2=2, 2030/2.1=1...(6) HA ASP 73 - HG3 ARG 31 lone 6 71 - 8 - 2442=1, 6367/4.6=1, 953/1.8=1 HA PRO 43 - HG LEU 62 lone 3 63 - 4 - HA PRO 43 - HG3 ARG 31 lone 1 46 - 1 - Peak 2015 from cnoeabs.peaks (1.74, 1.63, 26.84 ppm; 2.48 A): 2 out of 12 assignments used, quality = 0.94: * HB2 LEU 62 + HG LEU 62 OK 76 100 - 76 - 3.0=58, 1.8/2000=6...(19) HB3 LEU 62 + HG LEU 62 OK 76 100 - 76 - 3.0=58, 1.8/2000=6...(19) HB3 LEU 41 - HG LEU 62 OK 29 100 - 29 - 1404/2.1=4, 1403/2.1=4...(13) HB2 MET 76 - HG3 ARG 31 OK 11 57 - 19 - 2534=3, ~957=1...(9) HB2 LEU 62 - HG3 ARG 31 OK 10 84 - 12 - 4.0/2013=1, 2000=1...(5) HB3 LEU 62 - HG3 ARG 31 OK 10 84 - 12 - 4.0/2013=1, 2000=1...(5) HB2 MET 76 - HG LEU 62 poor 10 76 - 13 - 2534=2 HB ILE 22 - HG LEU 62 lone 8 98 - 8 - HB2 MET 42 - HG LEU 62 lone 3 68 - 4 - HB ILE 22 - HG3 ARG 31 lone 1 80 - 2 - HB3 LEU 41 - HG3 ARG 31 lone 1 84 - 1 - HB2 MET 42 - HG3 ARG 31 lone 1 51 - 2 - Peak 2016 from cnoeabs.peaks (1.74, 1.63, 26.84 ppm; 2.48 A): 2 out of 12 assignments used, quality = 0.94: * HB3 LEU 62 + HG LEU 62 OK 76 100 - 76 - 3.0=58, 1.8/2000=6...(19) HB2 LEU 62 + HG LEU 62 OK 76 100 - 76 - 3.0=58, 1.8/2000=6...(19) HB3 LEU 41 - HG LEU 62 OK 29 100 - 29 - 1404/2.1=4, 1403/2.1=4...(13) HB2 MET 76 - HG3 ARG 31 OK 12 59 - 20 - 2534=3, 2537/2.9=1...(9) HB3 LEU 62 - HG3 ARG 31 OK 10 84 - 12 - 4.0/2013=1, 2000=1...(5) HB2 LEU 62 - HG3 ARG 31 OK 10 84 - 12 - 4.0/2013=1, 2000=1...(5) HB2 MET 76 - HG LEU 62 OK 10 78 - 13 - 2534=2 HB ILE 22 - HG LEU 62 lone 8 99 - 8 - HB2 MET 42 - HG LEU 62 lone 3 71 - 4 - HB ILE 22 - HG3 ARG 31 lone 1 81 - 2 - HB3 LEU 41 - HG3 ARG 31 lone 1 83 - 1 - HB2 MET 42 - HG3 ARG 31 lone 1 53 - 2 - Peak 2017 from cnoeabs.peaks (1.63, 1.63, 26.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 62 + HG LEU 62 OK 100 100 - 100 HG3 ARG 31 + HG3 ARG 31 OK 78 78 - 100 Peak 2018 from cnoeabs.peaks (0.87, 1.63, 26.84 ppm; 3.23 A): 3 out of 10 assignments used, quality = 1.00: * QD2 LEU 62 + HG LEU 62 OK 100 100 - 100 - 2.1=100 QD1 LEU 62 + HG LEU 62 OK 81 81 - 100 - 2.1=100 QD2 LEU 41 + HG LEU 62 OK 46 100 - 46 - 1417/3.0=5, 1417/3.0=5...(25) QD2 LEU 62 - HG3 ARG 31 OK 16 84 - 19 - 2025=3, 4.7/2013=2...(10) QD1 LEU 62 - HG3 ARG 31 OK 11 61 - 18 - 4.7/2013=2, 2033=2...(10) QD2 LEU 17 - HG LEU 62 poor 10 83 - 12 - ~286=2, ~294=2, ~278=2...(5) QD1 ILE 19 - HG LEU 62 poor 9 78 - 11 - 3.2/7402=1, ~9058=1 QD2 LEU 41 - HG3 ARG 31 lone 2 84 - 3 - QD1 ILE 19 - HG3 ARG 31 lone 2 59 - 3 - QD2 LEU 17 - HG3 ARG 31 lone 1 63 - 2 - Peak 2019 from cnoeabs.peaks (0.89, 1.63, 26.84 ppm; 3.15 A): 2 out of 14 assignments used, quality = 1.00: * QD1 LEU 62 + HG LEU 62 OK 100 100 - 100 - 2.1=100 QD2 LEU 62 + HG LEU 62 OK 81 81 - 100 - 2.1=100 QD1 LEU 41 - HG LEU 62 OK 44 98 - 45 - 1425/3.0=5, 1425/3.0=5...(25) QD2 LEU 41 - HG LEU 62 OK 37 87 - 43 - 1417/3.0=4, 1417/3.0=4...(23) QD1 LEU 62 - HG3 ARG 31 OK 15 84 - 18 - 2033=2, 4.7/2013=2...(10) QD1 ILE 19 - HG LEU 62 OK 11 100 - 11 - 3.2/7402=1, ~9058=1 QD2 LEU 62 - HG3 ARG 31 OK 11 61 - 17 - 4.7/2013=2, 2025=2...(10) QG1 VAL 78 - HG LEU 62 lone 6 83 - 7 - 8861/3.0=1, 8861/3.0=1 QD1 ILE 33 - HG LEU 62 lone 5 83 - 6 - QD1 ILE 19 - HG3 ARG 31 lone 3 84 - 4 - QD1 ILE 33 - HG3 ARG 31 lone 3 63 - 5 - 7731/3.9=1 QD1 LEU 41 - HG3 ARG 31 lone 2 80 - 3 - QD2 LEU 41 - HG3 ARG 31 lone 2 67 - 2 - QG1 VAL 78 - HG3 ARG 31 lone 1 63 - 1 - Peak 2020 from cnoeabs.peaks (8.43, 1.63, 26.84 ppm; 4.37 A): 2 out of 8 assignments used, quality = 0.98: * H ARG 63 + HG LEU 62 OK 91 100 - 91 - 4.9=72, 6842/5.2=19...(9) H ARG 31 + HG3 ARG 31 OK 80 84 - 96 - 4.6=84, 952/1.8=21...(17) H ARG 31 - HG LEU 62 OK 45 100 - 45 - 2028/2.1=6, 6373=6...(15) H ARG 63 - HG3 ARG 31 OK 44 84 - 52 - 952/1.8=12, 6846=9...(16) H GLU 56 - HG LEU 62 OK 20 100 - 20 - 6835/5.2=4, 2028/2.1=4...(7) H GLU 56 - HG3 ARG 31 poor 9 84 - 10 - 952/1.8=3, 925/3.9=1...(4) H ASP 85 - HG LEU 62 lone 3 68 - 5 - H ASP 85 - HG3 ARG 31 lone 3 51 - 6 - 952/1.8=1 Peak 2021 from cnoeabs.peaks (7.71, 0.87, 24.35 ppm; 4.15 A): 2 out of 6 assignments used, quality = 0.97: * H LEU 62 + QD2 LEU 62 OK 95 100 - 95 - 4.7=68, 2013/2.1=23...(19) H LEU 62 + QD1 LEU 62 OK 45 47 - 94 - 4.7=68, 2013/2.1=23...(20) HD21 ASN 34 - QD2 LEU 62 OK 12 83 - 15 - 2013/2.1=4, 1987/3.9=3...(5) H LYS 80 - QD2 LEU 62 poor 9 73 - 13 - 2013/2.1=3, 1987/3.9=2...(4) HD21 ASN 34 - QD1 LEU 62 poor 5 33 - 15 - 2013/2.1=4, 1987/3.9=3...(5) H LYS 80 - QD1 LEU 62 poor 4 28 - 12 - 2013/2.1=3, 1987/3.9=2...(4) Peak 2022 from cnoeabs.peaks (4.14, 0.87, 24.35 ppm; 3.19 A): 4 out of 12 assignments used, quality = 0.94: * HA LEU 62 + QD2 LEU 62 OK 85 100 - 85 - 3.9=53, 1993/2.1=10...(26) HA LEU 62 + QD1 LEU 62 OK 40 47 - 85 - 3.9=53, 1992/2.1=12...(26) HA ARG 31 + QD2 LEU 62 OK 16 78 - 21 - 3.0/2028=3, 1992=2...(12) HA TYR 60 + QD2 LEU 62 OK 15 100 - 15 - 4.9/8375=4, 6825/4.7=3...(6) HB THR 30 - QD2 LEU 62 poor 10 90 - 11 - 7653/2.1=2, 4.7/2028=2 HA TYR 60 - QD1 LEU 62 poor 7 47 - 15 - 4.9/8375=4, 6825/4.7=3...(5) HA ASP 73 - QD2 LEU 62 lone 7 90 - 7 - 1992=2, 1987/4.7=1 HA ARG 31 - QD1 LEU 62 poor 6 31 - 19 - 2014/2.1=2, ~2028=2...(11) HB THR 30 - QD1 LEU 62 lone 3 38 - 8 - 2014/2.1=1, 7653=1 HA ASP 73 - QD1 LEU 62 lone 3 38 - 7 - 1987/4.7=1, 1992=1 HA PRO 43 - QD2 LEU 62 lone 2 63 - 3 - HA PRO 43 - QD1 LEU 62 lone 1 24 - 3 - Peak 2023 from cnoeabs.peaks (1.74, 0.87, 24.35 ppm; 2.76 A): 2 out of 12 assignments used, quality = 0.98: * HB2 LEU 62 + QD2 LEU 62 OK 87 100 - 87 - 3.1=68, 2015/2.1=10...(25) HB3 LEU 62 + QD2 LEU 62 OK 87 100 - 87 - 3.1=68, 2015/2.1=10...(25) HB3 LEU 41 - QD2 LEU 62 OK 45 100 - 45 - 1403=6, 1.8/1394=5...(20) HB2 LEU 62 - QD1 LEU 62 OK 41 47 - 86 - 3.1=68, 2015/2.1=10...(25) HB3 LEU 62 - QD1 LEU 62 OK 41 47 - 86 - 3.1=68, 2015/2.1=10...(25) HB3 LEU 41 - QD1 LEU 62 OK 19 47 - 40 - 1403=5, 1403/2.1=5...(17) HB ILE 22 - QD2 LEU 62 OK 12 98 - 12 - 4.0/8458=4, 2016/2.1=1 HB2 MET 76 - QD2 LEU 62 OK 11 76 - 14 - 1.8/2025=2, 3.0/8478=2...(4) HB2 MET 42 - QD2 LEU 62 lone 5 68 - 7 - 3.8/6556=1 HB ILE 22 - QD1 LEU 62 lone 4 44 - 9 - 4.0/8458=2, 2016/2.1=1 HB2 MET 76 - QD1 LEU 62 poor 4 30 - 12 - 2534/2.1=2, 2530/3.9=1, ~8478=1 HB2 MET 42 - QD1 LEU 62 lone 1 26 - 5 - 3.8/6556=1 Peak 2024 from cnoeabs.peaks (1.74, 0.87, 24.35 ppm; 2.76 A): 2 out of 12 assignments used, quality = 0.98: * HB3 LEU 62 + QD2 LEU 62 OK 87 100 - 87 - 3.1=68, 2015/2.1=10...(25) HB2 LEU 62 + QD2 LEU 62 OK 87 100 - 87 - 3.1=68, 2015/2.1=10...(25) HB3 LEU 41 - QD2 LEU 62 OK 45 100 - 45 - 1403=6, 1.8/1394=5...(20) HB3 LEU 62 - QD1 LEU 62 OK 41 47 - 86 - 3.1=68, 2015/2.1=10...(25) HB2 LEU 62 - QD1 LEU 62 OK 41 47 - 86 - 3.1=68, 2015/2.1=10...(25) HB3 LEU 41 - QD1 LEU 62 OK 19 47 - 40 - 1403=5, 1403/2.1=5...(17) HB ILE 22 - QD2 LEU 62 OK 12 99 - 12 - 4.0/8458=4, 2016/2.1=1 HB2 MET 76 - QD2 LEU 62 OK 11 78 - 14 - 1.8/2025=2, 3.0/8478=2...(4) HB2 MET 42 - QD2 LEU 62 lone 5 71 - 7 - 3.8/6556=1 HB ILE 22 - QD1 LEU 62 lone 4 45 - 9 - 4.0/8458=2, 2016/2.1=1 HB2 MET 76 - QD1 LEU 62 poor 4 31 - 12 - 2534/2.1=2, 2530/3.9=1, ~8478=1 HB2 MET 42 - QD1 LEU 62 lone 1 27 - 5 - 3.8/6556=1 Peak 2025 from cnoeabs.peaks (1.63, 0.87, 24.35 ppm; 2.93 A): 2 out of 24 assignments used, quality = 1.00: * HG LEU 62 + QD2 LEU 62 OK 100 100 - 100 - 2.1=100 HG LEU 62 + QD1 LEU 62 OK 47 47 - 100 - 2.1=100 HB3 MET 76 - QD2 LEU 62 OK 19 100 - 19 - 3.0/8478=2, 2539/3.9=2...(7) HG3 ARG 31 - QD2 LEU 62 OK 15 97 - 16 - 2018=2, 2013/4.7=2...(8) HG12 ILE 38 - QD2 LEU 62 OK 11 96 - 11 - 3.1/7890=2, 3.8/7879=1 HD3 LYS 21 - QD2 LEU 62 lone 10 100 - 9 - 3.0/7472=1 HD2 LYS 21 - QD2 LEU 62 lone 10 100 - 9 - 3.0/7472=1 HG LEU 20 - QD2 LEU 62 lone 9 97 - 9 - ~7440=1 HB3 MET 76 - QD1 LEU 62 poor 8 47 - 17 - 2539/3.9=2, 2542/3.1=2...(6) HG12 ILE 22 - QD2 LEU 62 poor 8 60 - 13 - 4.6/8458=4, ~570=1...(5) HD3 LYS 37 - QD2 LEU 62 lone 7 83 - 8 - 3.0/7834=1 HG3 ARG 31 - QD1 LEU 62 poor 6 43 - 14 - 2013/4.7=2, 2018/2.1=2...(6) HG12 ILE 38 - QD1 LEU 62 poor 5 42 - 11 - 3.1/7890=2, 2.1/7897=1 HG3 ARG 66 - QD2 LEU 62 lone 5 100 - 5 - HG2 ARG 66 - QD2 LEU 62 lone 5 100 - 5 - HB2 LYS 51 - QD2 LEU 62 lone 4 100 - 4 - 4.0/8458=1 HD2 LYS 21 - QD1 LEU 62 lone 4 47 - 9 - HD3 LYS 21 - QD1 LEU 62 lone 4 47 - 9 - HG LEU 20 - QD1 LEU 62 lone 4 43 - 8 - 2.1/7440=1 HD3 LYS 37 - QD1 LEU 62 lone 3 33 - 8 - 3.0/7834=1 HG12 ILE 22 - QD1 LEU 62 poor 2 22 - 11 - 4.6/8458=2, ~570=1...(5) HG3 ARG 66 - QD1 LEU 62 lone 2 47 - 4 - HG2 ARG 66 - QD1 LEU 62 lone 2 47 - 4 - HB2 LYS 51 - QD1 LEU 62 lone 2 47 - 3 - Peak 2026 from cnoeabs.peaks (0.87, 0.87, 24.35 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 62 + QD2 LEU 62 OK 100 100 - 100 QD1 LEU 62 - QD1 LEU 62 OK 32 32 - 100 Peak 2027 from cnoeabs.peaks (0.89, 0.87, 24.35 ppm; diagonal): 2 out of 2 assignments used, quality = 0.90: QD2 LEU 62 + QD2 LEU 62 OK 81 81 - 100 QD1 LEU 62 + QD1 LEU 62 OK 47 47 - 100 Reference assignment not found: QD1 LEU 62 - QD2 LEU 62 Peak 2028 from cnoeabs.peaks (8.43, 0.87, 24.35 ppm; 4.66 A): 4 out of 8 assignments used, quality = 0.94: * H ARG 63 + QD2 LEU 62 OK 79 100 - 79 - 6842/4.7=25, 6847=20...(10) H ARG 31 + QD2 LEU 62 OK 42 100 - 42 - 6835/4.7=7, 2020/2.1=6...(14) H ARG 63 + QD1 LEU 62 OK 36 47 - 77 - 6842/4.7=25, 6844/3.1=18...(10) H GLU 56 + QD2 LEU 62 OK 26 100 - 26 - 6835/4.7=5, 1994/3.9=3...(9) H ARG 31 - QD1 LEU 62 OK 19 47 - 40 - 6835/4.7=7, 2020/2.1=6...(15) H GLU 56 - QD1 LEU 62 poor 10 47 - 21 - 6835/4.7=5, 1994/3.9=3...(6) H ASP 85 - QD2 LEU 62 lone 4 68 - 5 - H ASP 85 - QD1 LEU 62 lone 1 26 - 5 - Peak 2029 from cnoeabs.peaks (7.71, 0.89, 24.00 ppm; 4.72 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 62 + QD1 LEU 62 OK 100 100 - 100 - 4.7=100 H LEU 62 + QD2 LEU 62 OK 47 47 - 100 - 4.7=100 HD21 ASN 34 - QD1 LEU 62 OK 16 83 - 20 - 2013/2.1=5, 1987/3.9=3...(7) H LYS 80 - QD1 LEU 62 OK 16 73 - 22 - 2013/2.1=3, 5.0/8482=3...(8) HD21 ASN 34 - QD2 LEU 62 poor 6 33 - 18 - 2013/2.1=5, 1987/3.9=3...(6) H LYS 80 - QD2 LEU 62 poor 4 28 - 15 - 2013/2.1=3, 1987/3.9=3...(5) Peak 2030 from cnoeabs.peaks (4.14, 0.89, 24.00 ppm; 3.41 A): 2 out of 12 assignments used, quality = 0.95: * HA LEU 62 + QD1 LEU 62 OK 91 100 - 91 - 3.9=65, 1992/2.1=13...(27) HA LEU 62 + QD2 LEU 62 OK 43 47 - 90 - 3.9=65, 1993/2.1=11...(27) HA ARG 31 - QD1 LEU 62 OK 18 78 - 23 - 2014/2.1=2, ~2028=2...(12) HA TYR 60 - QD1 LEU 62 OK 18 100 - 18 - 4.9/8375=5, 6825/4.7=4...(6) HB THR 30 - QD1 LEU 62 OK 12 90 - 14 - 7653=3, 4.7/2036=2...(5) HA ASP 73 - QD1 LEU 62 lone 8 90 - 9 - 1987/4.7=1, 1993=1, 1992/2.1=1 HA TYR 60 - QD2 LEU 62 poor 8 47 - 17 - 4.9/8375=5, 6825/4.7=4...(6) HA ARG 31 - QD2 LEU 62 poor 7 31 - 21 - 2014/2.1=2, ~2020=2...(10) HB THR 30 - QD2 LEU 62 poor 4 38 - 11 - 7653/2.1=2, 2014/2.1=2 HA ASP 73 - QD2 LEU 62 lone 3 38 - 8 - 1987/4.7=1, 1992=1 HA PRO 43 - QD1 LEU 62 lone 2 63 - 4 - HA PRO 43 - QD2 LEU 62 lone 1 24 - 3 - Peak 2031 from cnoeabs.peaks (1.74, 0.89, 24.00 ppm; 3.14 A): 5 out of 12 assignments used, quality = 1.00: * HB2 LEU 62 + QD1 LEU 62 OK 100 100 - 100 - 3.1=100 HB3 LEU 62 + QD1 LEU 62 OK 100 100 - 100 - 3.1=100 HB3 LEU 41 + QD1 LEU 62 OK 53 100 - 53 - 1404=9, 1.8/1395=6...(26) HB2 LEU 62 + QD2 LEU 62 OK 47 47 - 100 - 3.1=100 HB3 LEU 62 + QD2 LEU 62 OK 47 47 - 100 - 3.1=100 HB3 LEU 41 - QD2 LEU 62 OK 26 47 - 55 - 1403=8, 1404/2.1=6...(28) HB2 MET 76 - QD1 LEU 62 OK 14 76 - 18 - 1.8/2033=2, 2534/2.1=2...(6) HB ILE 22 - QD1 LEU 62 OK 11 98 - 12 - ~554=1, 2016/2.1=1, ~570=1 HB2 MET 42 - QD1 LEU 62 poor 7 68 - 11 - 3.8/6557=2, 3.0/8027=2...(4) HB ILE 22 - QD2 LEU 62 poor 5 44 - 11 - ~554=1, 2016/2.1=1, ~570=1 HB2 MET 76 - QD2 LEU 62 poor 5 30 - 16 - 2534/2.1=2, 2530/3.9=2, ~2033=1 HB2 MET 42 - QD2 LEU 62 lone 2 26 - 9 - 3.8/6556=2, ~8027=1 Peak 2032 from cnoeabs.peaks (1.74, 0.89, 24.00 ppm; 3.14 A): 5 out of 12 assignments used, quality = 1.00: * HB3 LEU 62 + QD1 LEU 62 OK 100 100 - 100 - 3.1=100 HB2 LEU 62 + QD1 LEU 62 OK 100 100 - 100 - 3.1=100 HB3 LEU 41 + QD1 LEU 62 OK 53 100 - 53 - 1404=9, 1.8/1395=6...(26) HB3 LEU 62 + QD2 LEU 62 OK 47 47 - 100 - 3.1=100 HB2 LEU 62 + QD2 LEU 62 OK 47 47 - 100 - 3.1=100 HB3 LEU 41 - QD2 LEU 62 OK 25 47 - 54 - 1403=8, 1404/2.1=6...(28) HB2 MET 76 - QD1 LEU 62 OK 14 78 - 18 - 1.8/2033=2, 2534/2.1=2...(6) HB ILE 22 - QD1 LEU 62 OK 11 99 - 12 - ~554=1, 2016/2.1=1, ~570=1 HB2 MET 42 - QD1 LEU 62 poor 8 71 - 11 - 3.8/6557=2, 3.0/8027=2...(4) HB ILE 22 - QD2 LEU 62 poor 5 45 - 11 - ~554=1, 2016/2.1=1, ~570=1 HB2 MET 76 - QD2 LEU 62 poor 5 31 - 16 - 2534/2.1=2, 2530/3.9=2, ~2033=1 HB2 MET 42 - QD2 LEU 62 lone 2 27 - 9 - 3.8/6556=2, ~8027=1 Peak 2033 from cnoeabs.peaks (1.63, 0.89, 24.00 ppm; 3.30 A): 2 out of 24 assignments used, quality = 1.00: * HG LEU 62 + QD1 LEU 62 OK 100 100 - 100 - 2.1=100 HG LEU 62 + QD2 LEU 62 OK 47 47 - 100 - 2.1=100 HB3 MET 76 - QD1 LEU 62 OK 23 100 - 23 - 2539/3.9=2, 2542/3.1=2...(9) HG3 ARG 31 - QD1 LEU 62 OK 19 97 - 19 - 2013/4.7=2, 2019=2...(10) HG12 ILE 38 - QD1 LEU 62 OK 15 96 - 16 - 2.1/7897=2, 3.1/7890=2...(5) HG LEU 20 - QD1 LEU 62 OK 14 97 - 14 - 2.1/7440=3, 3.0/8482=2 HD2 LYS 21 - QD1 LEU 62 OK 12 100 - 12 - 7467/2.1=1, ~7472=1, ~7467=1 HD3 LYS 21 - QD1 LEU 62 OK 12 100 - 12 - 7467/2.1=1, ~7472=1, ~7467=1 HB3 MET 76 - QD2 LEU 62 poor 10 47 - 21 - 2539/3.9=2, 2542/3.1=2...(6) HD3 LYS 37 - QD1 LEU 62 poor 9 83 - 11 - 3.0/7834=2, 3.0/7862=2 HG12 ILE 22 - QD1 LEU 62 poor 8 60 - 13 - ~570=2, ~578=1...(4) HG3 ARG 31 - QD2 LEU 62 poor 7 43 - 17 - 2013/4.7=2, 2018=2...(8) HG3 ARG 66 - QD1 LEU 62 lone 6 100 - 7 - HG2 ARG 66 - QD1 LEU 62 lone 6 100 - 7 - HG12 ILE 38 - QD2 LEU 62 poor 6 42 - 15 - 3.1/7890=2, 3.8/7879=1...(6) HG LEU 20 - QD2 LEU 62 poor 5 43 - 12 - ~7440=2, ~8482=1 HB2 LYS 51 - QD1 LEU 62 lone 5 100 - 5 - HD3 LYS 21 - QD2 LEU 62 lone 4 47 - 9 - HD2 LYS 21 - QD2 LEU 62 lone 4 47 - 9 - HD3 LYS 37 - QD2 LEU 62 poor 4 33 - 11 - 3.0/7834=1, 3.0/7862=1 HG3 ARG 66 - QD2 LEU 62 lone 3 47 - 6 - HG2 ARG 66 - QD2 LEU 62 lone 3 47 - 6 - HG12 ILE 22 - QD2 LEU 62 poor 3 22 - 12 - ~570=2, ~578=1...(4) HB2 LYS 51 - QD2 LEU 62 lone 2 47 - 4 - Peak 2034 from cnoeabs.peaks (0.87, 0.89, 24.00 ppm; diagonal): 2 out of 2 assignments used, quality = 0.90: QD1 LEU 62 + QD1 LEU 62 OK 81 81 - 100 QD2 LEU 62 + QD2 LEU 62 OK 47 47 - 100 Reference assignment not found: QD2 LEU 62 - QD1 LEU 62 Peak 2035 from cnoeabs.peaks (0.89, 0.89, 24.00 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + QD1 LEU 62 OK 100 100 - 100 QD2 LEU 62 - QD2 LEU 62 OK 32 32 - 100 Peak 2036 from cnoeabs.peaks (8.43, 0.89, 24.00 ppm; 5.92 A): 3 out of 8 assignments used, quality = 0.96: * H ARG 63 + QD1 LEU 62 OK 86 100 - 86 - 6842/4.7=35, 6844/3.1=21...(12) H ARG 31 + QD1 LEU 62 OK 56 100 - 56 - 6835/4.7=9, 2020/2.1=8...(22) H ARG 63 + QD2 LEU 62 OK 40 47 - 84 - 6842/4.7=35, 6844/3.1=21...(10) H GLU 56 - QD1 LEU 62 OK 32 100 - 32 - 6835/4.7=8, 1994/3.9=4...(9) H ARG 31 - QD2 LEU 62 OK 24 47 - 51 - 6835/4.7=9, 2020/2.1=8...(19) H GLU 56 - QD2 LEU 62 OK 14 47 - 30 - 6835/4.7=8, 1994/3.9=4...(8) H ASP 85 - QD1 LEU 62 lone 6 68 - 8 - 6835/4.7=1 H ASP 85 - QD2 LEU 62 lone 2 26 - 8 - 6835/4.7=1 Peak 2037 from cnoeabs.peaks (8.43, 4.03, 59.02 ppm; 3.74 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 63 + HA ARG 63 OK 100 100 - 100 - 2.9=100 H ARG 31 + HA ARG 63 OK 50 100 - 50 - 6366=10, 2066/3.9=6...(19) H GLU 56 - HA ARG 63 OK 28 100 - 28 - 6862/3.6=6, 2066/3.9=4...(10) H ASP 85 - HA ARG 63 lone 5 68 - 7 - 6862/3.6=2 Peak 2038 from cnoeabs.peaks (4.03, 4.03, 59.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 63 + HA ARG 63 OK 100 100 - 100 Peak 2039 from cnoeabs.peaks (1.98, 4.03, 59.02 ppm; 3.32 A): 2 out of 15 assignments used, quality = 1.00: * HB2 ARG 63 + HA ARG 63 OK 100 100 - 100 - 3.0=100 HB3 ARG 63 + HA ARG 63 OK 100 100 - 100 - 3.0=100 HB2 GLU 13 - HA ARG 63 OK 16 100 - 16 - 4.4/8487=2, 2048=2...(7) HB2 ARG 65 - HA ARG 63 OK 14 65 - 22 - 4.0/8487=9, 6865/3.6=3...(5) HB2 LYS 21 - HA ARG 63 OK 14 100 - 14 - 1.8/2041=2, 6850/2.9=1...(6) HG2 GLU 13 - HA ARG 63 OK 11 97 - 11 - 3.0/2757=1 HG12 ILE 19 - HA ARG 63 lone 6 100 - 6 - HB ILE 19 - HA ARG 63 lone 6 100 - 6 - HB2 GLU 14 - HA ARG 63 lone 5 95 - 6 - 4.0/8487=2 HB2 GLU 75 - HA ARG 63 lone 4 99 - 4 - HB2 LEU 20 - HA ARG 63 lone 4 87 - 5 - HG2 GLU 75 - HA ARG 63 lone 4 93 - 4 - HB3 GLU 14 - HA ARG 63 lone 3 63 - 5 - 4.0/8487=2 HG3 PRO 43 - HA ARG 63 lone 2 76 - 3 - HB3 HIS 4 - HA ARG 63 lone 1 100 - 1 - Peak 2040 from cnoeabs.peaks (1.98, 4.03, 59.02 ppm; 3.32 A): 2 out of 16 assignments used, quality = 1.00: * HB3 ARG 63 + HA ARG 63 OK 100 100 - 100 - 3.0=100 HB2 ARG 63 + HA ARG 63 OK 100 100 - 100 - 3.0=100 HB2 GLU 13 - HA ARG 63 OK 16 100 - 16 - 4.4/8487=2, 2048=2...(7) HB2 ARG 65 - HA ARG 63 OK 15 68 - 22 - 4.0/8487=9, 6865/3.6=3...(5) HB2 LYS 21 - HA ARG 63 OK 14 100 - 14 - 1.8/2041=2, 6850/2.9=1...(6) HG2 GLU 13 - HA ARG 63 OK 11 98 - 11 - 3.0/2757=1 HG12 ILE 19 - HA ARG 63 lone 6 100 - 6 - HB ILE 19 - HA ARG 63 lone 6 100 - 6 - HB2 GLU 14 - HA ARG 63 lone 5 93 - 6 - 4.0/8487=2 HB2 GLU 75 - HA ARG 63 lone 4 100 - 4 - HG3 PRO 11 - HA ARG 63 lone 4 60 - 7 - HB2 LEU 20 - HA ARG 63 lone 4 85 - 5 - HG2 GLU 75 - HA ARG 63 lone 4 95 - 4 - HB3 GLU 14 - HA ARG 63 lone 3 60 - 5 - 4.0/8487=2 HG3 PRO 43 - HA ARG 63 lone 3 78 - 3 - HB3 HIS 4 - HA ARG 63 lone 1 100 - 1 - Peak 2041 from cnoeabs.peaks (1.82, 4.03, 59.02 ppm; 3.84 A): 1 out of 7 assignments used, quality = 0.98: * HG2 ARG 63 + HA ARG 63 OK 98 100 - 98 - 3.9=92, 1.8/2042=20...(21) HB2 ARG 36 - HA ARG 63 OK 33 95 - 35 - 6852/2.9=7, 6866/3.6=5...(11) HB3 GLU 56 - HA ARG 63 OK 27 83 - 32 - 6852/2.9=6, 6866/3.6=5...(14) HB3 LYS 21 - HA ARG 63 OK 14 73 - 20 - 6866/3.6=3, 6852/2.9=2...(9) HG2 ARG 25 - HA ARG 63 lone 7 87 - 7 - HG3 ARG 25 - HA ARG 63 lone 6 81 - 7 - HG LEU 29 - HA ARG 63 lone 4 63 - 6 - 6866/3.6=2 Peak 2042 from cnoeabs.peaks (1.70, 4.03, 59.02 ppm; 3.66 A): 2 out of 10 assignments used, quality = 0.96: * HG3 ARG 63 + HA ARG 63 OK 93 100 - 93 - 3.9=79, 1.8/2041=18...(19) HG2 ARG 31 + HA ARG 63 OK 42 97 - 44 - 6853/2.9=7, 2071/3.9=5...(16) HD3 LYS 80 - HA ARG 63 OK 14 100 - 14 - 6853/2.9=3, 6867/3.6=2...(6) HB2 MET 76 - HA ARG 63 OK 11 83 - 13 - 6853/2.9=2, ~6846=2...(5) HB2 LYS 26 - HA ARG 63 lone 7 99 - 7 - 6853/2.9=2, 6867/3.6=1 HB2 MET 42 - HA ARG 63 lone 6 89 - 7 - 6867/3.6=2, 6853/2.9=1 QB ALA 77 - HA ARG 63 lone 6 63 - 10 - 2579=2, 2.9/7072=1 HD2 LYS 26 - HA ARG 63 lone 3 63 - 4 - HD3 LYS 26 - HA ARG 63 lone 3 60 - 4 - HB2 LYS 37 - HA ARG 63 lone 2 63 - 4 - Peak 2043 from cnoeabs.peaks (3.09, 4.03, 59.02 ppm; 5.44 A): 3 out of 4 assignments used, quality = 1.00: * HD2 ARG 63 + HA ARG 63 OK 100 100 - 100 - 5.1=100 HB3 TYR 60 + HA ARG 63 OK 65 95 - 69 - ~1955=13, 6854/2.9=11...(16) HD2 ARG 36 + HA ARG 63 OK 47 73 - 64 - 2.9/2045=13, ~6856=9...(17) HB3 HIS 3 - HA ARG 63 OK 27 90 - 30 - 2081/3.9=5, 2072/3.9=5...(11) Peak 2044 from cnoeabs.peaks (3.19, 4.03, 59.02 ppm; 5.42 A): 4 out of 7 assignments used, quality = 1.00: * HD3 ARG 63 + HA ARG 63 OK 100 100 - 100 - 5.1=100 HD2 ARG 31 + HA ARG 63 OK 74 100 - 74 - 3.0/2042=10, ~952=8...(29) HD3 ARG 31 + HA ARG 63 OK 74 100 - 74 - 3.0/2042=10, ~952=8...(29) HD3 ARG 36 + HA ARG 63 OK 53 81 - 66 - 2.9/2045=13, ~6856=9...(18) HD3 ARG 65 - HA ARG 63 OK 40 100 - 40 - 6.2/8487=16, 6869/3.6=6...(12) HD2 ARG 66 - HA ARG 63 OK 34 100 - 34 - 5.9/8542=5, 2.9/8518=5...(12) HB2 HIS 3 - HA ARG 63 OK 28 96 - 29 - 1.8/2043=5, 9/5.1=4...(12) Peak 2045 from cnoeabs.peaks (7.34, 4.03, 59.02 ppm; 4.57 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 64 + HA ARG 63 OK 100 100 - 100 - 3.6=100 HE ARG 36 + HA ARG 63 OK 54 96 - 57 - 6856/2.9=12, 2074/3.9=8...(17) H GLY 58 - HA ARG 63 OK 20 73 - 27 - 6856/2.9=6, ~8359=4...(9) Peak 2046 from cnoeabs.peaks (4.14, 1.98, 29.98 ppm; 4.21 A): 4 out of 18 assignments used, quality = 0.96: HA TYR 60 + HB3 ARG 63 OK 65 100 - 66 - 1956=15, 1956/1.8=13...(14) * HA TYR 60 + HB2 ARG 63 OK 65 100 - 66 - 1956=15, 1956/1.8=13...(14) HA LEU 62 + HB3 ARG 63 OK 41 100 - 41 - 3.6/6850=13, 6858/4.7=8...(12) HA LEU 62 + HB2 ARG 63 OK 41 100 - 41 - 3.6/6850=13, 6858/4.7=8...(12) HA ARG 31 - HB2 ARG 63 OK 36 73 - 50 - 8493/3.8=6, 929/3.0=5...(19) HA ARG 31 - HB3 ARG 63 OK 36 73 - 50 - 8493/3.8=6, 929/3.0=5...(19) HB THR 30 - HB2 ARG 63 OK 34 87 - 39 - 919/4.0=7, 8494/3.0=5...(16) HB THR 30 - HB3 ARG 63 OK 34 87 - 39 - 919/4.0=7, 8494/3.0=5...(16) HA PRO 43 - HB2 GLU 13 OK 22 67 - 33 - 2.3/109=3, ~2764=3...(18) HA ASP 73 - HB3 ARG 63 lone 8 87 - 9 - 6861/4.7=2, 6843/4.0=1...(4) HA ASP 73 - HB2 ARG 63 lone 8 87 - 9 - 6861/4.7=2, 6843/4.0=1...(4) HA PRO 43 - HB3 ARG 63 lone 6 68 - 9 - HA PRO 43 - HB2 ARG 63 lone 6 68 - 9 - HA LEU 62 - HB2 GLU 13 lone 6 100 - 6 - 3.6/6850=1 HA TYR 60 - HB2 GLU 13 lone 5 100 - 5 - HB THR 30 - HB2 GLU 13 lone 3 85 - 4 - HA ASP 73 - HB2 GLU 13 lone 2 85 - 3 - HA ARG 31 - HB2 GLU 13 lone 2 72 - 3 - Peak 2047 from cnoeabs.peaks (8.43, 1.98, 29.98 ppm; 3.58 A): 2 out of 12 assignments used, quality = 0.99: * H ARG 63 + HB2 ARG 63 OK 89 100 - 89 - 4.0=72, 6850/1.8=15...(15) H ARG 63 + HB3 ARG 63 OK 89 100 - 89 - 4.0=72, 6850/1.8=15...(15) H ARG 31 - HB2 ARG 63 OK 41 100 - 41 - 2066/3.0=7, 6372/3.0=7...(15) H ARG 31 - HB3 ARG 63 OK 41 100 - 41 - 2066/3.0=7, 6372/3.0=7...(15) H GLU 56 - HB3 ARG 63 OK 24 100 - 24 - 2066/3.0=4, 2037/3.0=4...(8) H GLU 56 - HB2 ARG 63 OK 24 100 - 24 - 2066/3.0=4, 2037/3.0=4...(8) H GLU 56 - HB2 GLU 13 OK 17 100 - 17 - 6727/3.0=7, ~7267=2...(6) H ARG 63 - HB2 GLU 13 OK 12 100 - 12 - 6850=2, 2.9/2039=2, ~2757=1 H ASP 85 - HB3 ARG 63 lone 3 68 - 4 - 6862/4.7=1 H ASP 85 - HB2 ARG 63 lone 3 68 - 4 - 6862/4.7=1 H ARG 31 - HB2 GLU 13 lone 2 99 - 2 - H ASP 85 - HB2 GLU 13 lone 1 67 - 2 - Peak 2048 from cnoeabs.peaks (4.03, 1.98, 29.98 ppm; 3.52 A): 2 out of 30 assignments used, quality = 1.00: * HA ARG 63 + HB2 ARG 63 OK 100 100 - 100 - 3.0=100 HA ARG 63 + HB3 ARG 63 OK 100 100 - 100 - 3.0=100 HA THR 30 - HB3 ARG 63 OK 28 99 - 28 - 914/4.0=4, 2076/3.0=4...(13) HA THR 30 - HB2 ARG 63 OK 28 99 - 28 - 914/4.0=4, 2076/3.0=4...(13) HA ALA 61 - HB3 ARG 63 OK 23 93 - 25 - 1978/4.7=6, 6841/4.0=5...(10) HA ALA 61 - HB2 ARG 63 OK 23 93 - 25 - 1978/4.7=6, 6841/4.0=5...(10) HA ARG 63 - HB2 GLU 13 OK 20 100 - 20 - 2039=3, 8487/4.4=2...(8) HA ALA 79 - HB2 ARG 63 OK 17 99 - 17 - 2076/3.0=2, 2067/3.0=2...(8) HA ALA 79 - HB3 ARG 63 OK 17 99 - 17 - 2076/3.0=2, 2067/3.0=2...(8) HA ALA 79 - HB2 GLU 13 OK 17 99 - 17 - 2616/1.8=3, 2616/3.0=2...(10) HA ILE 33 - HB3 ARG 63 OK 14 99 - 14 - 2067/3.0=2, 2076/3.0=2...(4) HA ILE 33 - HB2 ARG 63 OK 14 99 - 14 - 2067/3.0=2, 2076/3.0=2...(4) HA2 GLY 32 - HB3 ARG 63 OK 10 100 - 10 - 991/4.7=1, ~6382=1...(5) HA2 GLY 32 - HB2 ARG 63 OK 10 100 - 10 - 991/4.7=1, ~6382=1...(5) HA PHE 74 - HB3 ARG 63 lone 9 100 - 9 - 914/4.0=1, 2076/3.0=1 HA PHE 74 - HB2 ARG 63 lone 9 100 - 9 - 914/4.0=1, 2076/3.0=1 HD3 PRO 11 - HB2 ARG 63 lone 8 100 - 8 - HD3 PRO 11 - HB3 ARG 63 lone 8 100 - 8 - HA3 GLY 44 - HB3 ARG 63 lone 4 89 - 5 - HA3 GLY 44 - HB2 ARG 63 lone 4 89 - 5 - HA ALA 48 - HB3 ARG 63 lone 4 94 - 4 - HA ALA 48 - HB2 ARG 63 lone 4 95 - 4 - HA3 GLY 44 - HB2 GLU 13 lone 4 87 - 5 - HA ALA 61 - HB2 GLU 13 lone 3 92 - 3 - HD3 PRO 11 - HB2 GLU 13 lone 3 99 - 3 - HA THR 30 - HB2 GLU 13 lone 2 99 - 2 - HA PHE 74 - HB2 GLU 13 lone 2 100 - 2 - HA ILE 33 - HB2 GLU 13 lone 2 99 - 2 - HA ALA 48 - HB2 GLU 13 lone 2 93 - 2 - HA2 GLY 32 - HB2 GLU 13 lone 1 99 - 1 - Peak 2049 from cnoeabs.peaks (1.98, 1.98, 29.98 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 63 + HB2 ARG 63 OK 100 100 - 100 HB3 ARG 63 + HB3 ARG 63 OK 100 100 - 100 HB2 GLU 13 + HB2 GLU 13 OK 100 100 - 100 Peak 2050 from cnoeabs.peaks (1.98, 1.98, 29.98 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 ARG 63 + HB3 ARG 63 OK 100 100 - 100 HB2 ARG 63 + HB2 ARG 63 OK 100 100 - 100 HB2 GLU 13 + HB2 GLU 13 OK 100 100 - 100 Reference assignment not found: HB3 ARG 63 - HB2 ARG 63 Peak 2051 from cnoeabs.peaks (1.82, 1.98, 29.98 ppm; 3.09 A): 2 out of 21 assignments used, quality = 1.00: * HG2 ARG 63 + HB2 ARG 63 OK 100 100 - 100 - 3.0=100 HG2 ARG 63 + HB3 ARG 63 OK 100 100 - 100 - 3.0=100 HB2 ARG 36 - HB2 ARG 63 OK 24 95 - 25 - 2079/3.0=4, 2088/3.8=4...(9) HB2 ARG 36 - HB3 ARG 63 OK 24 94 - 25 - 2079/3.0=4, 2088/3.8=4...(9) HB3 GLU 56 - HB2 ARG 63 OK 17 83 - 20 - 6852/4.0=3, 2041/3.0=3...(8) HB3 GLU 56 - HB3 ARG 63 OK 17 83 - 20 - 6852/4.0=3, 2041/3.0=3...(8) HB3 LYS 21 - HB2 ARG 63 OK 16 73 - 22 - 457=3, 457/1.8=2...(9) HB3 LYS 21 - HB3 ARG 63 OK 16 73 - 22 - 457=3, 457/1.8=2...(9) HG2 ARG 63 - HB2 GLU 13 OK 15 100 - 15 - 2068=2, 1.8/2077=2 HB3 GLU 56 - HB2 GLU 13 OK 14 81 - 17 - 1849/3.0=3, ~1841=3...(9) HG2 ARG 25 - HB2 ARG 63 lone 5 87 - 5 - HG2 ARG 25 - HB3 ARG 63 lone 5 87 - 5 - HG3 ARG 25 - HB2 ARG 63 lone 4 81 - 5 - HG3 ARG 25 - HB3 ARG 63 lone 4 81 - 5 - HB3 LYS 21 - HB2 GLU 13 lone 3 72 - 4 - HB2 ARG 36 - HB2 GLU 13 lone 3 93 - 3 - HG LEU 29 - HB2 ARG 63 lone 2 63 - 3 - HG LEU 29 - HB3 ARG 63 lone 2 63 - 3 - HG2 ARG 25 - HB2 GLU 13 lone 1 85 - 1 - HG3 ARG 25 - HB2 GLU 13 lone 1 79 - 1 - HG LEU 29 - HB2 GLU 13 lone 1 61 - 1 - Peak 2052 from cnoeabs.peaks (1.70, 1.98, 29.98 ppm; 3.69 A): 4 out of 30 assignments used, quality = 1.00: * HG3 ARG 63 + HB2 ARG 63 OK 100 100 - 100 - 3.0=100 HG3 ARG 63 + HB3 ARG 63 OK 100 100 - 100 - 3.0=100 HG2 ARG 31 + HB2 ARG 63 OK 45 97 - 47 - 2071/3.0=7, 2042/3.0=6...(20) HG2 ARG 31 + HB3 ARG 63 OK 45 97 - 47 - 2071/3.0=7, 2042/3.0=6...(20) HG3 ARG 63 - HB2 GLU 13 OK 21 100 - 21 - 2077=3, 1.8/2068=2...(6) HD3 LYS 80 - HB3 ARG 63 OK 16 100 - 16 - 2042/3.0=2, 6853/4.0=2...(5) HD3 LYS 80 - HB2 ARG 63 OK 16 100 - 16 - 2042/3.0=2, 6853/4.0=2...(5) HD3 LYS 80 - HB2 GLU 13 OK 14 99 - 14 - ~7260=2, ~7261=2...(5) HB2 MET 76 - HB2 ARG 63 lone 8 83 - 10 - 6853/4.0=2, 2042/3.0=2 HB2 MET 76 - HB3 ARG 63 lone 8 83 - 10 - 6853/4.0=2, 2042/3.0=2 HB2 LYS 26 - HB2 ARG 63 lone 8 99 - 8 - 6853/4.0=1, 2042/3.0=1 HB2 LYS 26 - HB3 ARG 63 lone 8 99 - 8 - 6853/4.0=1, 2042/3.0=1 HB2 MET 42 - HB3 ARG 63 lone 7 89 - 8 - 6867/4.7=1 HB2 MET 42 - HB2 ARG 63 lone 7 89 - 8 - 6867/4.7=1 QB ALA 77 - HB3 ARG 63 lone 5 63 - 8 - 8811/3.0=1 QB ALA 77 - HB2 ARG 63 lone 5 63 - 8 - 8811/3.0=1 QB ALA 77 - HB2 GLU 13 lone 4 61 - 6 - 8817/3.0=3, 8817/107=1 HB2 MET 42 - HB2 GLU 13 lone 4 87 - 4 - 4.8/1480=1 HB2 LYS 26 - HB2 GLU 13 lone 3 98 - 3 - HB2 LYS 37 - HB2 ARG 63 lone 2 63 - 4 - HB2 LYS 37 - HB3 ARG 63 lone 2 63 - 4 - HD2 LYS 26 - HB2 ARG 63 lone 2 63 - 4 - HD2 LYS 26 - HB3 ARG 63 lone 2 63 - 4 - HD3 LYS 26 - HB2 ARG 63 lone 2 60 - 3 - HD3 LYS 26 - HB3 ARG 63 lone 2 60 - 3 - HG2 ARG 31 - HB2 GLU 13 lone 2 95 - 2 - HB2 MET 76 - HB2 GLU 13 lone 2 81 - 2 - HD2 LYS 26 - HB2 GLU 13 lone 1 61 - 1 - HD3 LYS 26 - HB2 GLU 13 lone 1 59 - 1 - HB2 LYS 37 - HB2 GLU 13 lone 1 61 - 1 - Peak 2053 from cnoeabs.peaks (3.09, 1.98, 29.98 ppm; 4.24 A): 4 out of 12 assignments used, quality = 1.00: * HD2 ARG 63 + HB2 ARG 63 OK 100 100 - 100 - 3.8=100 HD2 ARG 63 + HB3 ARG 63 OK 100 100 - 100 - 3.8=100 HB3 TYR 60 + HB2 ARG 63 OK 56 95 - 60 - 3.0/1956=10, 2081/3.0=9...(16) HB3 TYR 60 + HB3 ARG 63 OK 56 94 - 60 - 3.0/1956=10, 2081/3.0=9...(16) HD2 ARG 36 - HB2 ARG 63 OK 43 73 - 59 - 2072/3.0=6, 2081/3.0=6...(24) HD2 ARG 36 - HB3 ARG 63 OK 43 73 - 59 - 2072/3.0=6, 2081/3.0=6...(24) HB3 HIS 3 - HB2 ARG 63 OK 24 90 - 26 - 13/3.8=4, 2081/3.0=4...(11) HB3 HIS 3 - HB3 ARG 63 OK 24 90 - 26 - 13/3.8=4, 2081/3.0=4...(11) HD2 ARG 63 - HB2 GLU 13 OK 16 100 - 16 - 3.0/2077=2, 3.0/2068=2...(5) HB3 TYR 60 - HB2 GLU 13 lone 3 93 - 3 - HD2 ARG 36 - HB2 GLU 13 lone 2 72 - 3 - HB3 HIS 3 - HB2 GLU 13 lone 2 89 - 2 - Peak 2054 from cnoeabs.peaks (3.19, 1.98, 29.98 ppm; 4.25 A): 8 out of 21 assignments used, quality = 1.00: * HD3 ARG 63 + HB2 ARG 63 OK 100 100 - 100 - 3.8=100 HD3 ARG 63 + HB3 ARG 63 OK 100 100 - 100 - 3.8=100 HD2 ARG 31 + HB2 ARG 63 OK 61 100 - 61 - 2082/3.0=7, 2073/3.0=6...(29) HD2 ARG 31 + HB3 ARG 63 OK 61 100 - 61 - 2082/3.0=7, 2073/3.0=6...(29) HD3 ARG 31 + HB2 ARG 63 OK 60 100 - 61 - 2082/3.0=7, 2073/3.0=6...(29) HD3 ARG 31 + HB3 ARG 63 OK 60 100 - 61 - 2082/3.0=7, 2073/3.0=6...(29) HD3 ARG 36 + HB2 ARG 63 OK 48 81 - 60 - 1173/3.0=6, 1177/3.8=5...(24) HD3 ARG 36 + HB3 ARG 63 OK 48 81 - 60 - 1173/3.0=6, 1177/3.8=5...(24) HD3 ARG 65 - HB2 ARG 63 OK 26 100 - 26 - 6869/4.7=3, 2082/3.0=2...(10) HD3 ARG 65 - HB3 ARG 63 OK 26 100 - 26 - 6869/4.7=3, 2082/3.0=2...(9) HB2 HIS 3 - HB2 ARG 63 OK 25 96 - 26 - 9/3.8=4, 2082/3.0=3...(13) HB2 HIS 3 - HB3 ARG 63 OK 25 96 - 26 - 9/3.8=4, 2082/3.0=3...(13) HD3 ARG 63 - HB2 GLU 13 OK 16 100 - 16 - 3.0/2077=2, 3.0/2068=2...(5) HD3 ARG 65 - HB2 GLU 13 OK 15 100 - 15 - 6.2/112=1, 2193/4.4=1 HD2 ARG 66 - HB3 ARG 63 OK 15 100 - 14 - 6869/4.7=2, 2044/3.0=2...(6) HD2 ARG 66 - HB2 ARG 63 OK 15 100 - 14 - 6869/4.7=2, 2044/3.0=2...(6) HD2 ARG 31 - HB2 GLU 13 lone 4 99 - 4 - HD3 ARG 31 - HB2 GLU 13 lone 4 99 - 4 - HD2 ARG 66 - HB2 GLU 13 lone 3 100 - 3 - HD3 ARG 36 - HB2 GLU 13 lone 3 79 - 3 - HB2 HIS 3 - HB2 GLU 13 lone 2 94 - 2 - Peak 2055 from cnoeabs.peaks (7.34, 1.98, 29.98 ppm; 4.24 A): 4 out of 9 assignments used, quality = 1.00: H GLU 64 + HB3 ARG 63 OK 89 100 - 89 - 4.7=76, 6856/4.0=18...(10) * H GLU 64 + HB2 ARG 63 OK 89 100 - 89 - 4.7=76, 6856/4.0=18...(10) HE ARG 36 + HB2 ARG 63 OK 55 96 - 57 - 6856/4.0=9, 2045/3.0=9...(21) HE ARG 36 + HB3 ARG 63 OK 55 96 - 57 - 6856/4.0=9, 2045/3.0=9...(21) H GLU 64 - HB2 GLU 13 OK 15 100 - 15 - 6875/4.4=3, 6864=2...(5) H GLY 58 - HB3 ARG 63 OK 11 73 - 15 - 6856/4.0=4, 2045/3.0=3...(5) H GLY 58 - HB2 ARG 63 OK 11 73 - 15 - 6856/4.0=4, 2045/3.0=3...(5) H GLY 58 - HB2 GLU 13 lone 4 72 - 6 - 8360/1.8=1, ~8367=1 HE ARG 36 - HB2 GLU 13 lone 3 94 - 3 - Peak 2056 from cnoeabs.peaks (4.14, 1.98, 29.98 ppm; 4.21 A): 4 out of 18 assignments used, quality = 0.96: * HA TYR 60 + HB3 ARG 63 OK 65 100 - 66 - 1956=15, 1956/1.8=13...(14) HA TYR 60 + HB2 ARG 63 OK 65 100 - 66 - 1956=15, 1956/1.8=13...(14) HA LEU 62 + HB3 ARG 63 OK 41 100 - 41 - 3.6/6850=13, 6858/4.7=8...(12) HA LEU 62 + HB2 ARG 63 OK 41 100 - 41 - 3.6/6850=13, 6858/4.7=8...(12) HA ARG 31 - HB3 ARG 63 OK 36 73 - 50 - 8493/3.8=6, 929/3.0=5...(19) HA ARG 31 - HB2 ARG 63 OK 36 73 - 50 - 8493/3.8=6, 929/3.0=5...(19) HB THR 30 - HB3 ARG 63 OK 34 87 - 39 - 919/4.0=7, 8494/3.0=5...(16) HB THR 30 - HB2 ARG 63 OK 34 87 - 39 - 919/4.0=7, 8494/3.0=5...(16) HA PRO 43 - HB2 GLU 13 OK 22 67 - 33 - 2.3/109=3, ~2764=3...(18) HA ASP 73 - HB3 ARG 63 lone 8 87 - 10 - 6861/4.7=2, 6843/4.0=1...(4) HA ASP 73 - HB2 ARG 63 lone 8 87 - 10 - 6861/4.7=2, 6843/4.0=1...(4) HA PRO 43 - HB3 ARG 63 lone 6 68 - 9 - HA PRO 43 - HB2 ARG 63 lone 6 68 - 9 - HA LEU 62 - HB2 GLU 13 lone 6 99 - 6 - 3.6/6850=1 HA TYR 60 - HB2 GLU 13 lone 5 100 - 5 - HB THR 30 - HB2 GLU 13 lone 3 85 - 4 - HA ASP 73 - HB2 GLU 13 lone 2 85 - 3 - HA ARG 31 - HB2 GLU 13 lone 2 72 - 3 - Peak 2057 from cnoeabs.peaks (8.43, 1.98, 29.98 ppm; 3.58 A): 2 out of 12 assignments used, quality = 0.99: * H ARG 63 + HB3 ARG 63 OK 89 100 - 89 - 4.0=72, 6850/1.8=15...(15) H ARG 63 + HB2 ARG 63 OK 89 100 - 89 - 4.0=72, 6850/1.8=15...(15) H ARG 31 - HB3 ARG 63 OK 41 100 - 41 - 2066/3.0=7, 6372/3.0=7...(15) H ARG 31 - HB2 ARG 63 OK 41 100 - 41 - 2066/3.0=7, 6372/3.0=7...(15) H GLU 56 - HB3 ARG 63 OK 24 100 - 24 - 2066/3.0=4, 2037/3.0=4...(8) H GLU 56 - HB2 ARG 63 OK 24 100 - 24 - 2066/3.0=4, 2037/3.0=4...(8) H GLU 56 - HB2 GLU 13 OK 17 100 - 17 - 6727/3.0=7, ~7267=2...(6) H ARG 63 - HB2 GLU 13 OK 12 100 - 12 - 6850=2, 2.9/2039=2, ~2757=1 H ASP 85 - HB3 ARG 63 lone 3 68 - 4 - 6862/4.7=1 H ASP 85 - HB2 ARG 63 lone 3 68 - 4 - 6862/4.7=1 H ARG 31 - HB2 GLU 13 lone 2 99 - 2 - H ASP 85 - HB2 GLU 13 lone 1 67 - 2 - Peak 2058 from cnoeabs.peaks (4.03, 1.98, 29.98 ppm; 3.52 A): 2 out of 30 assignments used, quality = 1.00: * HA ARG 63 + HB3 ARG 63 OK 100 100 - 100 - 3.0=100 HA ARG 63 + HB2 ARG 63 OK 100 100 - 100 - 3.0=100 HA THR 30 - HB3 ARG 63 OK 28 99 - 28 - 914/4.0=4, 2076/3.0=4...(13) HA THR 30 - HB2 ARG 63 OK 28 99 - 28 - 914/4.0=4, 2076/3.0=4...(13) HA ALA 61 - HB3 ARG 63 OK 23 93 - 25 - 1978/4.7=6, 6841/4.0=5...(10) HA ALA 61 - HB2 ARG 63 OK 23 93 - 25 - 1978/4.7=6, 6841/4.0=5...(10) HA ARG 63 - HB2 GLU 13 OK 20 100 - 20 - 2039=3, 8487/4.4=2...(8) HA ALA 79 - HB3 ARG 63 OK 17 99 - 17 - 2076/3.0=2, 2067/3.0=2...(8) HA ALA 79 - HB2 ARG 63 OK 17 99 - 17 - 2076/3.0=2, 2067/3.0=2...(8) HA ALA 79 - HB2 GLU 13 OK 17 99 - 17 - 2616/1.8=3, 2616/3.0=2...(10) HA ILE 33 - HB3 ARG 63 OK 14 99 - 14 - 2067/3.0=2, 2076/3.0=2...(4) HA ILE 33 - HB2 ARG 63 OK 14 99 - 14 - 2067/3.0=2, 2076/3.0=2...(4) HA2 GLY 32 - HB3 ARG 63 OK 10 100 - 10 - 991/4.7=1, ~6382=1...(5) HA2 GLY 32 - HB2 ARG 63 OK 10 100 - 10 - 991/4.7=1, ~6382=1...(5) HA PHE 74 - HB3 ARG 63 lone 9 100 - 9 - 914/4.0=1, 2076/3.0=1 HA PHE 74 - HB2 ARG 63 lone 9 100 - 9 - 914/4.0=1, 2076/3.0=1 HD3 PRO 11 - HB2 ARG 63 lone 8 100 - 8 - HD3 PRO 11 - HB3 ARG 63 lone 8 100 - 8 - HA3 GLY 44 - HB3 ARG 63 lone 4 89 - 5 - HA3 GLY 44 - HB2 ARG 63 lone 4 89 - 5 - HA ALA 48 - HB3 ARG 63 lone 4 95 - 4 - HA ALA 48 - HB2 ARG 63 lone 4 94 - 4 - HA3 GLY 44 - HB2 GLU 13 lone 4 87 - 5 - HA ALA 61 - HB2 GLU 13 lone 3 92 - 3 - HD3 PRO 11 - HB2 GLU 13 lone 3 99 - 3 - HA THR 30 - HB2 GLU 13 lone 2 99 - 2 - HA PHE 74 - HB2 GLU 13 lone 2 100 - 2 - HA ILE 33 - HB2 GLU 13 lone 2 99 - 2 - HA ALA 48 - HB2 GLU 13 lone 2 93 - 2 - HA2 GLY 32 - HB2 GLU 13 lone 1 99 - 1 - Peak 2059 from cnoeabs.peaks (1.98, 1.98, 29.98 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 ARG 63 + HB3 ARG 63 OK 100 100 - 100 HB2 ARG 63 + HB2 ARG 63 OK 100 100 - 100 HB2 GLU 13 + HB2 GLU 13 OK 100 100 - 100 Reference assignment not found: HB2 ARG 63 - HB3 ARG 63 Peak 2060 from cnoeabs.peaks (1.98, 1.98, 29.98 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 63 + HB3 ARG 63 OK 100 100 - 100 HB2 ARG 63 + HB2 ARG 63 OK 100 100 - 100 HB2 GLU 13 + HB2 GLU 13 OK 99 99 - 100 Peak 2061 from cnoeabs.peaks (1.82, 1.98, 29.98 ppm; 3.09 A): 2 out of 21 assignments used, quality = 1.00: * HG2 ARG 63 + HB3 ARG 63 OK 100 100 - 100 - 3.0=100 HG2 ARG 63 + HB2 ARG 63 OK 100 100 - 100 - 3.0=100 HB2 ARG 36 - HB3 ARG 63 OK 24 95 - 25 - 2079/3.0=4, 2088/3.8=4...(9) HB2 ARG 36 - HB2 ARG 63 OK 24 94 - 25 - 2079/3.0=4, 2088/3.8=4...(9) HB3 GLU 56 - HB3 ARG 63 OK 17 83 - 20 - 6852/4.0=3, 2041/3.0=3...(8) HB3 GLU 56 - HB2 ARG 63 OK 17 83 - 20 - 6852/4.0=3, 2041/3.0=3...(8) HB3 LYS 21 - HB3 ARG 63 OK 16 73 - 22 - 457=3, 457/1.8=2...(9) HB3 LYS 21 - HB2 ARG 63 OK 16 73 - 22 - 457=3, 457/1.8=2...(9) HG2 ARG 63 - HB2 GLU 13 OK 15 100 - 15 - 2068=2, 1.8/2077=2 HB3 GLU 56 - HB2 GLU 13 OK 14 81 - 17 - 1849/3.0=3, ~1841=3...(9) HG2 ARG 25 - HB3 ARG 63 lone 5 87 - 5 - HG2 ARG 25 - HB2 ARG 63 lone 5 87 - 5 - HG3 ARG 25 - HB3 ARG 63 lone 4 81 - 5 - HG3 ARG 25 - HB2 ARG 63 lone 4 81 - 5 - HB3 LYS 21 - HB2 GLU 13 lone 3 72 - 4 - HB2 ARG 36 - HB2 GLU 13 lone 3 93 - 3 - HG LEU 29 - HB3 ARG 63 lone 2 63 - 3 - HG LEU 29 - HB2 ARG 63 lone 2 63 - 3 - HG2 ARG 25 - HB2 GLU 13 lone 1 85 - 1 - HG3 ARG 25 - HB2 GLU 13 lone 1 79 - 1 - HG LEU 29 - HB2 GLU 13 lone 1 61 - 1 - Peak 2062 from cnoeabs.peaks (1.70, 1.98, 29.98 ppm; 3.69 A): 4 out of 30 assignments used, quality = 1.00: * HG3 ARG 63 + HB3 ARG 63 OK 100 100 - 100 - 3.0=100 HG3 ARG 63 + HB2 ARG 63 OK 100 100 - 100 - 3.0=100 HG2 ARG 31 + HB3 ARG 63 OK 45 97 - 47 - 2071/3.0=7, 2042/3.0=6...(20) HG2 ARG 31 + HB2 ARG 63 OK 45 97 - 47 - 2071/3.0=7, 2042/3.0=6...(20) HG3 ARG 63 - HB2 GLU 13 OK 21 100 - 21 - 2077=3, 1.8/2068=2...(6) HD3 LYS 80 - HB3 ARG 63 OK 16 100 - 16 - 2042/3.0=2, 6853/4.0=2...(5) HD3 LYS 80 - HB2 ARG 63 OK 16 100 - 16 - 2042/3.0=2, 6853/4.0=2...(5) HD3 LYS 80 - HB2 GLU 13 OK 14 99 - 14 - ~7260=2, ~7261=2...(5) HB2 MET 76 - HB3 ARG 63 lone 8 83 - 10 - 6853/4.0=2, 2042/3.0=2 HB2 MET 76 - HB2 ARG 63 lone 8 83 - 10 - 6853/4.0=2, 2042/3.0=2 HB2 LYS 26 - HB3 ARG 63 lone 8 99 - 8 - 6853/4.0=1, 2042/3.0=1 HB2 LYS 26 - HB2 ARG 63 lone 8 99 - 8 - 6853/4.0=1, 2042/3.0=1 HB2 MET 42 - HB3 ARG 63 lone 7 89 - 8 - 6867/4.7=1 HB2 MET 42 - HB2 ARG 63 lone 7 89 - 8 - 6867/4.7=1 QB ALA 77 - HB3 ARG 63 lone 5 63 - 8 - 8811/3.0=1 QB ALA 77 - HB2 ARG 63 lone 5 63 - 8 - 8811/3.0=1 QB ALA 77 - HB2 GLU 13 lone 4 61 - 6 - 8817/3.0=3, 8817/107=1 HB2 MET 42 - HB2 GLU 13 lone 4 87 - 4 - 4.8/1480=1, 4.8/1488=1 HB2 LYS 26 - HB2 GLU 13 lone 3 98 - 3 - HB2 LYS 37 - HB3 ARG 63 lone 2 63 - 4 - HB2 LYS 37 - HB2 ARG 63 lone 2 63 - 4 - HD2 LYS 26 - HB3 ARG 63 lone 2 63 - 4 - HD2 LYS 26 - HB2 ARG 63 lone 2 63 - 4 - HD3 LYS 26 - HB3 ARG 63 lone 2 60 - 3 - HD3 LYS 26 - HB2 ARG 63 lone 2 60 - 3 - HG2 ARG 31 - HB2 GLU 13 lone 2 95 - 2 - HB2 MET 76 - HB2 GLU 13 lone 2 81 - 2 - HD2 LYS 26 - HB2 GLU 13 lone 1 61 - 1 - HD3 LYS 26 - HB2 GLU 13 lone 1 59 - 1 - HB2 LYS 37 - HB2 GLU 13 lone 1 61 - 1 - Peak 2063 from cnoeabs.peaks (3.09, 1.98, 29.98 ppm; 4.24 A): 4 out of 12 assignments used, quality = 1.00: * HD2 ARG 63 + HB3 ARG 63 OK 100 100 - 100 - 3.8=100 HD2 ARG 63 + HB2 ARG 63 OK 100 100 - 100 - 3.8=100 HB3 TYR 60 + HB3 ARG 63 OK 56 95 - 60 - 3.0/1956=10, 2081/3.0=9...(16) HB3 TYR 60 + HB2 ARG 63 OK 56 94 - 60 - 3.0/1956=10, 2081/3.0=9...(16) HD2 ARG 36 - HB3 ARG 63 OK 43 73 - 59 - 2072/3.0=6, 2081/3.0=6...(24) HD2 ARG 36 - HB2 ARG 63 OK 43 73 - 59 - 2072/3.0=6, 2081/3.0=6...(24) HB3 HIS 3 - HB3 ARG 63 OK 24 90 - 26 - 13/3.8=4, 2081/3.0=4...(11) HB3 HIS 3 - HB2 ARG 63 OK 24 90 - 26 - 13/3.8=4, 2081/3.0=4...(11) HD2 ARG 63 - HB2 GLU 13 OK 16 100 - 16 - 3.0/2077=2, 3.0/2068=2...(5) HB3 TYR 60 - HB2 GLU 13 lone 3 93 - 3 - HD2 ARG 36 - HB2 GLU 13 lone 2 72 - 3 - HB3 HIS 3 - HB2 GLU 13 lone 2 89 - 2 - Peak 2064 from cnoeabs.peaks (3.19, 1.98, 29.98 ppm; 4.25 A): 8 out of 21 assignments used, quality = 1.00: * HD3 ARG 63 + HB3 ARG 63 OK 100 100 - 100 - 3.8=100 HD3 ARG 63 + HB2 ARG 63 OK 100 100 - 100 - 3.8=100 HD2 ARG 31 + HB2 ARG 63 OK 61 100 - 61 - 2082/3.0=7, 2073/3.0=6...(29) HD2 ARG 31 + HB3 ARG 63 OK 61 100 - 61 - 2082/3.0=7, 2073/3.0=6...(29) HD3 ARG 31 + HB2 ARG 63 OK 60 100 - 61 - 2082/3.0=7, 2073/3.0=6...(29) HD3 ARG 31 + HB3 ARG 63 OK 60 100 - 61 - 2082/3.0=7, 2073/3.0=6...(29) HD3 ARG 36 + HB3 ARG 63 OK 48 81 - 60 - 1173/3.0=6, 1177/3.8=5...(24) HD3 ARG 36 + HB2 ARG 63 OK 48 81 - 60 - 1173/3.0=6, 1177/3.8=5...(24) HD3 ARG 65 - HB3 ARG 63 OK 26 100 - 26 - 6869/4.7=3, 2082/3.0=2...(9) HD3 ARG 65 - HB2 ARG 63 OK 26 100 - 26 - 6869/4.7=3, 2082/3.0=2...(10) HB2 HIS 3 - HB3 ARG 63 OK 25 96 - 26 - 9/3.8=4, 2082/3.0=3...(13) HB2 HIS 3 - HB2 ARG 63 OK 25 96 - 26 - 9/3.8=4, 2082/3.0=3...(13) HD3 ARG 63 - HB2 GLU 13 OK 16 100 - 16 - 3.0/2077=2, 3.0/2068=2...(5) HD3 ARG 65 - HB2 GLU 13 OK 15 99 - 15 - 6.2/112=1, 2193/4.4=1 HD2 ARG 66 - HB3 ARG 63 OK 15 100 - 15 - 6869/4.7=2, 2044/3.0=2...(6) HD2 ARG 66 - HB2 ARG 63 OK 15 100 - 14 - 6869/4.7=2, 2044/3.0=2...(6) HD2 ARG 31 - HB2 GLU 13 lone 4 99 - 4 - HD3 ARG 31 - HB2 GLU 13 lone 4 99 - 4 - HD2 ARG 66 - HB2 GLU 13 lone 3 100 - 3 - HD3 ARG 36 - HB2 GLU 13 lone 3 79 - 3 - HB2 HIS 3 - HB2 GLU 13 lone 2 94 - 2 - Peak 2065 from cnoeabs.peaks (7.34, 1.98, 29.98 ppm; 4.24 A): 4 out of 9 assignments used, quality = 1.00: * H GLU 64 + HB3 ARG 63 OK 89 100 - 89 - 4.7=76, 6856/4.0=18...(10) H GLU 64 + HB2 ARG 63 OK 89 100 - 89 - 4.7=76, 6856/4.0=18...(10) HE ARG 36 + HB3 ARG 63 OK 55 96 - 57 - 6856/4.0=9, 2045/3.0=9...(21) HE ARG 36 + HB2 ARG 63 OK 55 96 - 57 - 6856/4.0=9, 2045/3.0=9...(21) H GLU 64 - HB2 GLU 13 OK 15 100 - 15 - 6875/4.4=3, 6864=2...(5) H GLY 58 - HB3 ARG 63 OK 11 73 - 15 - 6856/4.0=4, 2045/3.0=3...(5) H GLY 58 - HB2 ARG 63 OK 11 73 - 15 - 6856/4.0=4, 2045/3.0=3...(5) H GLY 58 - HB2 GLU 13 lone 4 72 - 6 - 8360/1.8=1, ~8367=1 HE ARG 36 - HB2 GLU 13 lone 3 94 - 3 - Peak 2066 from cnoeabs.peaks (8.43, 1.82, 27.88 ppm; 4.03 A): 2 out of 4 assignments used, quality = 0.96: * H ARG 63 + HG2 ARG 63 OK 91 100 - 91 - 4.7=63, 6853/1.8=21...(15) H ARG 31 + HG2 ARG 63 OK 59 100 - 59 - 6372/1.8=11, 2037/3.9=7...(21) H GLU 56 - HG2 ARG 63 OK 32 100 - 33 - 2075/1.8=6, 6736=5...(14) H ASP 85 - HG2 ARG 63 lone 4 68 - 5 - Peak 2067 from cnoeabs.peaks (4.03, 1.82, 27.88 ppm; 3.87 A): 1 out of 10 assignments used, quality = 0.98: * HA ARG 63 + HG2 ARG 63 OK 98 100 - 98 - 3.9=94, 2042/1.8=20...(21) HA THR 30 - HG2 ARG 63 OK 40 99 - 40 - 3.6/2066=8, 2076/1.8=6...(14) HA ALA 61 - HG2 ARG 63 OK 28 93 - 30 - 8431/4.7=5, 2076/1.8=4...(12) HA ALA 79 - HG2 ARG 63 OK 21 99 - 21 - 2076/1.8=4, 3.0/8993=3...(10) HA ILE 33 - HG2 ARG 63 OK 19 99 - 19 - 2076/1.8=3, 3.2/7751=3...(7) HA2 GLY 32 - HG2 ARG 63 OK 13 100 - 13 - ~6382=2, 991/4.0=2...(5) HA PHE 74 - HG2 ARG 63 lone 10 100 - 10 - 2076/1.8=2, 914/4.7=1, 7659=1 HD3 PRO 11 - HG2 ARG 63 lone 8 100 - 8 - 2076/1.8=1 HA ALA 48 - HG2 ARG 63 lone 5 95 - 5 - HA3 GLY 44 - HG2 ARG 63 lone 4 89 - 4 - Peak 2068 from cnoeabs.peaks (1.98, 1.82, 27.88 ppm; 3.11 A): 2 out of 15 assignments used, quality = 1.00: * HB2 ARG 63 + HG2 ARG 63 OK 100 100 - 100 - 3.0=100 HB3 ARG 63 + HG2 ARG 63 OK 100 100 - 100 - 3.0=100 HB2 LYS 21 - HG2 ARG 63 OK 16 100 - 16 - 2077/1.8=2, 446=2...(4) HB2 GLU 13 - HG2 ARG 63 OK 14 100 - 14 - 2051=2, 2077/1.8=2, ~107=1 HG2 GLU 13 - HG2 ARG 63 OK 11 97 - 11 - 2077/1.8=1 HB2 ARG 65 - HG2 ARG 63 poor 8 65 - 13 - 3.4/2073=1, 2078/1.8=1 HB ILE 19 - HG2 ARG 63 lone 4 100 - 4 - HG12 ILE 19 - HG2 ARG 63 lone 4 100 - 4 - HB2 GLU 75 - HG2 ARG 63 lone 4 99 - 3 - HB2 GLU 14 - HG2 ARG 63 lone 3 95 - 3 - HG2 GLU 75 - HG2 ARG 63 lone 3 93 - 3 - HB2 LEU 20 - HG2 ARG 63 lone 3 87 - 3 - HG3 PRO 43 - HG2 ARG 63 lone 2 76 - 3 - HB3 GLU 14 - HG2 ARG 63 lone 2 63 - 3 - HB3 HIS 4 - HG2 ARG 63 lone 1 100 - 1 - Peak 2069 from cnoeabs.peaks (1.98, 1.82, 27.88 ppm; 3.11 A): 2 out of 16 assignments used, quality = 1.00: * HB3 ARG 63 + HG2 ARG 63 OK 100 100 - 100 - 3.0=100 HB2 ARG 63 + HG2 ARG 63 OK 100 100 - 100 - 3.0=100 HB2 LYS 21 - HG2 ARG 63 OK 16 100 - 16 - 2077/1.8=2, 446=2...(4) HB2 GLU 13 - HG2 ARG 63 OK 14 100 - 14 - 2051=2, 2077/1.8=2, ~107=1 HG2 GLU 13 - HG2 ARG 63 OK 11 98 - 11 - 2077/1.8=1 HB2 ARG 65 - HG2 ARG 63 poor 9 68 - 13 - 3.4/2073=1, 2078/1.8=1 HB ILE 19 - HG2 ARG 63 lone 4 100 - 4 - HG12 ILE 19 - HG2 ARG 63 lone 4 100 - 4 - HB2 GLU 75 - HG2 ARG 63 lone 4 100 - 3 - HB2 GLU 14 - HG2 ARG 63 lone 3 93 - 3 - HG2 GLU 75 - HG2 ARG 63 lone 3 95 - 3 - HG3 PRO 11 - HG2 ARG 63 lone 3 60 - 5 - HB2 LEU 20 - HG2 ARG 63 lone 3 85 - 3 - HG3 PRO 43 - HG2 ARG 63 lone 2 78 - 3 - HB3 GLU 14 - HG2 ARG 63 lone 2 60 - 3 - HB3 HIS 4 - HG2 ARG 63 lone 1 100 - 1 - Peak 2070 from cnoeabs.peaks (1.82, 1.82, 27.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 63 + HG2 ARG 63 OK 100 100 - 100 Peak 2071 from cnoeabs.peaks (1.70, 1.82, 27.88 ppm; 2.67 A): 1 out of 10 assignments used, quality = 1.00: * HG3 ARG 63 + HG2 ARG 63 OK 100 100 - 100 - 1.8=100 HG2 ARG 31 - HG2 ARG 63 OK 30 97 - 31 - 2089/3.0=4, 3.0/2073=2...(12) HD3 LYS 80 - HG2 ARG 63 lone 7 100 - 7 - HB2 LYS 26 - HG2 ARG 63 lone 4 99 - 4 - HB2 MET 76 - HG2 ARG 63 lone 4 83 - 4 - HB2 MET 42 - HG2 ARG 63 lone 3 89 - 4 - QB ALA 77 - HG2 ARG 63 lone 3 63 - 4 - HB2 LYS 37 - HG2 ARG 63 lone 2 63 - 3 - 4.0/6463=1 HD2 LYS 26 - HG2 ARG 63 lone 1 63 - 2 - HD3 LYS 26 - HG2 ARG 63 lone 1 60 - 2 - Peak 2072 from cnoeabs.peaks (3.09, 1.82, 27.88 ppm; 3.97 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 63 + HG2 ARG 63 OK 100 100 - 100 - 3.0=100 HB3 TYR 60 + HG2 ARG 63 OK 61 95 - 65 - 2081/1.8=10, 3.0/8411=7...(22) HD2 ARG 36 - HG2 ARG 63 OK 44 73 - 61 - 1.8/1173=7, 2081/1.8=7...(27) HB3 HIS 3 - HG2 ARG 63 OK 27 90 - 30 - 13/3.0=5, 2081/1.8=5...(13) Peak 2073 from cnoeabs.peaks (3.19, 1.82, 27.88 ppm; 3.90 A): 4 out of 7 assignments used, quality = 1.00: * HD3 ARG 63 + HG2 ARG 63 OK 100 100 - 100 - 3.0=100 HD2 ARG 31 + HG2 ARG 63 OK 62 100 - 63 - 3.0/2071=8, 2082/1.8=7...(30) HD3 ARG 31 + HG2 ARG 63 OK 62 100 - 63 - 3.0/2071=8, 2082/1.8=7...(30) HD3 ARG 36 + HG2 ARG 63 OK 47 81 - 58 - 1.8/1164=7, 1173=7...(27) HB2 HIS 3 - HG2 ARG 63 OK 27 96 - 28 - 9/3.0=4, 1.8/2072=4...(10) HD3 ARG 65 - HG2 ARG 63 OK 21 100 - 21 - 2082/1.8=3, 2044/3.9=1...(6) HD2 ARG 66 - HG2 ARG 63 OK 11 100 - 10 - 2044/3.9=1, 2082/1.8=1 Peak 2074 from cnoeabs.peaks (7.34, 1.82, 27.88 ppm; 5.96 A): 2 out of 3 assignments used, quality = 0.96: HE ARG 36 + HG2 ARG 63 OK 80 96 - 84 - 2083/1.8=17, 8954/3.0=16...(25) * H GLU 64 + HG2 ARG 63 OK 79 100 - 79 - 6856/4.7=25, 3.6/2041=24...(13) H GLY 58 - HG2 ARG 63 OK 21 73 - 28 - 6759/4.7=7, 2083/1.8=5...(8) Peak 2075 from cnoeabs.peaks (8.43, 1.70, 27.88 ppm; 4.50 A): 2 out of 4 assignments used, quality = 0.99: * H ARG 63 + HG3 ARG 63 OK 98 100 - 98 - 4.7=88, 6852/1.8=24...(15) H ARG 31 + HG3 ARG 63 OK 71 100 - 72 - 6372=14, 2066/1.8=14...(25) H GLU 56 - HG3 ARG 63 OK 41 100 - 41 - 2066/1.8=8, 2037/3.9=5...(16) H ASP 85 - HG3 ARG 63 lone 5 68 - 6 - Peak 2076 from cnoeabs.peaks (4.03, 1.70, 27.88 ppm; 3.75 A): 1 out of 10 assignments used, quality = 0.96: * HA ARG 63 + HG3 ARG 63 OK 96 100 - 96 - 3.9=86, 2041/1.8=19...(21) HA THR 30 - HG3 ARG 63 OK 36 99 - 37 - 3.6/6372=7, 2067/1.8=6...(14) HA ALA 61 - HG3 ARG 63 OK 25 93 - 27 - 8431/4.7=5, 2067/1.8=4...(11) HA ALA 79 - HG3 ARG 63 OK 21 99 - 21 - 2067/1.8=3, 3.0/8863=2...(11) HA ILE 33 - HG3 ARG 63 OK 17 99 - 17 - 2067/1.8=3, 996/4.0=2...(7) HA2 GLY 32 - HG3 ARG 63 OK 11 100 - 11 - 3.0/6382=2, 991/4.0=2...(4) HA PHE 74 - HG3 ARG 63 lone 9 100 - 9 - 2067/1.8=1, 914/4.7=1 HD3 PRO 11 - HG3 ARG 63 lone 7 100 - 7 - 2067/1.8=1 HA3 GLY 44 - HG3 ARG 63 lone 5 89 - 5 - HA ALA 48 - HG3 ARG 63 lone 4 95 - 5 - Peak 2077 from cnoeabs.peaks (1.98, 1.70, 27.88 ppm; 3.42 A): 2 out of 15 assignments used, quality = 1.00: * HB2 ARG 63 + HG3 ARG 63 OK 100 100 - 100 - 3.0=100 HB3 ARG 63 + HG3 ARG 63 OK 100 100 - 100 - 3.0=100 HB2 LYS 21 - HG3 ARG 63 OK 17 100 - 17 - 1.8/2079=3, 2068/1.8=2...(4) HB2 GLU 13 - HG3 ARG 63 OK 16 100 - 16 - 2068/1.8=2, 2052=2...(4) HG2 GLU 13 - HG3 ARG 63 OK 13 97 - 14 - 2068/1.8=2, 3.0/2052=1 HB2 ARG 65 - HG3 ARG 63 poor 10 65 - 15 - 3.4/2082=1, 2069/1.8=1...(5) HB ILE 19 - HG3 ARG 63 lone 5 100 - 5 - HG12 ILE 19 - HG3 ARG 63 lone 5 100 - 5 - HB2 GLU 75 - HG3 ARG 63 lone 5 99 - 5 - HG2 GLU 75 - HG3 ARG 63 lone 4 93 - 4 - HB2 GLU 14 - HG3 ARG 63 lone 4 95 - 4 - HB2 LEU 20 - HG3 ARG 63 lone 3 87 - 3 - HG3 PRO 43 - HG3 ARG 63 lone 3 76 - 4 - HB3 GLU 14 - HG3 ARG 63 lone 2 63 - 4 - HB3 HIS 4 - HG3 ARG 63 lone 1 100 - 1 - Peak 2078 from cnoeabs.peaks (1.98, 1.70, 27.88 ppm; 3.42 A): 2 out of 16 assignments used, quality = 1.00: * HB3 ARG 63 + HG3 ARG 63 OK 100 100 - 100 - 3.0=100 HB2 ARG 63 + HG3 ARG 63 OK 100 100 - 100 - 3.0=100 HB2 LYS 21 - HG3 ARG 63 OK 17 100 - 17 - 1.8/2079=3, 2068/1.8=2...(4) HB2 GLU 13 - HG3 ARG 63 OK 16 100 - 16 - 2068/1.8=2, 2052=2...(4) HG2 GLU 13 - HG3 ARG 63 OK 13 98 - 14 - 2068/1.8=2, 3.0/2052=1 HB2 ARG 65 - HG3 ARG 63 OK 10 68 - 15 - 3.4/2082=1, 2069/1.8=1...(5) HB ILE 19 - HG3 ARG 63 lone 5 100 - 5 - HG12 ILE 19 - HG3 ARG 63 lone 5 100 - 5 - HB2 GLU 75 - HG3 ARG 63 lone 5 100 - 5 - HG2 GLU 75 - HG3 ARG 63 lone 4 95 - 4 - HB2 GLU 14 - HG3 ARG 63 lone 4 93 - 4 - HG3 PRO 11 - HG3 ARG 63 lone 4 60 - 6 - HG3 PRO 43 - HG3 ARG 63 lone 3 78 - 4 - HB2 LEU 20 - HG3 ARG 63 lone 3 85 - 3 - HB3 GLU 14 - HG3 ARG 63 lone 2 60 - 4 - HB3 HIS 4 - HG3 ARG 63 lone 1 100 - 1 - Peak 2079 from cnoeabs.peaks (1.82, 1.70, 27.88 ppm; 2.70 A): 1 out of 7 assignments used, quality = 1.00: * HG2 ARG 63 + HG3 ARG 63 OK 100 100 - 100 - 1.8=100 HB2 ARG 36 - HG3 ARG 63 OK 25 95 - 26 - 2088/3.0=3, 3.6/2081=2...(15) HB3 GLU 56 - HG3 ARG 63 OK 15 83 - 18 - 2088/3.0=2, 3.9/2075=2...(5) HB3 LYS 21 - HG3 ARG 63 poor 9 73 - 12 - 1.8/2077=1, 457/3.0=1...(4) HG2 ARG 25 - HG3 ARG 63 lone 4 87 - 4 - HG3 ARG 25 - HG3 ARG 63 lone 3 81 - 4 - HG LEU 29 - HG3 ARG 63 lone 1 63 - 2 - Peak 2080 from cnoeabs.peaks (1.70, 1.70, 27.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 63 + HG3 ARG 63 OK 100 100 - 100 Peak 2081 from cnoeabs.peaks (3.09, 1.70, 27.88 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 63 + HG3 ARG 63 OK 100 100 - 100 - 3.0=100 HB3 TYR 60 + HG3 ARG 63 OK 60 95 - 64 - 2072/1.8=10, 3.0/8412=8...(22) HD2 ARG 36 - HG3 ARG 63 OK 43 73 - 59 - 2072/1.8=7, 1.8/2082=6...(27) HB3 HIS 3 - HG3 ARG 63 OK 27 90 - 29 - 13/3.0=5, 2072/1.8=4...(13) Peak 2082 from cnoeabs.peaks (3.19, 1.70, 27.88 ppm; 3.73 A): 3 out of 7 assignments used, quality = 1.00: * HD3 ARG 63 + HG3 ARG 63 OK 100 100 - 100 - 3.0=100 HD2 ARG 31 + HG3 ARG 63 OK 58 100 - 59 - 2073/1.8=6, 2091/3.0=6...(31) HD3 ARG 31 + HG3 ARG 63 OK 58 100 - 59 - 2073/1.8=6, 2091/3.0=6...(31) HD3 ARG 36 - HG3 ARG 63 OK 44 81 - 55 - 1.8/2081=6, 1173/1.8=6...(27) HB2 HIS 3 - HG3 ARG 63 OK 25 96 - 26 - 9/3.0=4, 1.8/2081=4...(9) HD3 ARG 65 - HG3 ARG 63 OK 20 100 - 20 - 2073/1.8=2, 2044/3.9=1...(6) HD2 ARG 66 - HG3 ARG 63 lone 10 100 - 10 - 2044/3.9=1, 2073/1.8=1 Peak 2083 from cnoeabs.peaks (7.34, 1.70, 27.88 ppm; 6.30 A): 2 out of 3 assignments used, quality = 0.96: HE ARG 36 + HG3 ARG 63 OK 82 96 - 85 - 2074/1.8=20, 8954/3.0=16...(23) * H GLU 64 + HG3 ARG 63 OK 80 100 - 80 - 6856/4.7=26, 3.6/2042=24...(11) H GLY 58 - HG3 ARG 63 OK 25 73 - 34 - 6759/4.7=7, 2074/1.8=5...(12) Peak 2084 from cnoeabs.peaks (8.43, 3.09, 43.54 ppm; 5.36 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 63 + HD2 ARG 63 OK 99 100 - 99 - 5.5=90, 6852/3.0=24...(18) H ARG 31 + HD2 ARG 63 OK 75 100 - 75 - 2066/3.0=14, 2075/3.0=14...(21) H GLU 56 - HD2 ARG 63 OK 38 100 - 38 - 2075/3.0=8, 2066/3.0=8...(11) H ASP 85 - HD2 ARG 63 lone 5 68 - 7 - Peak 2085 from cnoeabs.peaks (4.03, 3.09, 43.54 ppm; 5.02 A): 2 out of 10 assignments used, quality = 1.00: * HA ARG 63 + HD2 ARG 63 OK 99 100 - 99 - 5.1=94, 2041/3.0=23...(19) HA THR 30 + HD2 ARG 63 OK 51 99 - 51 - 3.6/2084=10, 3.0/8493=8...(16) HA ALA 61 - HD2 ARG 63 OK 41 93 - 44 - 3.0/6813=12, 8431/5.5=8...(11) HA ILE 33 - HD2 ARG 63 OK 31 99 - 31 - 3.0/8995=5, 996/2.9=5...(13) HA ALA 79 - HD2 ARG 63 OK 31 99 - 31 - 3.0/8995=5, ~8993=4...(12) HA2 GLY 32 - HD2 ARG 63 OK 25 100 - 25 - 3.5/8995=5, 991/2.9=4...(9) HA PHE 74 - HD2 ARG 63 OK 15 100 - 15 - 2076/3.0=2, 3.7/8488=2...(4) HD3 PRO 11 - HD2 ARG 63 OK 11 100 - 11 - 2076/3.0=1, 2067/3.0=1 HA ALA 48 - HD2 ARG 63 lone 7 95 - 7 - HA3 GLY 44 - HD2 ARG 63 lone 6 89 - 7 - Peak 2086 from cnoeabs.peaks (1.98, 3.09, 43.54 ppm; 3.60 A): 2 out of 15 assignments used, quality = 1.00: * HB2 ARG 63 + HD2 ARG 63 OK 93 100 - 93 - 3.8=88, 2095/1.8=7...(12) HB3 ARG 63 + HD2 ARG 63 OK 93 100 - 93 - 3.8=88, 2095/1.8=7...(12) HB2 LYS 21 - HD2 ARG 63 OK 13 100 - 13 - 1.8/2088=2, 2068/3.0=2...(5) HG2 GLU 13 - HD2 ARG 63 OK 11 97 - 11 - 2077/3.0=1, 2068/3.0=1 HB2 GLU 13 - HD2 ARG 63 OK 10 100 - 10 - 2077/3.0=2, 2068/3.0=2, 2053=1 HB2 ARG 65 - HD2 ARG 63 poor 9 65 - 14 - ~2164=2, 2155/1.8=1...(6) HB ILE 19 - HD2 ARG 63 lone 4 100 - 4 - HG12 ILE 19 - HD2 ARG 63 lone 4 100 - 4 - HB2 GLU 75 - HD2 ARG 63 lone 4 99 - 4 - HG2 GLU 75 - HD2 ARG 63 lone 3 93 - 3 - HB2 GLU 14 - HD2 ARG 63 lone 3 95 - 3 - HB3 HIS 4 - HD2 ARG 63 lone 3 100 - 3 - 4.0/6005=1 HB2 LEU 20 - HD2 ARG 63 lone 2 87 - 2 - HB3 GLU 14 - HD2 ARG 63 lone 2 63 - 3 - HG3 PRO 43 - HD2 ARG 63 lone 2 76 - 2 - Peak 2087 from cnoeabs.peaks (1.98, 3.09, 43.54 ppm; 3.60 A): 2 out of 16 assignments used, quality = 1.00: * HB3 ARG 63 + HD2 ARG 63 OK 93 100 - 93 - 3.8=88, 2095/1.8=7...(12) HB2 ARG 63 + HD2 ARG 63 OK 93 100 - 93 - 3.8=88, 2095/1.8=7...(12) HB2 LYS 21 - HD2 ARG 63 OK 13 100 - 13 - 1.8/2088=2, 2068/3.0=2...(5) HG2 GLU 13 - HD2 ARG 63 OK 11 98 - 11 - 2077/3.0=1, 2068/3.0=1 HB2 GLU 13 - HD2 ARG 63 OK 10 100 - 10 - 2077/3.0=2, 2068/3.0=2, 2053=1 HB2 ARG 65 - HD2 ARG 63 poor 10 68 - 15 - ~2164=2, 2155/1.8=1...(6) HB ILE 19 - HD2 ARG 63 lone 4 100 - 4 - HG12 ILE 19 - HD2 ARG 63 lone 4 100 - 4 - HB2 GLU 75 - HD2 ARG 63 lone 4 100 - 4 - HG2 GLU 75 - HD2 ARG 63 lone 3 95 - 3 - HG3 PRO 11 - HD2 ARG 63 lone 3 60 - 5 - HB2 GLU 14 - HD2 ARG 63 lone 3 93 - 3 - HB3 HIS 4 - HD2 ARG 63 lone 3 100 - 3 - 4.0/6005=1 HB2 LEU 20 - HD2 ARG 63 lone 2 85 - 2 - HG3 PRO 43 - HD2 ARG 63 lone 2 78 - 2 - HB3 GLU 14 - HD2 ARG 63 lone 2 60 - 3 - Peak 2088 from cnoeabs.peaks (1.82, 3.09, 43.54 ppm; 3.56 A): 1 out of 7 assignments used, quality = 1.00: * HG2 ARG 63 + HD2 ARG 63 OK 100 100 - 100 - 3.0=100 HB2 ARG 36 - HD2 ARG 63 OK 41 95 - 44 - 2079/3.0=6, 1132=5...(20) HB3 GLU 56 - HD2 ARG 63 OK 21 83 - 25 - 2079/3.0=3, 2097/1.8=2...(9) HB3 LYS 21 - HD2 ARG 63 OK 13 73 - 17 - 2079/3.0=2, 1.8/2086=2...(9) HG2 ARG 25 - HD2 ARG 63 lone 7 87 - 8 - 4.8/8488=1 HG3 ARG 25 - HD2 ARG 63 lone 6 81 - 8 - 4.8/8488=1 HG LEU 29 - HD2 ARG 63 lone 2 63 - 3 - Peak 2089 from cnoeabs.peaks (1.70, 3.09, 43.54 ppm; 3.53 A): 2 out of 10 assignments used, quality = 1.00: * HG3 ARG 63 + HD2 ARG 63 OK 100 100 - 100 - 3.0=100 HG2 ARG 31 + HD2 ARG 63 OK 49 97 - 51 - 2071/3.0=7, 959/1.8=5...(18) HD3 LYS 80 - HD2 ARG 63 OK 11 100 - 11 - 2071/3.0=2, 6853/5.5=1 HB2 MET 76 - HD2 ARG 63 lone 6 83 - 8 - HB2 LYS 26 - HD2 ARG 63 lone 5 99 - 5 - HB2 MET 42 - HD2 ARG 63 lone 5 89 - 6 - QB ALA 77 - HD2 ARG 63 lone 5 63 - 8 - HB2 LYS 37 - HD2 ARG 63 lone 3 63 - 5 - 4.0/8488=2 HD2 LYS 26 - HD2 ARG 63 lone 2 63 - 2 - HD3 LYS 26 - HD2 ARG 63 lone 1 60 - 2 - Peak 2090 from cnoeabs.peaks (3.09, 3.09, 43.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 63 + HD2 ARG 63 OK 100 100 - 100 Peak 2091 from cnoeabs.peaks (3.19, 3.09, 43.54 ppm; 2.40 A): 1 out of 7 assignments used, quality = 1.00: * HD3 ARG 63 + HD2 ARG 63 OK 100 100 - 100 - 1.8=100 HD2 ARG 31 - HD2 ARG 63 OK 28 100 - 28 - 2099=6, 1.8/2099=3...(9) HD3 ARG 31 - HD2 ARG 63 OK 28 100 - 28 - 2099=5, 1.8/2099=3...(9) HD3 ARG 36 - HD2 ARG 63 OK 18 81 - 23 - 1177=4, 2.9/8954=2...(10) HB2 HIS 3 - HD2 ARG 63 OK 14 96 - 15 - 9=5, ~13=2, 3.0/4=2 HD3 ARG 65 - HD2 ARG 63 lone 6 100 - 6 - HD2 ARG 66 - HD2 ARG 63 lone 3 100 - 3 - Peak 2093 from cnoeabs.peaks (8.43, 3.19, 43.54 ppm; 5.47 A): 6 out of 12 assignments used, quality = 1.00: * H ARG 63 + HD3 ARG 63 OK 99 100 - 99 - 5.5=96, 6852/3.0=24...(15) H ARG 31 + HD2 ARG 31 OK 76 79 - 96 - 6.0=74, 952/3.0=24...(20) H ARG 31 + HD3 ARG 31 OK 75 78 - 96 - 6.0=74, 952/3.0=24...(20) H ARG 31 + HD3 ARG 63 OK 75 100 - 75 - 2084/1.8=15, 2066/3.0=14...(19) H ARG 63 + HD2 ARG 31 OK 55 80 - 69 - 952/3.0=14, 6846/3.0=8...(21) H ARG 63 + HD3 ARG 31 OK 54 79 - 69 - 952/3.0=14, 6846/3.0=8...(21) H GLU 56 - HD3 ARG 63 OK 38 100 - 38 - 2075/3.0=8, 2066/3.0=8...(9) H GLU 56 - HD2 ARG 31 OK 12 80 - 15 - 952/3.0=3, 961/3.0=2...(5) H GLU 56 - HD3 ARG 31 OK 12 79 - 15 - 952/3.0=3, 961/3.0=2...(5) H ASP 85 - HD3 ARG 63 lone 6 68 - 8 - 2084/1.8=1 H ASP 85 - HD2 ARG 31 poor 5 47 - 10 - 952/3.0=1, 7224/3.5=1...(4) H ASP 85 - HD3 ARG 31 poor 5 47 - 10 - 952/3.0=1, 7224/3.5=1...(4) Peak 2094 from cnoeabs.peaks (4.03, 3.19, 43.54 ppm; 4.39 A): 3 out of 30 assignments used, quality = 0.98: * HA ARG 63 + HD3 ARG 63 OK 92 100 - 92 - 5.1=63, 2041/3.0=19...(16) HA ARG 63 + HD2 ARG 31 OK 48 80 - 61 - 2042/3.0=8, 3.9/2082=6...(28) HA ARG 63 + HD3 ARG 31 OK 48 79 - 61 - 2042/3.0=8, 3.9/2082=6...(28) HA THR 30 - HD3 ARG 63 OK 40 99 - 41 - 2076/3.0=6, 2067/3.0=6...(14) HA ALA 61 - HD3 ARG 63 OK 32 93 - 34 - ~6813=7, 8431/5.5=6...(10) HA THR 30 - HD2 ARG 31 OK 28 78 - 36 - 914/6.0=9, ~8656=4...(14) HA THR 30 - HD3 ARG 31 OK 27 77 - 36 - 914/6.0=9, 3.2/8656=5...(14) HA ALA 79 - HD3 ARG 63 OK 26 99 - 26 - 2076/3.0=3, 2611/2.9=3...(12) HA ILE 33 - HD3 ARG 63 OK 26 99 - 26 - 996/2.9=4, 2085/1.8=3...(10) HA2 GLY 32 - HD3 ARG 63 OK 20 100 - 20 - 991/2.9=3, 2085/1.8=2...(8) HA ALA 61 - HD2 ARG 31 OK 17 69 - 25 - 8431/6.0=3, 8443/3.5=3...(7) HA ALA 61 - HD3 ARG 31 OK 17 69 - 25 - 8431/6.0=3, 8443/3.5=3...(7) HA2 GLY 32 - HD2 ARG 31 OK 16 79 - 20 - ~960=5, ~6382=4, ~969=3...(6) HA2 GLY 32 - HD3 ARG 31 OK 16 78 - 20 - ~960=5, ~6382=4, ~969=3...(6) HA PHE 74 - HD3 ARG 63 OK 11 100 - 10 - 2076/3.0=2, 2067/3.0=1...(5) HD3 PRO 11 - HD3 ARG 63 lone 9 100 - 9 - 2076/3.0=1, 2067/3.0=1 HD3 PRO 11 - HD2 ARG 31 lone 8 79 - 10 - 28/3.5=2, 28/3.5=2 HD3 PRO 11 - HD3 ARG 31 lone 8 78 - 10 - 28/3.5=2, 28/3.5=2 HA ALA 48 - HD3 ARG 63 lone 6 95 - 6 - HA PHE 74 - HD2 ARG 31 lone 5 80 - 7 - 914/6.0=1 HA PHE 74 - HD3 ARG 31 lone 5 79 - 7 - 914/6.0=1 HA ALA 79 - HD2 ARG 31 lone 5 78 - 6 - HA ALA 79 - HD3 ARG 31 lone 5 77 - 6 - HA ILE 33 - HD2 ARG 31 lone 5 78 - 6 - 6366/6.0=1 HA ILE 33 - HD3 ARG 31 lone 5 77 - 6 - 6366/6.0=1 HA3 GLY 44 - HD3 ARG 63 lone 5 89 - 5 - HA ALA 48 - HD2 ARG 31 lone 3 71 - 4 - HA ALA 48 - HD3 ARG 31 lone 3 70 - 4 - HA3 GLY 44 - HD2 ARG 31 lone 2 65 - 3 - HA3 GLY 44 - HD3 ARG 31 lone 2 64 - 3 - Peak 2095 from cnoeabs.peaks (1.98, 3.19, 43.54 ppm; 3.45 A): 2 out of 45 assignments used, quality = 0.98: * HB2 ARG 63 + HD3 ARG 63 OK 88 100 - 88 - 3.8=77, 2086/1.8=12...(12) HB3 ARG 63 + HD3 ARG 63 OK 88 100 - 88 - 3.8=77, 2086/1.8=12...(12) HB2 ARG 63 - HD2 ARG 31 OK 35 80 - 44 - 3.0/2082=5, 3.0/2073=4...(27) HB3 ARG 63 - HD2 ARG 31 OK 35 80 - 44 - 3.0/2082=5, 3.0/2073=4...(27) HB2 ARG 63 - HD3 ARG 31 OK 34 79 - 44 - 3.0/2082=4, 3.0/2073=4...(27) HB3 ARG 63 - HD3 ARG 31 OK 34 79 - 44 - 3.0/2082=4, 3.0/2073=4...(27) HB2 LYS 21 - HD2 ARG 31 OK 18 79 - 22 - 446/3.5=3, 446/3.5=3...(6) HB2 LYS 21 - HD3 ARG 31 OK 17 78 - 22 - 446/3.5=3, 446/3.5=3...(6) HB2 ARG 65 - HD2 ARG 31 OK 12 45 - 27 - 1.8/2164=3, 3.0/2146=3...(11) HB2 ARG 65 - HD3 ARG 31 OK 12 45 - 27 - 1.8/2164=3, 3.0/2146=3...(11) HB2 LYS 21 - HD3 ARG 63 OK 12 100 - 12 - 2086/1.8=2, 2068/3.0=2...(6) HB2 ARG 65 - HD3 ARG 63 OK 11 65 - 17 - 1.8/2164=2, 4.0/6889=2...(6) HG2 GLU 13 - HD3 ARG 63 OK 11 97 - 11 - 2086/1.8=1, 2077/3.0=1 HB2 GLU 13 - HD3 ARG 63 lone 10 100 - 10 - 2077/3.0=2, 2068/3.0=2 HB ILE 19 - HD3 ARG 63 lone 4 100 - 4 - HG12 ILE 19 - HD3 ARG 63 lone 4 100 - 4 - HB2 GLU 75 - HD3 ARG 63 lone 4 99 - 4 - HG2 GLU 75 - HD3 ARG 63 lone 3 93 - 3 - HB2 GLU 14 - HD3 ARG 63 lone 3 95 - 3 - HB3 HIS 4 - HD3 ARG 63 lone 3 100 - 3 - 4.0/6004=1 HB3 GLU 14 - HD3 ARG 63 lone 2 63 - 3 - HB2 LEU 20 - HD3 ARG 63 lone 2 87 - 2 - HB ILE 19 - HD2 ARG 31 lone 2 79 - 2 - HB ILE 19 - HD3 ARG 31 lone 2 78 - 2 - HB2 GLU 13 - HD2 ARG 31 lone 1 80 - 2 - HG3 PRO 43 - HD3 ARG 63 lone 1 76 - 2 - HB2 GLU 13 - HD3 ARG 31 lone 1 79 - 2 - HG12 ILE 19 - HD2 ARG 31 lone 1 79 - 2 - HG12 ILE 19 - HD3 ARG 31 lone 1 78 - 2 - HB2 LEU 20 - HD2 ARG 31 lone 1 63 - 2 - HB2 LEU 20 - HD3 ARG 31 lone 1 62 - 2 - HG2 GLU 13 - HD2 ARG 31 lone 1 74 - 2 - HG2 GLU 13 - HD3 ARG 31 lone 1 74 - 2 - HB3 HIS 4 - HD3 ARG 31 lone 1 79 - 1 - HB3 HIS 4 - HD2 ARG 31 lone 1 80 - 1 - HB2 GLU 75 - HD2 ARG 31 lone 1 78 - 1 - HB2 GLU 75 - HD3 ARG 31 lone 1 77 - 1 - HB2 GLU 14 - HD2 ARG 31 lone 1 71 - 1 - HB2 GLU 14 - HD3 ARG 31 lone 1 70 - 1 - HG2 GLU 75 - HD2 ARG 31 lone 1 69 - 1 - HG3 PRO 43 - HD2 ARG 31 lone 1 53 - 1 - HG2 GLU 75 - HD3 ARG 31 lone 0 69 - 1 - HG3 PRO 43 - HD3 ARG 31 lone 1 53 - 1 - HB3 GLU 14 - HD2 ARG 31 lone 0 43 - 1 - HB3 GLU 14 - HD3 ARG 31 lone 0 42 - 1 - Peak 2096 from cnoeabs.peaks (1.98, 3.19, 43.54 ppm; 3.45 A): 2 out of 48 assignments used, quality = 0.98: * HB3 ARG 63 + HD3 ARG 63 OK 88 100 - 88 - 3.8=77, 2086/1.8=12...(12) HB2 ARG 63 + HD3 ARG 63 OK 88 100 - 88 - 3.8=77, 2086/1.8=12...(12) HB3 ARG 63 - HD2 ARG 31 OK 35 80 - 44 - 3.0/2082=5, 3.0/2073=4...(27) HB2 ARG 63 - HD2 ARG 31 OK 35 80 - 44 - 3.0/2082=5, 3.0/2073=4...(27) HB3 ARG 63 - HD3 ARG 31 OK 34 79 - 44 - 3.0/2082=4, 3.0/2073=4...(27) HB2 ARG 63 - HD3 ARG 31 OK 34 79 - 44 - 3.0/2082=4, 3.0/2073=4...(27) HB2 LYS 21 - HD2 ARG 31 OK 18 79 - 22 - 446/3.5=3, 446/3.5=3...(6) HB2 LYS 21 - HD3 ARG 31 OK 17 78 - 22 - 446/3.5=3, 446/3.5=3...(6) HB2 ARG 65 - HD2 ARG 31 OK 13 47 - 27 - 1.8/2164=3, 3.0/2146=3...(11) HB2 ARG 65 - HD3 ARG 31 OK 13 47 - 27 - 1.8/2164=3, 3.0/2146=3...(11) HB2 LYS 21 - HD3 ARG 63 OK 12 100 - 12 - 2086/1.8=2, 2068/3.0=2...(6) HB2 ARG 65 - HD3 ARG 63 OK 12 68 - 17 - 1.8/2164=2, 4.0/6889=2...(6) HG2 GLU 13 - HD3 ARG 63 OK 11 98 - 11 - 2086/1.8=1, 2077/3.0=1 HB2 GLU 13 - HD3 ARG 63 lone 10 100 - 10 - 2077/3.0=2, 2068/3.0=2 HB ILE 19 - HD3 ARG 63 lone 4 100 - 4 - HG12 ILE 19 - HD3 ARG 63 lone 4 100 - 4 - HB2 GLU 75 - HD3 ARG 63 lone 4 100 - 4 - HG2 GLU 75 - HD3 ARG 63 lone 3 95 - 3 - HB2 GLU 14 - HD3 ARG 63 lone 3 93 - 3 - HB3 HIS 4 - HD3 ARG 63 lone 3 100 - 3 - 4.0/6004=1 HG3 PRO 11 - HD3 ARG 63 lone 3 60 - 4 - HG3 PRO 11 - HD2 ARG 31 lone 2 41 - 5 - HG3 PRO 11 - HD3 ARG 31 lone 2 40 - 5 - HB2 LEU 20 - HD3 ARG 63 lone 2 85 - 2 - HB3 GLU 14 - HD3 ARG 63 lone 2 60 - 3 - HB ILE 19 - HD2 ARG 31 lone 2 79 - 2 - HB ILE 19 - HD3 ARG 31 lone 2 78 - 2 - HG3 PRO 43 - HD3 ARG 63 lone 1 78 - 2 - HB2 GLU 13 - HD2 ARG 31 lone 1 80 - 2 - HB2 GLU 13 - HD3 ARG 31 lone 1 79 - 2 - HG12 ILE 19 - HD2 ARG 31 lone 1 78 - 2 - HG12 ILE 19 - HD3 ARG 31 lone 1 78 - 2 - HB2 LEU 20 - HD2 ARG 31 lone 1 61 - 2 - HB2 LEU 20 - HD3 ARG 31 lone 1 60 - 2 - HG2 GLU 13 - HD2 ARG 31 lone 1 75 - 2 - HG2 GLU 13 - HD3 ARG 31 lone 1 75 - 2 - HB3 HIS 4 - HD3 ARG 31 lone 1 79 - 1 - HB3 HIS 4 - HD2 ARG 31 lone 1 80 - 1 - HB2 GLU 75 - HD2 ARG 31 lone 1 78 - 1 - HB2 GLU 75 - HD3 ARG 31 lone 1 78 - 1 - HB2 GLU 14 - HD2 ARG 31 lone 1 69 - 1 - HB2 GLU 14 - HD3 ARG 31 lone 1 69 - 1 - HG3 PRO 43 - HD2 ARG 31 lone 1 55 - 1 - HG2 GLU 75 - HD2 ARG 31 lone 1 71 - 1 - HG3 PRO 43 - HD3 ARG 31 lone 1 55 - 1 - HG2 GLU 75 - HD3 ARG 31 lone 1 70 - 1 - HB3 GLU 14 - HD2 ARG 31 lone 0 41 - 1 - HB3 GLU 14 - HD3 ARG 31 lone 0 40 - 1 - Peak 2097 from cnoeabs.peaks (1.82, 3.19, 43.54 ppm; 3.25 A): 1 out of 21 assignments used, quality = 1.00: * HG2 ARG 63 + HD3 ARG 63 OK 100 100 - 100 - 3.0=100 HG2 ARG 63 - HD2 ARG 31 OK 39 80 - 49 - 2071/3.0=6, 2073=5...(22) HG2 ARG 63 - HD3 ARG 31 OK 39 79 - 49 - 2071/3.0=6, 2073=5...(23) HB2 ARG 36 - HD3 ARG 63 OK 33 95 - 35 - 2088/1.8=7, 2079/3.0=5...(20) HB3 GLU 56 - HD3 ARG 63 OK 16 83 - 20 - 2088/1.8=3, 2079/3.0=3...(5) HB3 LYS 21 - HD3 ARG 63 OK 11 73 - 15 - 2088/1.8=2, 2079/3.0=2...(5) HB3 LYS 21 - HD2 ARG 31 poor 6 51 - 13 - 1.8/2095=1, ~8552=1 HB3 LYS 21 - HD3 ARG 31 poor 6 51 - 13 - 1.8/2095=1, ~8552=1 HG2 ARG 25 - HD3 ARG 63 lone 6 87 - 7 - 2088/1.8=1 HG3 ARG 25 - HD3 ARG 63 lone 6 81 - 7 - 2088/1.8=1 HB2 ARG 36 - HD2 ARG 31 lone 4 71 - 6 - HB2 ARG 36 - HD3 ARG 31 lone 4 70 - 6 - HB3 GLU 56 - HD2 ARG 31 lone 2 59 - 3 - HB3 GLU 56 - HD3 ARG 31 lone 2 59 - 3 - HG2 ARG 25 - HD2 ARG 31 lone 2 63 - 2 - HG2 ARG 25 - HD3 ARG 31 lone 2 62 - 2 - HG LEU 29 - HD3 ARG 63 lone 2 63 - 2 - HG3 ARG 25 - HD2 ARG 31 lone 1 57 - 2 - HG3 ARG 25 - HD3 ARG 31 lone 1 57 - 2 - HG LEU 29 - HD2 ARG 31 lone 0 43 - 1 - HG LEU 29 - HD3 ARG 31 lone 0 42 - 1 - Peak 2098 from cnoeabs.peaks (1.70, 3.19, 43.54 ppm; 3.17 A): 3 out of 30 assignments used, quality = 1.00: * HG3 ARG 63 + HD3 ARG 63 OK 100 100 - 100 - 3.0=100 HG2 ARG 31 + HD2 ARG 31 OK 73 73 - 100 - 3.0=100 HG2 ARG 31 + HD3 ARG 31 OK 72 72 - 100 - 3.0=100 HG2 ARG 31 - HD3 ARG 63 OK 39 97 - 40 - 2089/1.8=8, 958=6...(20) HG3 ARG 63 - HD2 ARG 31 OK 38 80 - 48 - 2082=6, 2082/1.8=5...(22) HG3 ARG 63 - HD3 ARG 31 OK 37 79 - 48 - 2082=6, 2082/1.8=5...(22) HB2 MET 76 - HD2 ARG 31 OK 11 59 - 19 - 965/3.0=3, 2537/3.5=2...(7) HB2 MET 76 - HD3 ARG 31 OK 11 59 - 19 - 965/3.0=3, 2537/3.5=2...(7) HD3 LYS 80 - HD3 ARG 63 lone 9 100 - 9 - 2089/1.8=2, 2071/3.0=1 HD3 LYS 80 - HD2 ARG 31 lone 6 79 - 7 - HD3 LYS 80 - HD3 ARG 31 lone 6 78 - 7 - HB2 MET 76 - HD3 ARG 63 lone 5 83 - 6 - 2089/1.8=1 HB2 LYS 26 - HD3 ARG 63 lone 4 99 - 4 - HB2 MET 42 - HD3 ARG 63 lone 4 89 - 4 - QB ALA 77 - HD3 ARG 63 lone 3 63 - 5 - HB2 LYS 37 - HD3 ARG 63 lone 2 63 - 3 - 4.0/8489=1 HB2 MET 42 - HD2 ARG 31 lone 2 65 - 3 - HB2 MET 42 - HD3 ARG 31 lone 2 64 - 3 - QB ALA 77 - HD3 ARG 31 lone 1 42 - 3 - QB ALA 77 - HD2 ARG 31 lone 1 43 - 3 - HB2 LYS 26 - HD2 ARG 31 lone 1 77 - 2 - HB2 LYS 26 - HD3 ARG 31 lone 1 76 - 2 - HD2 LYS 26 - HD3 ARG 63 lone 1 63 - 2 - HD3 LYS 26 - HD3 ARG 63 lone 1 60 - 2 - HB2 LYS 37 - HD2 ARG 31 lone 1 43 - 1 - HB2 LYS 37 - HD3 ARG 31 lone 0 42 - 1 - HD2 LYS 26 - HD2 ARG 31 lone 0 43 - 1 - HD2 LYS 26 - HD3 ARG 31 lone 0 42 - 1 - HD3 LYS 26 - HD2 ARG 31 lone 0 41 - 1 - HD3 LYS 26 - HD3 ARG 31 lone 0 40 - 1 - Peak 2099 from cnoeabs.peaks (3.09, 3.19, 43.54 ppm; 2.40 A): 1 out of 12 assignments used, quality = 1.00: * HD2 ARG 63 + HD3 ARG 63 OK 100 100 - 100 - 1.8=100 HD2 ARG 63 - HD2 ARG 31 OK 23 80 - 30 - 2091=7, 2091/1.8=4...(9) HD2 ARG 63 - HD3 ARG 31 OK 23 79 - 30 - 2091=7, 2091/1.8=4...(9) HB3 TYR 60 - HD3 ARG 63 OK 23 95 - 24 - 2081/3.0=3, 2072/3.0=2...(11) HD2 ARG 36 - HD3 ARG 63 OK 16 73 - 22 - 1169=3, ~1177=2...(8) HB3 HIS 3 - HD3 ARG 63 OK 15 90 - 16 - 13=5, 3.0/3=2, ~9=1...(6) HB3 HIS 3 - HD3 ARG 31 lone 2 66 - 3 - HB3 HIS 3 - HD2 ARG 31 lone 2 66 - 3 - HB3 TYR 60 - HD2 ARG 31 lone 2 71 - 2 - HB3 TYR 60 - HD3 ARG 31 lone 2 70 - 2 - HD2 ARG 36 - HD2 ARG 31 lone 2 51 - 3 - HD2 ARG 36 - HD3 ARG 31 lone 1 51 - 3 - Peak 2100 from cnoeabs.peaks (3.19, 3.19, 43.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 ARG 63 + HD3 ARG 63 OK 100 100 - 100 HD2 ARG 31 + HD2 ARG 31 OK 79 79 - 100 HD3 ARG 31 + HD3 ARG 31 OK 78 78 - 100 Peak 2102 from cnoeabs.peaks (7.34, 4.33, 55.59 ppm; 3.60 A): 1 out of 9 assignments used, quality = 1.00: * H GLU 64 + HA GLU 64 OK 100 100 - 100 - 3.0=100 HE ARG 36 - HA GLU 64 OK 33 96 - 35 - 6877/3.6=8, 2118/3.0=6...(10) H GLU 64 - HA MET 27 OK 25 62 - 40 - 6870=9, 4.0/2111=5...(15) H GLY 58 - HA GLU 64 OK 12 73 - 16 - 6877/3.6=2, 2118/3.0=2...(8) H GLU 64 - HA LYS 84 OK 11 40 - 28 - 8508/3.0=5, 6870=4...(12) H GLY 58 - HA MET 27 poor 9 39 - 22 - 7563/5.4=6, 6766/2.9=5...(7) HE ARG 36 - HA MET 27 lone 2 56 - 4 - HE ARG 36 - HA LYS 84 lone 1 35 - 3 - H GLY 58 - HA LYS 84 lone 1 24 - 3 - Peak 2103 from cnoeabs.peaks (4.33, 4.33, 55.59 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * HA GLU 64 + HA GLU 64 OK 100 100 - 100 HA MET 27 + HA MET 27 OK 62 62 - 100 HA LYS 84 - HA LYS 84 OK 20 20 - 100 Peak 2104 from cnoeabs.peaks (2.39, 4.33, 55.59 ppm; 3.30 A): 1 out of 12 assignments used, quality = 1.00: * HB2 GLU 64 + HA GLU 64 OK 100 100 - 100 - 3.0=100 HB2 GLU 64 - HA MET 27 OK 26 62 - 42 - 2111=8, 1.8/2119=6...(13) HG3 GLU 72 - HA GLU 64 OK 25 97 - 26 - 2120/3.0=5, 6871/3.0=3...(10) HG2 GLN 83 - HA GLU 64 OK 10 97 - 10 - 2120/3.0=2, 6871/3.0=2...(5) HB2 GLU 64 - HA LYS 84 OK 10 40 - 25 - 2111=3, 1.8/2119=3...(10) HG3 GLN 83 - HA GLU 64 poor 10 96 - 10 - 2120/3.0=2, 6871/3.0=2...(5) HG2 GLN 83 - HA LYS 84 poor 5 36 - 15 - 7207/3.0=4, ~7207=3...(5) HG3 GLN 83 - HA LYS 84 poor 5 35 - 15 - 7207/3.0=4, ~7207=3...(5) HG3 GLU 72 - HA MET 27 lone 3 58 - 5 - HG2 GLN 83 - HA MET 27 lone 2 57 - 3 - HG3 GLN 83 - HA MET 27 lone 2 56 - 3 - HG3 GLU 72 - HA LYS 84 lone 1 36 - 4 - Peak 2105 from cnoeabs.peaks (1.86, 4.33, 55.59 ppm; 3.50 A): 1 out of 30 assignments used, quality = 1.00: * HB3 GLU 64 + HA GLU 64 OK 100 100 - 100 - 3.0=100 HB3 ARG 66 - HA GLU 64 OK 33 97 - 35 - 2113/3.0=5, 6872/3.0=4...(15) HB3 LYS 84 - HA LYS 84 OK 31 31 - 100 - 3.0=100 HB3 GLU 64 - HA MET 27 OK 29 62 - 47 - 2119=9, 1.8/2111=8...(15) HG LEU 29 - HA MET 27 OK 23 58 - 41 - 2.1/7625=9, ~7610=7...(10) HB2 LEU 29 - HA MET 27 OK 23 59 - 39 - 3.1/7625=7, ~7610=5...(12) HB3 GLU 72 - HA GLU 64 OK 22 83 - 27 - 2419/3.0=5, 3.0/2104=4...(14) HB2 LEU 29 - HA GLU 64 OK 19 99 - 19 - 3.1/7625=2, 2113/3.0=2...(7) HB3 LYS 84 - HA GLU 64 OK 18 89 - 20 - 6872/3.0=3, 2113/3.0=2...(9) HG LEU 29 - HA GLU 64 OK 18 97 - 18 - 2.1/7625=3, 2113/3.0=2...(7) HB3 GLU 56 - HA GLU 64 OK 17 87 - 19 - 6872/3.0=3, ~8299=2...(9) HB3 ARG 66 - HA LYS 84 OK 14 36 - 39 - 2867=4, 2220/3.0=4...(20) HB3 GLU 64 - HA LYS 84 OK 12 40 - 31 - 2119=4, 8507/3.0=3...(12) HB2 ARG 36 - HA GLU 64 OK 11 71 - 15 - 4.8/2102=3, 6880/3.6=3...(6) HB3 GLU 56 - HA MET 27 lone 4 48 - 9 - ~1838=2 HB2 LEU 29 - HA LYS 84 poor 4 37 - 10 - 3.1/7625=1, 877/3.0=1 HG LEU 29 - HA LYS 84 poor 4 36 - 10 - 2.1/7625=2, 2.1/7623=2 HB3 LYS 84 - HA MET 27 lone 3 49 - 6 - HB3 GLU 72 - HA MET 27 lone 3 45 - 7 - HB2 GLN 71 - HA GLU 64 lone 2 73 - 3 - HB3 ARG 66 - HA MET 27 lone 2 57 - 3 - HB2 HIS 4 - HA GLU 64 lone 2 93 - 2 - HB3 GLU 72 - HA LYS 84 lone 2 28 - 6 - HB2 GLN 71 - HA LYS 84 lone 1 24 - 5 - HB3 GLU 56 - HA LYS 84 lone 1 30 - 4 - HB2 ARG 36 - HA MET 27 lone 1 37 - 2 - HB2 ARG 36 - HA LYS 84 lone 0 22 - 2 - HB2 HIS 4 - HA MET 27 lone 0 53 - 1 - HB2 GLN 71 - HA MET 27 lone 0 39 - 1 - HB2 HIS 4 - HA LYS 84 lone 0 33 - 1 - Peak 2106 from cnoeabs.peaks (2.28, 4.33, 55.59 ppm; 3.30 A): 4 out of 15 assignments used, quality = 0.88: * HG2 GLU 64 + HA GLU 64 OK 78 100 - 78 - 4.1=53, 1.8/2133=16...(10) HG2 GLU 64 + HA MET 27 OK 23 62 - 37 - 2126=11, 1.8/2133=6...(14) HB3 MET 42 + HA GLU 64 OK 15 100 - 15 - 2122/3.0=3, 2114/3.0=3...(8) HG2 MET 42 + HA GLU 64 OK 15 99 - 15 - 2114/3.0=3, 2122/3.0=3...(8) HG2 GLU 64 - HA LYS 84 poor 9 40 - 23 - 2126=4, 1.8/2133=3...(10) HG2 GLU 56 - HA GLU 64 poor 9 65 - 13 - 6873/3.0=2, 2122/3.0=2...(5) HG3 GLU 49 - HA GLU 64 lone 6 97 - 6 - 2114/3.0=1, 2122/3.0=1 HG2 GLU 56 - HA MET 27 lone 2 34 - 5 - HG3 GLU 49 - HA LYS 84 lone 2 36 - 4 - 1618/3.0=1 HB3 MET 42 - HA LYS 84 lone 2 39 - 4 - HB3 MET 42 - HA MET 27 lone 1 61 - 2 - HG2 MET 42 - HA MET 27 lone 1 59 - 2 - HG2 MET 42 - HA LYS 84 lone 1 37 - 3 - HG3 GLU 49 - HA MET 27 lone 1 58 - 1 - HG2 GLU 56 - HA LYS 84 lone 1 20 - 3 - Peak 2107 from cnoeabs.peaks (2.52, 4.33, 55.59 ppm; 3.22 A): 5 out of 15 assignments used, quality = 0.96: * HG3 GLU 64 + HA GLU 64 OK 77 100 - 77 - 4.1=50, 1.8/2126=17...(10) HG2 MET 27 + HA MET 27 OK 38 49 - 76 - 4.1=49, 4.9/6314=8...(19) HG2 MET 27 + HA GLU 64 OK 36 89 - 41 - 2123/3.0=5, 2115/3.0=5...(17) HG3 MET 27 + HA MET 27 OK 35 46 - 76 - 4.1=49, 4.9/6314=8...(19) HG3 MET 27 + HA GLU 64 OK 34 85 - 41 - 2.8/810=4, 2.8/802=4...(17) HG3 GLU 64 - HA MET 27 OK 20 62 - 32 - 1.8/2126=8, 2133=7...(10) HG2 MET 59 - HA MET 27 OK 16 56 - 28 - 6308/2.9=4, ~1932=3...(13) HG3 MET 76 - HA GLU 64 lone 9 93 - 9 - 2123/3.0=1, 6874/3.0=1 HG3 GLU 64 - HA LYS 84 poor 8 40 - 21 - 2133=3, 1.8/2126=3...(10) HG2 MET 59 - HA GLU 64 lone 8 96 - 8 - 6874/3.0=2, 6882/3.6=1...(4) HG3 MET 76 - HA MET 27 poor 5 53 - 10 - 813/3.0=2, 805/3.0=1...(4) HG2 MET 27 - HA LYS 84 lone 2 31 - 5 - HG3 MET 27 - HA LYS 84 lone 1 29 - 5 - HG2 MET 59 - HA LYS 84 lone 1 35 - 3 - HG3 MET 76 - HA LYS 84 lone 1 33 - 2 - Peak 2108 from cnoeabs.peaks (8.10, 4.33, 55.59 ppm; 3.99 A): 1 out of 12 assignments used, quality = 1.00: * H ARG 65 + HA GLU 64 OK 100 100 - 100 - 3.6=100 H ARG 65 - HA MET 27 OK 18 62 - 29 - 6878=7, 4.4/2111=5...(6) H ASP 18 - HA GLU 64 OK 14 71 - 19 - 6875/3.0=3, 2124/3.0=3...(10) H GLU 14 - HA GLU 64 OK 13 96 - 13 - 6875/3.0=5, 2124/3.0=3...(4) H ARG 65 - HA LYS 84 OK 10 40 - 26 - 6890/3.0=6, 6878=5...(9) H ASP 18 - HA LYS 84 poor 4 22 - 17 - 6131=2, ~7352=2...(9) H ALA 39 - HA GLU 64 lone 3 63 - 4 - H ASP 18 - HA MET 27 lone 3 37 - 7 - 6131=1, 6295/2.9=1 H GLU 14 - HA MET 27 lone 2 56 - 4 - H ALA 39 - HA MET 27 lone 2 32 - 5 - H ALA 39 - HA LYS 84 lone 1 19 - 5 - H GLU 14 - HA LYS 84 lone 1 35 - 2 - Peak 2109 from cnoeabs.peaks (4.01, 2.39, 29.77 ppm; 5.13 A): 5 out of 10 assignments used, quality = 0.95: * HA ALA 61 + HB2 GLU 64 OK 77 100 - 77 - 1979=39, 2117/1.8=17...(12) HA ARG 63 + HB2 GLU 64 OK 60 93 - 65 - 3.6/6871=31, 8487/4.4=19...(11) HA THR 30 + HB2 GLU 64 OK 18 83 - 22 - 6863/4.0=4, 8529/4.4=4...(9) HA3 GLY 44 + HB2 GLU 64 OK 17 100 - 16 - 3.6/8996=5, 2117/1.8=3...(4) HD3 PRO 11 + HB2 GLU 64 OK 12 89 - 13 - 2117/1.8=2, 8529/4.4=2...(5) HA PHE 74 - HB2 GLU 64 poor 10 92 - 10 - 2117/1.8=2, 6863/4.0=1...(4) HA ALA 48 - HB2 GLU 64 poor 7 65 - 11 - 3.6/7010=2, 2117/1.8=1...(4) HA2 GLY 32 - HB2 GLU 64 lone 7 97 - 7 - 2117/1.8=1, 8501/3.0=1 HA ALA 79 - HB2 GLU 64 lone 6 83 - 7 - 6863/4.0=1, 2117/1.8=1 HA ILE 33 - HB2 GLU 64 lone 5 83 - 6 - 2117/1.8=1, 6863/4.0=1 Peak 2110 from cnoeabs.peaks (7.34, 2.39, 29.77 ppm; 3.92 A): 1 out of 3 assignments used, quality = 0.98: * H GLU 64 + HB2 GLU 64 OK 98 100 - 98 - 4.0=91, 2118/1.8=29...(14) HE ARG 36 - HB2 GLU 64 OK 36 96 - 37 - 2118/1.8=10, 6877/4.4=7...(10) H GLY 58 - HB2 GLU 64 OK 11 73 - 15 - 2118/1.8=3, 2132/3.0=2...(6) Peak 2111 from cnoeabs.peaks (4.33, 2.39, 29.77 ppm; 3.84 A): 2 out of 6 assignments used, quality = 1.00: * HA GLU 64 + HB2 GLU 64 OK 100 100 - 100 - 3.0=100 HA MET 27 + HB2 GLU 64 OK 51 100 - 51 - 2119/1.8=9, 2126/3.0=8...(21) HA LYS 84 - HB2 GLU 64 OK 21 65 - 32 - 3.0/7207=4, 2119/1.8=4...(11) HA ASP 18 - HB2 GLU 64 OK 18 89 - 20 - 2119/1.8=3, 2133/3.0=2...(8) HA VAL 69 - HB2 GLU 64 OK 17 99 - 17 - 2119/1.8=3, 2133/3.0=2...(6) HB2 SER 24 - HB2 GLU 64 lone 2 63 - 3 - Peak 2112 from cnoeabs.peaks (2.39, 2.39, 29.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 64 + HB2 GLU 64 OK 100 100 - 100 Peak 2113 from cnoeabs.peaks (1.86, 2.39, 29.77 ppm; 3.05 A): 1 out of 10 assignments used, quality = 1.00: * HB3 GLU 64 + HB2 GLU 64 OK 100 100 - 100 - 1.8=100 HB3 ARG 66 - HB2 GLU 64 OK 35 97 - 37 - 5.0/8522=7, 3.0/8504=4...(15) HB3 GLU 72 - HB2 GLU 64 OK 27 83 - 33 - 2419=6, 1.8/2412=5...(14) HB3 LYS 84 - HB2 GLU 64 OK 16 89 - 18 - 4.0/7207=2, 3.0/2111=2...(7) HB2 LEU 29 - HB2 GLU 64 OK 14 99 - 14 - 2135/3.0=1, 2128/3.0=1 HG LEU 29 - HB2 GLU 64 OK 14 97 - 14 - 2135/3.0=1, 2128/3.0=1 HB3 GLU 56 - HB2 GLU 64 OK 12 87 - 14 - 6872/4.0=2, 2128/3.0=1...(4) HB2 ARG 36 - HB2 GLU 64 poor 8 71 - 11 - 4.8/2110=3, 6880/4.4=2 HB2 GLN 71 - HB2 GLU 64 lone 3 73 - 4 - 4.7/6999=2 HB2 HIS 4 - HB2 GLU 64 lone 1 93 - 1 - Peak 2114 from cnoeabs.peaks (2.28, 2.39, 29.77 ppm; 3.71 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 64 + HB2 GLU 64 OK 100 100 - 100 - 3.0=100 HB3 MET 42 - HB2 GLU 64 OK 22 100 - 22 - 2122/1.8=5, 2106/3.0=3...(7) HG2 MET 42 - HB2 GLU 64 OK 21 99 - 21 - 2122/1.8=5, 2106/3.0=3...(7) HG2 GLU 56 - HB2 GLU 64 OK 12 65 - 18 - 2122/1.8=3, 6873/4.0=2...(7) HG3 GLU 49 - HB2 GLU 64 OK 10 97 - 10 - 2122/1.8=2, 2106/3.0=1...(4) Peak 2115 from cnoeabs.peaks (2.52, 2.39, 29.77 ppm; 3.54 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 64 + HB2 GLU 64 OK 100 100 - 100 - 3.0=100 HG2 MET 27 - HB2 GLU 64 OK 40 89 - 45 - 2123/1.8=7, 4.1/2111=4...(23) HG3 MET 27 - HB2 GLU 64 OK 38 85 - 45 - 2123/1.8=7, ~2123=5...(23) HG3 MET 76 - HB2 GLU 64 OK 11 93 - 12 - 2123/1.8=2, 3.0/8504=1...(6) HG2 MET 59 - HB2 GLU 64 lone 9 96 - 10 - 2123/1.8=2, 6874/4.0=1...(4) Peak 2116 from cnoeabs.peaks (8.10, 2.39, 29.77 ppm; 5.70 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 65 + HB2 GLU 64 OK 100 100 - 100 - 4.4=100 H GLU 14 - HB2 GLU 64 OK 23 96 - 23 - 2124/1.8=6, 2138/3.0=6...(4) H ASP 18 - HB2 GLU 64 OK 23 71 - 31 - 2124/1.8=6, 2138/3.0=6...(8) H ALA 39 - HB2 GLU 64 lone 6 63 - 9 - 2124/1.8=2, 2138/3.0=1 Peak 2117 from cnoeabs.peaks (4.01, 1.86, 29.77 ppm; 4.60 A): 4 out of 10 assignments used, quality = 0.89: * HA ALA 61 + HB3 GLU 64 OK 70 100 - 70 - 1979/1.8=27, 1978/4.0=13...(14) HA ARG 63 + HB3 GLU 64 OK 52 93 - 57 - 3.6/2118=25, 8487/4.4=16...(8) HA THR 30 + HB3 GLU 64 OK 14 83 - 17 - 6863/4.0=3, 8529/4.4=3...(7) HA3 GLY 44 + HB3 GLU 64 OK 14 100 - 13 - 3.6/8997=4, 2109/1.8=3...(4) HD3 PRO 11 - HB3 GLU 64 poor 10 89 - 11 - 2109/1.8=2, 8529/4.4=2...(4) HA PHE 74 - HB3 GLU 64 lone 8 92 - 9 - 2109/1.8=1, 6863/4.0=1 HA2 GLY 32 - HB3 GLU 64 lone 6 97 - 6 - 2109/1.8=1 HA ALA 48 - HB3 GLU 64 lone 6 65 - 9 - 2109/1.8=1, 8529/4.4=1 HA ALA 79 - HB3 GLU 64 lone 5 83 - 6 - 6863/4.0=1 HA ILE 33 - HB3 GLU 64 lone 5 83 - 5 - Peak 2118 from cnoeabs.peaks (7.34, 1.86, 29.77 ppm; 3.58 A): 3 out of 3 assignments used, quality = 0.94: * H GLU 64 + HB3 GLU 64 OK 91 100 - 91 - 4.0=70, 6871/1.8=27...(14) HE ARG 36 + HB3 GLU 64 OK 31 96 - 32 - 2110/1.8=8, 6877/4.4=6...(8) H GLY 58 + HB3 GLU 64 OK 10 73 - 14 - 2110/1.8=2, 2132/3.0=2...(5) Peak 2119 from cnoeabs.peaks (4.33, 1.86, 29.77 ppm; 3.91 A): 2 out of 6 assignments used, quality = 1.00: * HA GLU 64 + HB3 GLU 64 OK 100 100 - 100 - 3.0=100 HA MET 27 + HB3 GLU 64 OK 52 100 - 53 - 2111/1.8=9, 2126/3.0=8...(21) HA LYS 84 - HB3 GLU 64 OK 25 65 - 38 - 3.0/8507=5, 2111/1.8=4...(14) HA ASP 18 - HB3 GLU 64 OK 19 89 - 22 - 2111/1.8=3, 3.0/2124=3...(9) HA VAL 69 - HB3 GLU 64 OK 19 99 - 19 - 2111/1.8=3, 2133/3.0=2...(9) HB2 SER 24 - HB3 GLU 64 lone 2 63 - 4 - Peak 2120 from cnoeabs.peaks (2.39, 1.86, 29.77 ppm; 2.90 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 64 + HB3 GLU 64 OK 100 100 - 100 - 1.8=100 HG3 GLU 72 - HB3 GLU 64 OK 28 97 - 29 - 2431=4, 2127/3.0=3...(12) HG2 GLN 83 - HB3 GLU 64 lone 9 97 - 9 - 2134/3.0=1, 2127/3.0=1 HG3 GLN 83 - HB3 GLU 64 lone 9 96 - 9 - 2134/3.0=1, 2127/3.0=1 Peak 2121 from cnoeabs.peaks (1.86, 1.86, 29.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 64 + HB3 GLU 64 OK 100 100 - 100 Peak 2122 from cnoeabs.peaks (2.28, 1.86, 29.77 ppm; 3.73 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 64 + HB3 GLU 64 OK 100 100 - 100 - 3.0=100 HB3 MET 42 - HB3 GLU 64 OK 24 100 - 23 - 2114/1.8=5, 2106/3.0=3...(8) HG2 MET 42 - HB3 GLU 64 OK 22 99 - 22 - 2114/1.8=5, 2106/3.0=3...(8) HG2 GLU 56 - HB3 GLU 64 OK 14 65 - 21 - 2114/1.8=3, 6873/4.0=2...(10) HG3 GLU 49 - HB3 GLU 64 OK 10 97 - 10 - 2114/1.8=2, 2106/3.0=1...(4) Peak 2123 from cnoeabs.peaks (2.52, 1.86, 29.77 ppm; 3.59 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 64 + HB3 GLU 64 OK 100 100 - 100 - 3.0=100 HG2 MET 27 - HB3 GLU 64 OK 42 89 - 47 - 2115/1.8=7, 2.8/7577=5...(23) HG3 MET 27 - HB3 GLU 64 OK 39 85 - 47 - 2115/1.8=7, 2.8/7577=5...(23) HG3 MET 76 - HB3 GLU 64 OK 12 93 - 12 - 2115/1.8=2, 3.0/8505=2...(5) HG2 MET 59 - HB3 GLU 64 OK 10 96 - 10 - 2115/1.8=2, 6874/4.0=1...(4) Peak 2124 from cnoeabs.peaks (8.10, 1.86, 29.77 ppm; 5.27 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 65 + HB3 GLU 64 OK 100 100 - 100 - 4.4=100 H GLU 14 - HB3 GLU 64 OK 20 96 - 21 - 2116/1.8=5, 6875/4.0=5...(4) H ASP 18 - HB3 GLU 64 OK 20 71 - 29 - 2116/1.8=5, 2138/3.0=5...(8) H ALA 39 - HB3 GLU 64 lone 5 63 - 8 - 2116/1.8=1, 2138/3.0=1 Peak 2125 from cnoeabs.peaks (7.34, 2.28, 37.10 ppm; 3.97 A): 2 out of 3 assignments used, quality = 0.92: * H GLU 64 + HG2 GLU 64 OK 89 100 - 89 - 4.9=53, 2132/1.8=28...(12) HE ARG 36 + HG2 GLU 64 OK 29 96 - 30 - 2132/1.8=9, 2118/3.0=8...(6) H GLY 58 - HG2 GLU 64 poor 9 73 - 12 - 2132/1.8=3, 2118/3.0=3...(5) Peak 2126 from cnoeabs.peaks (4.33, 2.28, 37.10 ppm; 3.40 A): 4 out of 6 assignments used, quality = 0.91: * HA GLU 64 + HG2 GLU 64 OK 82 100 - 82 - 4.1=58, 2133/1.8=17...(10) HA MET 27 + HG2 GLU 64 OK 36 100 - 36 - 2106=7, 2133/1.8=7...(14) HA LYS 84 + HG2 GLU 64 OK 15 65 - 22 - 2133/1.8=3, 2106=3...(11) HA ASP 18 + HG2 GLU 64 OK 10 89 - 12 - 2133/1.8=2, 2111/3.0=2...(6) HA VAL 69 - HG2 GLU 64 lone 10 99 - 10 - 2133/1.8=2, 2119/3.0=2...(5) HB2 SER 24 - HG2 GLU 64 lone 1 63 - 2 - Peak 2127 from cnoeabs.peaks (2.39, 2.28, 37.10 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 64 + HG2 GLU 64 OK 100 100 - 100 - 3.0=100 HG3 GLU 72 - HG2 GLU 64 OK 26 97 - 27 - 2134/1.8=6, 2120/3.0=5...(10) HG2 GLN 83 - HG2 GLU 64 lone 10 97 - 10 - 2134/1.8=2, 2120/3.0=2, ~2134=2 HG3 GLN 83 - HG2 GLU 64 lone 10 96 - 10 - 2134/1.8=2, 2120/3.0=2, ~2134=2 Peak 2128 from cnoeabs.peaks (1.86, 2.28, 37.10 ppm; 3.64 A): 1 out of 10 assignments used, quality = 1.00: * HB3 GLU 64 + HG2 GLU 64 OK 100 100 - 100 - 3.0=100 HB3 ARG 66 - HG2 GLU 64 OK 32 97 - 34 - 2135/1.8=6, 2113/3.0=5...(13) HB3 GLU 72 - HG2 GLU 64 OK 25 83 - 31 - 3.0/2127=5, 2419/3.0=5...(12) HB3 GLU 56 - HG2 GLU 64 OK 16 87 - 18 - 2135/1.8=2, 2113/3.0=2...(5) HB3 LYS 84 - HG2 GLU 64 OK 16 89 - 18 - 3.0/2126=3, 2135/1.8=3...(8) HB2 LEU 29 - HG2 GLU 64 OK 16 99 - 16 - 2135/1.8=3, 2113/3.0=2...(5) HG LEU 29 - HG2 GLU 64 OK 15 97 - 15 - 2135/1.8=2, 2113/3.0=2...(4) HB2 ARG 36 - HG2 GLU 64 poor 9 71 - 12 - 4.8/2125=3, 2135/1.8=1...(4) HB2 GLN 71 - HG2 GLU 64 lone 2 73 - 3 - HB2 HIS 4 - HG2 GLU 64 lone 2 93 - 2 - Peak 2129 from cnoeabs.peaks (2.28, 2.28, 37.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 64 + HG2 GLU 64 OK 100 100 - 100 Peak 2130 from cnoeabs.peaks (2.52, 2.28, 37.10 ppm; 2.62 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 64 + HG2 GLU 64 OK 100 100 - 100 - 1.8=100 HG2 MET 27 - HG2 GLU 64 OK 16 89 - 18 - 2115/3.0=3, 2123/3.0=3...(8) HG3 MET 27 - HG2 GLU 64 OK 15 85 - 18 - 2115/3.0=3, 2123/3.0=3...(8) HG3 MET 76 - HG2 GLU 64 lone 5 93 - 5 - HG2 MET 59 - HG2 GLU 64 lone 4 96 - 4 - Peak 2132 from cnoeabs.peaks (7.34, 2.52, 37.10 ppm; 3.82 A): 2 out of 3 assignments used, quality = 0.90: * H GLU 64 + HG3 GLU 64 OK 87 100 - 87 - 4.9=47, 2125/1.8=25...(11) HE ARG 36 + HG3 GLU 64 OK 27 96 - 28 - 2125/1.8=8, 2118/3.0=7...(7) H GLY 58 - HG3 GLU 64 poor 9 73 - 12 - 2125/1.8=3, 2118/3.0=2...(5) Peak 2133 from cnoeabs.peaks (4.33, 2.52, 37.10 ppm; 3.72 A): 2 out of 6 assignments used, quality = 0.95: * HA GLU 64 + HG3 GLU 64 OK 92 100 - 92 - 4.1=76, 2126/1.8=22...(10) HA MET 27 + HG3 GLU 64 OK 37 100 - 37 - 2126/1.8=10, 2111/3.0=7...(10) HA LYS 84 - HG3 GLU 64 OK 17 65 - 26 - 2126/1.8=4, 2119/3.0=3...(12) HA ASP 18 - HG3 GLU 64 OK 13 89 - 15 - 2126/1.8=3, 2119/3.0=2...(7) HA VAL 69 - HG3 GLU 64 OK 13 99 - 13 - 2126/1.8=3, 2119/3.0=2...(6) HB2 SER 24 - HG3 GLU 64 lone 2 63 - 3 - Peak 2134 from cnoeabs.peaks (2.39, 2.52, 37.10 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 64 + HG3 GLU 64 OK 100 100 - 100 - 3.0=100 HG3 GLU 72 - HG3 GLU 64 OK 24 97 - 25 - 2127/1.8=6, 2120/3.0=5...(10) HG2 GLN 83 - HG3 GLU 64 lone 9 97 - 9 - 2127/1.8=2, 2120/3.0=2, ~2127=1 HG3 GLN 83 - HG3 GLU 64 lone 9 96 - 9 - 2127/1.8=2, 2120/3.0=2, ~2127=1 Peak 2135 from cnoeabs.peaks (1.86, 2.52, 37.10 ppm; 3.49 A): 1 out of 10 assignments used, quality = 1.00: * HB3 GLU 64 + HG3 GLU 64 OK 100 100 - 100 - 3.0=100 HB3 ARG 66 - HG3 GLU 64 OK 33 97 - 34 - 5.0/8521=6, 2128/1.8=5...(14) HB3 GLU 72 - HG3 GLU 64 OK 23 83 - 28 - 2419/3.0=5, 3.0/2134=5...(12) HB3 LYS 84 - HG3 GLU 64 OK 15 89 - 17 - 3.0/2133=2, 2128/1.8=2...(7) HB2 LEU 29 - HG3 GLU 64 OK 15 99 - 15 - 2128/1.8=2, 2113/3.0=2 HB3 GLU 56 - HG3 GLU 64 OK 14 87 - 16 - 2128/1.8=2, 3.0/8991=2...(5) HG LEU 29 - HG3 GLU 64 OK 14 97 - 14 - 2128/1.8=2, 2113/3.0=2...(4) HB2 ARG 36 - HG3 GLU 64 poor 8 71 - 11 - 4.8/2132=3, 2128/1.8=1...(4) HB2 HIS 4 - HG3 GLU 64 lone 2 93 - 2 - HB2 GLN 71 - HG3 GLU 64 lone 2 73 - 2 - Peak 2136 from cnoeabs.peaks (2.28, 2.52, 37.10 ppm; 2.62 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 64 + HG3 GLU 64 OK 100 100 - 100 - 1.8=100 HB3 MET 42 - HG3 GLU 64 lone 10 100 - 9 - 2122/3.0=2, 2114/3.0=2 HG2 MET 42 - HG3 GLU 64 lone 9 99 - 9 - 2114/3.0=2, 2122/3.0=2 HG2 GLU 56 - HG3 GLU 64 lone 5 65 - 8 - 2122/3.0=1 HG3 GLU 49 - HG3 GLU 64 lone 4 97 - 4 - Peak 2137 from cnoeabs.peaks (2.52, 2.52, 37.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 64 + HG3 GLU 64 OK 100 100 - 100 Peak 2138 from cnoeabs.peaks (8.10, 2.52, 37.10 ppm; 5.97 A): 3 out of 4 assignments used, quality = 0.87: * H ARG 65 + HG3 GLU 64 OK 79 100 - 79 - 6875/4.9=34, 3.6/2133=25...(8) H GLU 14 + HG3 GLU 64 OK 23 96 - 23 - 2124/3.0=6, 2116/3.0=6...(5) H ASP 18 + HG3 GLU 64 OK 22 71 - 30 - 2124/3.0=6, 2116/3.0=6...(8) H ALA 39 - HG3 GLU 64 lone 5 63 - 8 - 2124/3.0=1, 2116/3.0=1 Peak 2139 from cnoeabs.peaks (8.10, 3.84, 56.67 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.98: * H ARG 65 + HA ARG 65 OK 98 100 - 98 - 3.0=97, 6892/3.6=13...(11) H GLU 14 - HA ARG 65 lone 10 96 - 10 - 2148/3.0=2, 6892/3.6=2 H ASP 18 - HA ARG 65 lone 4 71 - 6 - 6892/3.6=2 H ALA 39 - HA ARG 65 lone 3 63 - 4 - Peak 2140 from cnoeabs.peaks (3.84, 3.84, 56.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 65 + HA ARG 65 OK 100 100 - 100 Peak 2141 from cnoeabs.peaks (1.95, 3.84, 56.67 ppm; 3.13 A): 1 out of 16 assignments used, quality = 1.00: * HB2 ARG 65 + HA ARG 65 OK 100 100 - 100 - 3.0=100 HB3 LYS 80 - HA ARG 65 OK 28 99 - 28 - 1.8/2142=3, 2159/3.0=3...(9) HB3 ARG 36 - HA ARG 65 OK 23 68 - 34 - 3.0/2144=4, 3.0/2144=4...(19) HG3 PRO 43 - HA ARG 65 OK 23 100 - 23 - 1.8/2142=3, 2.3/2142=2...(8) HG3 PRO 11 - HA ARG 65 OK 16 100 - 16 - 8940/3.9=4, 8940/3.9=4...(5) HB3 ARG 63 - HA ARG 65 OK 15 68 - 22 - 4.7/8498=5, ~8487=5...(7) HB2 ARG 63 - HA ARG 65 OK 14 65 - 22 - 4.7/8498=5, ~8487=5...(7) HG2 GLU 13 - HA ARG 65 OK 12 89 - 14 - ~133=2, 1.8/2142=2...(4) HB VAL 69 - HA ARG 65 OK 10 98 - 10 - 2.1/8617=3, 2.1/8621=1 HB2 GLU 13 - HA ARG 65 poor 10 63 - 16 - ~119=2, ~133=1...(7) QE MET 59 - HA ARG 65 lone 5 92 - 6 - HB VAL 81 - HA ARG 65 lone 3 87 - 4 - HG2 GLU 75 - HA ARG 65 lone 3 95 - 3 - HB2 GLU 75 - HA ARG 65 lone 2 81 - 3 - QE MET 82 - HA ARG 65 lone 1 63 - 2 - HB3 HIS 4 - HA ARG 65 lone 1 71 - 1 - Peak 2142 from cnoeabs.peaks (2.06, 3.84, 56.67 ppm; 3.43 A): 1 out of 13 assignments used, quality = 1.00: * HB3 ARG 65 + HA ARG 65 OK 100 100 - 100 - 3.0=100 HB2 LYS 80 - HA ARG 65 OK 33 96 - 35 - 2151/3.0=4, 1.8/2141=4...(16) HG2 PRO 43 - HA ARG 65 OK 28 100 - 28 - 2151/3.0=4, 1.8/2141=3...(12) HB3 PRO 43 - HA ARG 65 OK 27 90 - 30 - 2.3/8532=4, 2151/3.0=3...(8) HG LEU 41 - HA ARG 65 OK 23 85 - 27 - 2158=4, 2.1/8537=4...(10) HG3 GLU 13 - HA ARG 65 OK 17 96 - 17 - 133/3.0=3, ~126=2...(6) HB3 GLU 13 - HA ARG 65 OK 12 65 - 19 - 119/3.0=2, ~133=2...(8) HB3 GLU 40 - HA ARG 65 OK 12 81 - 15 - 1360=1, 2151/3.0=1...(5) HB3 ARG 25 - HA ARG 65 poor 9 68 - 14 - 3.8/2145=3, 3.8/2145=3 HB2 GLU 72 - HA ARG 65 lone 9 97 - 9 - 6885/3.0=1, ~6879=1 HG3 GLU 56 - HA ARG 65 lone 8 85 - 9 - 6885/3.0=1 HB3 LYS 26 - HA ARG 65 lone 4 97 - 4 - HB2 MET 82 - HA ARG 65 lone 2 57 - 3 - Peak 2143 from cnoeabs.peaks (1.56, 3.84, 56.67 ppm; 3.23 A): 4 out of 6 assignments used, quality = 0.99: * HG2 ARG 65 + HA ARG 65 OK 80 100 - 80 - 3.9=58, 4.9/2139=11...(16) HG3 ARG 65 + HA ARG 65 OK 80 100 - 80 - 3.9=58, 4.9/2139=11...(16) HG3 ARG 36 + HA ARG 65 OK 46 89 - 52 - 2176=6, 3.8/8511=5...(28) HG2 ARG 36 + HA ARG 65 OK 46 89 - 52 - 2176=6, 3.8/8511=5...(28) HD2 LYS 80 - HA ARG 65 OK 24 100 - 25 - 2683/3.0=3, 2682/3.0=3...(8) HB3 LEU 35 - HA ARG 65 lone 2 71 - 2 - Peak 2144 from cnoeabs.peaks (1.56, 3.84, 56.67 ppm; 3.23 A): 4 out of 6 assignments used, quality = 0.99: * HG3 ARG 65 + HA ARG 65 OK 80 100 - 80 - 3.9=58, 4.9/2139=11...(16) HG2 ARG 65 + HA ARG 65 OK 80 100 - 80 - 3.9=58, 4.9/2139=11...(16) HG3 ARG 36 + HA ARG 65 OK 47 90 - 52 - 2176=6, 3.8/8511=5...(28) HG2 ARG 36 + HA ARG 65 OK 47 90 - 52 - 2176=6, 3.8/8511=5...(28) HD2 LYS 80 - HA ARG 65 OK 24 100 - 25 - 2683/3.0=3, 2682/3.0=3...(8) HB3 LEU 35 - HA ARG 65 lone 2 68 - 2 - Peak 2145 from cnoeabs.peaks (3.23, 3.84, 56.67 ppm; 4.33 A): 4 out of 4 assignments used, quality = 0.98: * HD2 ARG 65 + HA ARG 65 OK 85 100 - 85 - 5.2=58, 6.2/2139=14...(14) HD3 ARG 36 + HA ARG 65 OK 59 90 - 65 - 2.9/8511=11, 6888/3.0=8...(23) HD2 ARG 25 + HA ARG 65 OK 47 100 - 47 - 2185=8, 1.8/2185=7...(17) HD3 ARG 25 + HA ARG 65 OK 47 100 - 47 - 2185=8, 1.8/2185=7...(17) Peak 2146 from cnoeabs.peaks (3.19, 3.84, 56.67 ppm; 4.52 A): 3 out of 7 assignments used, quality = 0.97: * HD3 ARG 65 + HA ARG 65 OK 90 100 - 90 - 5.2=66, 6.2/2139=16...(16) HD3 ARG 36 + HA ARG 65 OK 49 76 - 65 - 2.9/8511=12, 3.0/2144=7...(26) HD3 ARG 31 + HA ARG 65 OK 42 100 - 43 - 2194=7, 1.8/2194=6...(16) HD2 ARG 31 - HA ARG 65 OK 42 100 - 43 - 2194=7, 1.8/2194=6...(16) HD2 ARG 66 - HA ARG 65 OK 30 100 - 30 - 5.9/6893=15, 2194=5...(5) HD3 ARG 63 - HA ARG 65 OK 23 100 - 23 - 6889/3.0=4, 2155/3.0=3...(7) HB2 HIS 3 - HA ARG 65 lone 4 97 - 4 - Peak 2147 from cnoeabs.peaks (8.20, 3.84, 56.67 ppm; 3.47 A): 1 out of 6 assignments used, quality = 0.95: * H ARG 66 + HA ARG 65 OK 95 100 - 95 - 3.6=92, 6892/3.0=22...(8) H LYS 84 - HA ARG 65 OK 12 98 - 12 - 6890/3.0=5, 2156/3.0=2 H LEU 20 - HA ARG 65 lone 9 99 - 9 - 6890/3.0=3, 2156/3.0=1 H THR 30 - HA ARG 65 lone 6 71 - 8 - 6890/3.0=2, 3.9/8532=2, ~8529=1 H GLY 52 - HA ARG 65 lone 6 98 - 6 - 6890/3.0=2 HE22 GLN 71 - HA ARG 65 lone 4 60 - 6 - Peak 2148 from cnoeabs.peaks (8.10, 1.95, 26.11 ppm; 4.66 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 65 + HB2 ARG 65 OK 100 100 - 100 - 4.0=100 H GLU 14 - HB2 ARG 65 OK 25 96 - 26 - 2157/1.8=6, 2139/3.0=4...(9) H ASP 18 - HB2 ARG 65 OK 11 71 - 15 - 6892/4.3=3, 2157/1.8=2...(4) H ALA 39 - HB2 ARG 65 poor 7 63 - 10 - 2157/1.8=2, 6892/4.3=1 Peak 2149 from cnoeabs.peaks (3.84, 1.95, 26.11 ppm; 3.55 A): 1 out of 7 assignments used, quality = 1.00: * HA ARG 65 + HB2 ARG 65 OK 100 100 - 100 - 3.0=100 HA3 GLY 58 - HB2 ARG 65 OK 19 100 - 19 - 2158/1.8=3, 6883/4.0=2...(7) HA GLN 71 - HB2 ARG 65 OK 11 90 - 12 - 2158/1.8=2, 6893/4.3=1...(4) HA GLU 40 - HB2 ARG 65 OK 11 65 - 16 - 2158/1.8=2, ~7958=1...(5) HB3 SER 86 - HB2 ARG 65 lone 4 81 - 5 - HB2 SER 86 - HB2 ARG 65 lone 4 78 - 5 - HA THR 55 - HB2 ARG 65 lone 3 68 - 5 - Peak 2150 from cnoeabs.peaks (1.95, 1.95, 26.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 65 + HB2 ARG 65 OK 100 100 - 100 Peak 2151 from cnoeabs.peaks (2.06, 1.95, 26.11 ppm; 2.73 A): 1 out of 13 assignments used, quality = 1.00: * HB3 ARG 65 + HB2 ARG 65 OK 100 100 - 100 - 1.8=100 HB2 LYS 80 - HB2 ARG 65 OK 33 96 - 35 - 2638=5, ~2159=2...(13) HG2 PRO 43 - HB2 ARG 65 OK 28 100 - 28 - 1520=4, 2.3/1512=3...(10) HB3 PRO 43 - HB2 ARG 65 OK 27 90 - 30 - 1512=5, 2.3/1520=3...(7) HG LEU 41 - HB2 ARG 65 OK 13 85 - 16 - 2159=2, 2.1/7985=2...(7) HB3 ARG 25 - HB2 ARG 65 OK 10 68 - 15 - 3.8/2154=2, 3.8/2154=2 HG3 GLU 13 - HB2 ARG 65 poor 10 96 - 10 - 133/4.0=2, 131=1 HB3 GLU 40 - HB2 ARG 65 poor 10 81 - 12 - 2.9/2149=1 HB3 GLU 13 - HB2 ARG 65 lone 6 65 - 10 - 4.4/2148=1 HG3 GLU 56 - HB2 ARG 65 lone 5 85 - 6 - HB2 GLU 72 - HB2 ARG 65 lone 4 97 - 4 - HB3 LYS 26 - HB2 ARG 65 lone 3 97 - 3 - HB2 MET 82 - HB2 ARG 65 lone 1 57 - 3 - Peak 2152 from cnoeabs.peaks (1.56, 1.95, 26.11 ppm; 3.89 A): 5 out of 6 assignments used, quality = 1.00: * HG2 ARG 65 + HB2 ARG 65 OK 100 100 - 100 - 2.9=100 HG3 ARG 65 + HB2 ARG 65 OK 100 100 - 100 - 2.9=100 HG3 ARG 36 + HB2 ARG 65 OK 65 89 - 74 - 3.0/2154=6, 2144/3.0=6...(53) HG2 ARG 36 + HB2 ARG 65 OK 65 89 - 74 - 3.0/2154=6, 2144/3.0=6...(53) HD2 LYS 80 + HB2 ARG 65 OK 57 100 - 57 - 2683=7, 2682/1.8=5...(29) HB3 LEU 35 - HB2 ARG 65 lone 5 71 - 6 - 4.6/6451=1 Peak 2153 from cnoeabs.peaks (1.56, 1.95, 26.11 ppm; 3.89 A): 5 out of 6 assignments used, quality = 1.00: * HG3 ARG 65 + HB2 ARG 65 OK 100 100 - 100 - 2.9=100 HG2 ARG 65 + HB2 ARG 65 OK 100 100 - 100 - 2.9=100 HG3 ARG 36 + HB2 ARG 65 OK 66 90 - 74 - 3.0/2154=6, 2144/3.0=6...(53) HG2 ARG 36 + HB2 ARG 65 OK 66 90 - 74 - 3.0/2154=6, 2144/3.0=6...(53) HD2 LYS 80 + HB2 ARG 65 OK 57 100 - 57 - 2683=7, 2682/1.8=5...(29) HB3 LEU 35 - HB2 ARG 65 lone 4 68 - 6 - 4.6/6451=1 Peak 2154 from cnoeabs.peaks (3.23, 1.95, 26.11 ppm; 4.28 A): 4 out of 4 assignments used, quality = 1.00: * HD2 ARG 65 + HB2 ARG 65 OK 100 100 - 100 - 3.4=100 HD3 ARG 36 + HB2 ARG 65 OK 66 90 - 73 - 2163/1.8=9, 2145/3.0=7...(33) HD2 ARG 25 + HB2 ARG 65 OK 52 100 - 52 - 2163/1.8=7, 2145/3.0=6...(23) HD3 ARG 25 + HB2 ARG 65 OK 52 100 - 52 - 2163/1.8=7, 2145/3.0=6...(23) Peak 2155 from cnoeabs.peaks (3.19, 1.95, 26.11 ppm; 4.42 A): 2 out of 7 assignments used, quality = 1.00: * HD3 ARG 65 + HB2 ARG 65 OK 100 100 - 100 - 3.4=100 HD3 ARG 36 + HB2 ARG 65 OK 55 76 - 73 - 2164/1.8=7, 3.0/2153=6...(37) HD3 ARG 31 - HB2 ARG 65 OK 41 100 - 41 - 2164/1.8=5, 2146/3.0=5...(17) HD2 ARG 31 - HB2 ARG 65 OK 41 100 - 41 - 2164/1.8=5, 2146/3.0=5...(17) HD2 ARG 66 - HB2 ARG 65 OK 26 100 - 26 - 5.9/6894=6, 2146/3.0=3...(11) HD3 ARG 63 - HB2 ARG 65 OK 25 100 - 25 - 6889/4.0=3, 2164/1.8=3...(6) HB2 HIS 3 - HB2 ARG 65 lone 5 97 - 5 - Peak 2156 from cnoeabs.peaks (8.20, 1.95, 26.11 ppm; 5.43 A): 1 out of 6 assignments used, quality = 1.00: * H ARG 66 + HB2 ARG 65 OK 100 100 - 100 - 4.3=100 H LYS 84 - HB2 ARG 65 OK 23 98 - 23 - 6890/4.0=7, 2147/3.0=4...(5) H LEU 20 - HB2 ARG 65 OK 19 99 - 19 - 6890/4.0=5, 2147/3.0=3...(5) H GLY 52 - HB2 ARG 65 OK 12 98 - 12 - 6890/4.0=3, 2165/1.8=2 H THR 30 - HB2 ARG 65 poor 8 71 - 12 - 6890/4.0=3, 2147/3.0=2 HE22 GLN 71 - HB2 ARG 65 poor 7 60 - 12 - 5.4/2149=2, 2147/3.0=1 Peak 2157 from cnoeabs.peaks (8.10, 2.06, 26.11 ppm; 4.83 A): 1 out of 8 assignments used, quality = 1.00: * H ARG 65 + HB3 ARG 65 OK 100 100 - 100 - 4.0=100 H GLU 14 - HB3 ARG 65 OK 29 96 - 30 - 2148/1.8=7, 6059=5...(10) H ARG 65 - HG LEU 41 OK 26 70 - 37 - 8536/2.1=7, 8538/3.0=6...(9) H ALA 39 - HG LEU 41 OK 11 37 - 32 - 3.6/8988=8, 6535/5.3=7...(9) H ASP 18 - HB3 ARG 65 OK 11 71 - 16 - 6892/4.3=4, 2148/1.8=3...(4) H ALA 39 - HB3 ARG 65 poor 8 63 - 13 - 2148/1.8=2, 4.6/6528=2...(5) H ASP 18 - HG LEU 41 lone 3 42 - 6 - 6130/2.1=2, 3.6/1193=1 H GLU 14 - HG LEU 41 lone 3 62 - 4 - Peak 2158 from cnoeabs.peaks (3.84, 2.06, 26.11 ppm; 3.70 A): 1 out of 14 assignments used, quality = 1.00: * HA ARG 65 + HB3 ARG 65 OK 100 100 - 100 - 3.0=100 HA ARG 65 - HG LEU 41 OK 22 70 - 31 - 8537/2.1=5, 2142=4...(10) HA3 GLY 58 - HB3 ARG 65 OK 20 100 - 20 - 2149/1.8=5, 6883/4.0=3...(10) HA GLU 40 - HB3 ARG 65 OK 14 65 - 22 - 2149/1.8=3, 2.9/1354=2...(7) HA GLN 71 - HB3 ARG 65 OK 12 90 - 14 - 2149/1.8=3, 3.0/8679=2...(5) HA GLN 71 - HG LEU 41 poor 8 57 - 14 - 8682/2.1=3, 3.6/6996=2...(7) HA GLU 40 - HG LEU 41 poor 8 38 - 20 - 3.6/6546=7, 3.0/6528=2...(10) HB3 SER 86 - HB3 ARG 65 lone 5 81 - 6 - 2149/1.8=1 HB2 SER 86 - HB3 ARG 65 lone 5 78 - 6 - 2149/1.8=1 HA THR 55 - HB3 ARG 65 lone 4 68 - 6 - HA3 GLY 58 - HG LEU 41 lone 4 68 - 6 - 8367/3.0=1, ~8365=1 HB3 SER 86 - HG LEU 41 lone 2 49 - 3 - HB2 SER 86 - HG LEU 41 lone 2 47 - 3 - HA THR 55 - HG LEU 41 lone 1 40 - 2 - Peak 2159 from cnoeabs.peaks (1.95, 2.06, 26.11 ppm; 2.73 A): 1 out of 32 assignments used, quality = 1.00: * HB2 ARG 65 + HB3 ARG 65 OK 100 100 - 100 - 1.8=100 HB3 LYS 80 - HB3 ARG 65 OK 34 99 - 34 - 2649=4, ~2151=2, ~2638=2...(13) HG3 PRO 43 - HB3 ARG 65 OK 22 100 - 23 - 1527=3, ~2151=2, ~1520=2...(11) HB3 ARG 36 - HB3 ARG 65 OK 20 68 - 30 - 3.6/2163=2, 3.0/2162=2...(10) HG3 PRO 11 - HB3 ARG 65 OK 14 100 - 15 - 8940/2.9=3, 8940/2.9=3 HB2 ARG 65 - HG LEU 41 OK 11 70 - 16 - 2151=3, 7985/2.1=2...(7) HG2 GLU 13 - HB3 ARG 65 lone 9 89 - 10 - 125=2, 126/4.0=1 HG2 GLU 75 - HG LEU 41 poor 8 61 - 14 - 8786/2.1=4, ~7976=2...(4) HB VAL 69 - HB3 ARG 65 lone 8 98 - 8 - HB2 GLU 75 - HG LEU 41 poor 8 49 - 16 - ~7978=2, ~7976=2...(7) HB3 LYS 80 - HG LEU 41 poor 8 67 - 12 - 2649=1, 7985/2.1=1, ~7986=1 HB3 ARG 63 - HB3 ARG 65 poor 7 68 - 11 - 6884/4.0=1, 2141/3.0=1 HB2 ARG 63 - HB3 ARG 65 poor 7 65 - 11 - 6884/4.0=1 HB2 GLU 13 - HB3 ARG 65 lone 6 63 - 10 - 4.4/2157=1 HG3 PRO 43 - HG LEU 41 lone 4 69 - 6 - QE MET 59 - HG LEU 41 lone 4 59 - 7 - 8379/2.1=2, 7985/2.1=1 HB VAL 81 - HB3 ARG 65 lone 3 87 - 4 - QE MET 82 - HG LEU 41 lone 3 37 - 7 - 7985/2.1=1, 2794/3.0=1, ~8913=1 HB3 ARG 36 - HG LEU 41 lone 3 40 - 6 - HB VAL 81 - HG LEU 41 lone 3 54 - 5 - QE MET 59 - HB3 ARG 65 lone 2 92 - 2 - HG3 PRO 11 - HG LEU 41 lone 2 69 - 3 - HG2 GLU 75 - HB3 ARG 65 lone 2 95 - 2 - HB VAL 69 - HG LEU 41 lone 1 66 - 2 - HB2 GLU 75 - HB3 ARG 65 lone 1 81 - 1 - QE MET 82 - HB3 ARG 65 lone 1 63 - 2 - HG2 GLU 13 - HG LEU 41 lone 1 56 - 1 - HB2 GLU 13 - HG LEU 41 lone 0 37 - 1 - HB3 HIS 4 - HB3 ARG 65 lone 0 71 - 1 - HB3 ARG 63 - HG LEU 41 lone 0 40 - 1 - HB2 ARG 63 - HG LEU 41 lone 0 38 - 1 - HB3 HIS 4 - HG LEU 41 lone 0 42 - 0 - Peak 2160 from cnoeabs.peaks (2.06, 2.06, 26.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 65 + HB3 ARG 65 OK 100 100 - 100 HG LEU 41 + HG LEU 41 OK 52 52 - 100 Peak 2161 from cnoeabs.peaks (1.56, 2.06, 26.11 ppm; 3.86 A): 5 out of 12 assignments used, quality = 1.00: * HG2 ARG 65 + HB3 ARG 65 OK 100 100 - 100 - 2.9=100 HG3 ARG 65 + HB3 ARG 65 OK 100 100 - 100 - 2.9=100 HG3 ARG 36 + HB3 ARG 65 OK 65 89 - 74 - 2153/1.8=6, 3.0/2163=6...(52) HG2 ARG 36 + HB3 ARG 65 OK 65 89 - 74 - 2153/1.8=6, 3.0/2163=6...(52) HD2 LYS 80 + HB3 ARG 65 OK 55 100 - 56 - 2682=6, 2683/1.8=5...(29) HG2 ARG 65 - HG LEU 41 OK 16 70 - 23 - 3.9/2158=3, ~7985=2...(12) HG3 ARG 65 - HG LEU 41 OK 16 70 - 23 - 3.9/2158=3, ~7985=2...(12) HD2 LYS 80 - HG LEU 41 OK 12 70 - 17 - ~7986=2, 2682=2, ~7985=1...(7) HB3 LEU 35 - HG LEU 41 poor 6 42 - 15 - ~7794=3, 7795/2.1=2...(8) HG2 ARG 36 - HG LEU 41 poor 6 56 - 11 - ~7820=2, ~7817=1...(5) HG3 ARG 36 - HG LEU 41 poor 6 56 - 11 - ~7820=2, ~7817=1...(5) HB3 LEU 35 - HB3 ARG 65 lone 3 71 - 5 - Peak 2162 from cnoeabs.peaks (1.56, 2.06, 26.11 ppm; 3.86 A): 5 out of 12 assignments used, quality = 1.00: * HG3 ARG 65 + HB3 ARG 65 OK 100 100 - 100 - 2.9=100 HG2 ARG 65 + HB3 ARG 65 OK 100 100 - 100 - 2.9=100 HG3 ARG 36 + HB3 ARG 65 OK 66 90 - 74 - 2153/1.8=6, 3.0/2163=6...(52) HG2 ARG 36 + HB3 ARG 65 OK 66 90 - 74 - 2153/1.8=6, 3.0/2163=6...(52) HD2 LYS 80 + HB3 ARG 65 OK 55 100 - 56 - 2682=6, 2683/1.8=5...(29) HG3 ARG 65 - HG LEU 41 OK 16 70 - 23 - 3.9/2158=3, ~7985=2...(12) HG2 ARG 65 - HG LEU 41 OK 16 70 - 23 - 3.9/2158=3, ~7985=2...(12) HD2 LYS 80 - HG LEU 41 OK 12 70 - 17 - ~7986=2, 2682=2, ~7985=1...(7) HG2 ARG 36 - HG LEU 41 poor 6 57 - 11 - ~7820=2, ~7817=1...(5) HG3 ARG 36 - HG LEU 41 poor 6 57 - 11 - ~7820=2, ~7817=1...(5) HB3 LEU 35 - HG LEU 41 poor 6 40 - 15 - ~7794=3, 7795/2.1=2...(8) HB3 LEU 35 - HB3 ARG 65 lone 3 68 - 5 - Peak 2163 from cnoeabs.peaks (3.23, 2.06, 26.11 ppm; 4.26 A): 4 out of 8 assignments used, quality = 1.00: * HD2 ARG 65 + HB3 ARG 65 OK 100 100 - 100 - 3.4=100 HD3 ARG 36 + HB3 ARG 65 OK 65 90 - 72 - 2154/1.8=9, 2145/3.0=7...(34) HD3 ARG 25 + HB3 ARG 65 OK 50 100 - 49 - 2154/1.8=7, 2145/3.0=6...(18) HD2 ARG 25 + HB3 ARG 65 OK 50 100 - 49 - 2154/1.8=7, 2145/3.0=6...(18) HD2 ARG 65 - HG LEU 41 OK 16 70 - 22 - ~7985=2, 5.2/2158=2...(14) HD2 ARG 25 - HG LEU 41 lone 4 70 - 5 - HD3 ARG 25 - HG LEU 41 lone 4 70 - 5 - HD3 ARG 36 - HG LEU 41 lone 3 57 - 6 - Peak 2164 from cnoeabs.peaks (3.19, 2.06, 26.11 ppm; 4.32 A): 2 out of 14 assignments used, quality = 1.00: * HD3 ARG 65 + HB3 ARG 65 OK 100 100 - 100 - 3.4=100 HD3 ARG 36 + HB3 ARG 65 OK 53 76 - 71 - 2155/1.8=7, ~8511=6...(35) HD3 ARG 31 - HB3 ARG 65 OK 42 100 - 42 - 2155/1.8=5, 2146/3.0=4...(17) HD2 ARG 31 - HB3 ARG 65 OK 42 100 - 42 - 2155/1.8=5, 2146/3.0=4...(17) HD3 ARG 63 - HB3 ARG 65 OK 26 100 - 26 - 2155/1.8=3, 6889/4.0=3...(7) HD2 ARG 66 - HB3 ARG 65 OK 25 100 - 25 - 6899/4.3=5, 2155/1.8=3...(11) HD3 ARG 65 - HG LEU 41 OK 16 70 - 23 - ~7985=3, 5.2/2158=2...(14) HB2 HIS 3 - HB3 ARG 65 lone 4 97 - 4 - HD3 ARG 31 - HG LEU 41 lone 3 69 - 4 - HD2 ARG 31 - HG LEU 41 lone 2 68 - 4 - HD2 ARG 66 - HG LEU 41 lone 2 70 - 4 - HD3 ARG 36 - HG LEU 41 lone 2 46 - 5 - ~7822=1 HD3 ARG 63 - HG LEU 41 lone 1 70 - 2 - HB2 HIS 3 - HG LEU 41 lone 1 65 - 1 - Peak 2165 from cnoeabs.peaks (8.20, 2.06, 26.11 ppm; 5.87 A): 1 out of 12 assignments used, quality = 1.00: * H ARG 66 + HB3 ARG 65 OK 100 100 - 100 - 4.3=100 H LYS 84 - HB3 ARG 65 OK 26 98 - 27 - 6890/4.0=8, 2156/1.8=6...(6) H LEU 20 - HB3 ARG 65 OK 20 99 - 20 - 6890/4.0=5, 2156/1.8=5...(5) H ARG 66 - HG LEU 41 OK 14 70 - 20 - 3.6/2158=5, 4.7/2157=5...(6) H GLY 52 - HB3 ARG 65 OK 14 98 - 14 - 2156/1.8=3, 6890/4.0=3 H LYS 84 - HG LEU 41 OK 12 66 - 18 - 3.6/1407=5, 4.6/1406=3...(4) H THR 30 - HB3 ARG 65 OK 11 71 - 15 - 6890/4.0=3, 4.0/7664=2...(4) H LEU 20 - HG LEU 41 poor 10 68 - 14 - 6164/2.1=6, 6164/2.1=3 HE22 GLN 71 - HB3 ARG 65 poor 9 60 - 15 - 6.7/8679=2, 5.4/2158=2...(5) HE22 GLN 71 - HG LEU 41 poor 6 35 - 17 - ~7984=4, 8708/2.1=3...(5) H THR 30 - HG LEU 41 lone 3 42 - 8 - 7646/2.1=3 H GLY 52 - HG LEU 41 lone 3 66 - 5 - Peak 2166 from cnoeabs.peaks (8.10, 1.56, 27.30 ppm; 3.65 A): 2 out of 16 assignments used, quality = 0.97: * H ARG 65 + HG2 ARG 65 OK 83 100 - 83 - 4.9=41, 2139/3.9=22...(18) H ARG 65 + HG3 ARG 65 OK 83 100 - 83 - 4.9=41, 2139/3.9=22...(18) H ARG 65 - HG2 ARG 36 OK 45 87 - 52 - 6887=8, 6877/3.8=7...(19) H ARG 65 - HG3 ARG 36 OK 45 87 - 52 - 6887=8, 6877/3.8=7...(19) H GLU 14 - HG2 ARG 65 OK 13 96 - 14 - 2148/2.9=3, 2157/2.9=3...(5) H GLU 14 - HG3 ARG 65 OK 13 96 - 14 - 2148/2.9=3, 2157/2.9=3...(5) H ASP 18 - HG3 ARG 65 lone 7 71 - 9 - 6892/4.8=2, 2148/2.9=2 H ASP 18 - HG2 ARG 65 lone 7 71 - 9 - 6892/4.8=2, 2148/2.9=2 H ALA 39 - HG3 ARG 65 lone 5 63 - 7 - 4.6/7958=2 H ALA 39 - HG2 ARG 65 lone 5 63 - 7 - 4.6/7958=2 H ALA 39 - HG2 ARG 36 lone 5 48 - 10 - 1124/3.9=4, 4.6/7958=2...(4) H ALA 39 - HG3 ARG 36 lone 5 48 - 10 - 1124/3.9=4, 4.6/7958=2...(4) H GLU 14 - HG3 ARG 36 lone 2 80 - 2 - H GLU 14 - HG2 ARG 36 lone 2 80 - 2 - H ASP 18 - HG3 ARG 36 lone 2 55 - 3 - 4.1/9022=1 H ASP 18 - HG2 ARG 36 lone 2 55 - 3 - 4.1/9022=1 Peak 2167 from cnoeabs.peaks (3.84, 1.56, 27.30 ppm; 3.37 A): 4 out of 28 assignments used, quality = 0.99: * HA ARG 65 + HG2 ARG 65 OK 86 100 - 86 - 3.9=65, 2139/4.9=13...(16) HA ARG 65 + HG3 ARG 65 OK 86 100 - 86 - 3.9=65, 2139/4.9=13...(16) HA ARG 65 + HG2 ARG 36 OK 50 87 - 57 - 2144=8, 2144/1.8=6...(28) HA ARG 65 + HG3 ARG 36 OK 50 87 - 57 - 2144=8, 2144/1.8=6...(28) HA3 GLY 58 - HG2 ARG 65 OK 12 100 - 12 - 2149/2.9=3, 2158/2.9=2...(5) HA3 GLY 58 - HG3 ARG 65 OK 12 100 - 12 - 2149/2.9=3, 2158/2.9=2...(5) HA GLU 40 - HG3 ARG 65 OK 11 65 - 17 - 4.1/7951=2, 2149/2.9=2...(6) HA GLU 40 - HG2 ARG 65 OK 11 65 - 17 - 4.1/7951=2, 2149/2.9=2...(6) HA GLN 71 - HG2 ARG 65 lone 7 90 - 7 - 2149/2.9=2, 2158/2.9=1 HA GLN 71 - HG3 ARG 65 lone 7 90 - 7 - 2149/2.9=2, 2158/2.9=1 HA GLU 40 - HG2 ARG 36 poor 6 51 - 12 - 4.1/7951=2, 3.0/7958=2...(4) HA GLU 40 - HG3 ARG 36 poor 6 51 - 12 - 4.1/7951=2, 3.0/7958=2...(4) HA THR 55 - HG3 ARG 36 lone 4 53 - 7 - ~8296=2, 3.2/8296=1 HA THR 55 - HG2 ARG 36 lone 4 53 - 7 - ~8296=2, 3.2/8296=1 HB3 SER 86 - HG2 ARG 65 lone 4 81 - 4 - HB3 SER 86 - HG3 ARG 65 lone 4 81 - 4 - HB2 SER 86 - HG2 ARG 65 lone 4 78 - 4 - HB2 SER 86 - HG3 ARG 65 lone 4 78 - 4 - HA THR 55 - HG2 ARG 65 lone 2 68 - 3 - HA THR 55 - HG3 ARG 65 lone 2 68 - 3 - HA3 GLY 58 - HG2 ARG 36 lone 2 86 - 2 - HA3 GLY 58 - HG3 ARG 36 lone 2 86 - 2 - HA GLN 71 - HG2 ARG 36 lone 1 74 - 1 - HA GLN 71 - HG3 ARG 36 lone 1 74 - 1 - HB3 SER 86 - HG3 ARG 36 lone 1 64 - 1 - HB3 SER 86 - HG2 ARG 36 lone 1 64 - 1 - HB2 SER 86 - HG2 ARG 36 lone 1 62 - 1 - HB2 SER 86 - HG3 ARG 36 lone 1 62 - 1 - Peak 2168 from cnoeabs.peaks (1.95, 1.56, 27.30 ppm; 3.24 A): 8 out of 64 assignments used, quality = 1.00: * HB2 ARG 65 + HG2 ARG 65 OK 100 100 - 100 - 2.9=100 HB2 ARG 65 + HG3 ARG 65 OK 100 100 - 100 - 2.9=100 HB3 ARG 36 + HG3 ARG 36 OK 53 53 - 100 - 3.0=100 HB3 ARG 36 + HG2 ARG 36 OK 53 53 - 100 - 3.0=100 HB2 ARG 65 + HG2 ARG 36 OK 51 87 - 59 - 2153=5, 2153/1.8=4...(35) HB2 ARG 65 + HG3 ARG 36 OK 51 87 - 59 - 2153=5, 2153/1.8=4...(35) HB3 LYS 80 + HG2 ARG 65 OK 49 99 - 50 - 3.5/2697=4, 2159/2.9=3...(22) HB3 LYS 80 + HG3 ARG 65 OK 49 99 - 50 - 3.5/2697=4, 2159/2.9=3...(22) HB3 ARG 36 - HG3 ARG 65 OK 31 68 - 45 - 3.0/1120=3, 3.6/1167=3...(29) HB3 ARG 36 - HG2 ARG 65 OK 31 68 - 45 - 3.0/1120=3, 3.6/1167=3...(29) HG3 PRO 43 - HG2 ARG 65 OK 24 100 - 24 - 2159/2.9=2, 2141/3.9=2...(9) HG3 PRO 43 - HG3 ARG 65 OK 24 100 - 24 - 2159/2.9=2, 2141/3.9=2...(9) HG3 PRO 11 - HG2 ARG 65 OK 22 100 - 22 - 8940/1.8=6, 8940=6...(5) HG3 PRO 11 - HG3 ARG 65 OK 22 100 - 22 - 8940=6, 8940/1.8=6...(5) HB3 LYS 80 - HG3 ARG 36 OK 21 85 - 24 - 3.5/2697=2, 3.0/2675=2...(8) HB3 LYS 80 - HG2 ARG 36 OK 21 85 - 24 - 3.5/2697=2, 3.0/2675=2...(8) HB3 ARG 63 - HG2 ARG 36 OK 15 53 - 27 - ~1164=2, ~1173=2...(16) HB3 ARG 63 - HG3 ARG 36 OK 15 53 - 27 - ~1164=2, ~1173=2...(16) HB2 ARG 63 - HG3 ARG 36 OK 14 51 - 27 - ~1164=2, ~1173=2...(16) HB2 ARG 63 - HG2 ARG 36 OK 14 51 - 27 - ~1164=2, ~1173=2...(16) HB3 ARG 63 - HG2 ARG 65 poor 10 68 - 15 - 4.7/8496=2, 6884/4.9=1 HB3 ARG 63 - HG3 ARG 65 poor 10 68 - 15 - 4.7/8496=2, 6884/4.9=1 HB2 ARG 63 - HG2 ARG 65 poor 9 65 - 14 - 4.7/8496=2, 6884/4.9=1 HB2 ARG 63 - HG3 ARG 65 poor 9 65 - 14 - 4.7/8496=2, 6884/4.9=1 HB VAL 81 - HG2 ARG 36 poor 9 70 - 13 - 2732/3.9=2, ~8322=1, ~8323=1 HB VAL 81 - HG3 ARG 36 poor 9 70 - 13 - 2732/3.9=2, ~8322=1, ~8323=1 HG2 GLU 13 - HG2 ARG 65 lone 9 89 - 10 - 126/4.9=1 HG2 GLU 13 - HG3 ARG 65 lone 9 89 - 10 - 126/4.9=1 HB VAL 69 - HG2 ARG 65 lone 8 98 - 9 - HB VAL 69 - HG3 ARG 65 lone 8 98 - 9 - HG3 PRO 11 - HG3 ARG 36 lone 7 87 - 8 - 8940/1.8=2, 8940=2 HG3 PRO 11 - HG2 ARG 36 lone 7 87 - 8 - 8940/1.8=2, 8940=2 HB2 GLU 13 - HG2 ARG 65 lone 6 63 - 9 - HB2 GLU 13 - HG3 ARG 65 lone 6 63 - 9 - HB VAL 69 - HG3 ARG 36 lone 4 83 - 5 - HB VAL 69 - HG2 ARG 36 lone 4 83 - 5 - HB VAL 81 - HG3 ARG 65 lone 4 87 - 4 - HB VAL 81 - HG2 ARG 65 lone 4 87 - 4 - HG3 PRO 43 - HG2 ARG 36 lone 3 86 - 4 - HG3 PRO 43 - HG3 ARG 36 lone 3 86 - 4 - QE MET 59 - HG2 ARG 36 lone 3 75 - 4 - QE MET 59 - HG3 ARG 36 lone 3 75 - 4 - QE MET 59 - HG3 ARG 65 lone 2 92 - 2 - QE MET 59 - HG2 ARG 65 lone 2 92 - 2 - HG2 GLU 75 - HG3 ARG 65 lone 2 94 - 2 - HG2 GLU 75 - HG2 ARG 65 lone 2 95 - 2 - HB2 GLU 75 - HG2 ARG 65 lone 2 81 - 2 - HB2 GLU 75 - HG3 ARG 65 lone 2 81 - 2 - HB2 GLU 75 - HG3 ARG 36 lone 1 64 - 2 - HB2 GLU 75 - HG2 ARG 36 lone 1 64 - 2 - HG2 GLU 13 - HG3 ARG 36 lone 1 72 - 1 - HG2 GLU 13 - HG2 ARG 36 lone 1 72 - 1 - QE MET 82 - HG2 ARG 65 lone 1 63 - 2 - QE MET 82 - HG3 ARG 65 lone 1 63 - 2 - HB2 GLU 13 - HG2 ARG 36 lone 1 48 - 2 - HB2 GLU 13 - HG3 ARG 36 lone 1 48 - 2 - HG2 GLU 75 - HG3 ARG 36 lone 1 78 - 1 - HG2 GLU 75 - HG2 ARG 36 lone 1 78 - 1 - HB3 HIS 4 - HG3 ARG 65 lone 1 71 - 1 - HB3 HIS 4 - HG2 ARG 65 lone 1 71 - 1 - QE MET 82 - HG3 ARG 36 lone 1 48 - 1 - QE MET 82 - HG2 ARG 36 lone 1 48 - 1 - HB3 HIS 4 - HG3 ARG 36 lone 0 55 - 1 - HB3 HIS 4 - HG2 ARG 36 lone 0 55 - 1 - Peak 2169 from cnoeabs.peaks (2.06, 1.56, 27.30 ppm; 3.41 A): 6 out of 52 assignments used, quality = 1.00: * HB3 ARG 65 + HG2 ARG 65 OK 100 100 - 100 - 2.9=100 HB3 ARG 65 + HG3 ARG 65 OK 100 100 - 100 - 2.9=100 HB3 ARG 65 + HG2 ARG 36 OK 57 87 - 65 - 2162=5, 1.8/2153=5...(40) HB3 ARG 65 + HG3 ARG 36 OK 57 87 - 65 - 2162=5, 1.8/2153=5...(40) HB2 LYS 80 + HG2 ARG 65 OK 52 96 - 55 - 3.5/2697=5, 2151/2.9=4...(32) HB2 LYS 80 + HG3 ARG 65 OK 52 96 - 55 - 3.5/2697=5, 2151/2.9=4...(32) HG3 GLU 56 - HG2 ARG 36 OK 30 68 - 44 - 1867/3.0=5, 8326/1.8=4...(23) HG3 GLU 56 - HG3 ARG 36 OK 30 68 - 44 - 1867/3.0=5, 8326/1.8=4...(23) HG2 PRO 43 - HG2 ARG 65 OK 29 100 - 29 - 2151/2.9=4, 2142/3.9=2...(11) HG2 PRO 43 - HG3 ARG 65 OK 29 100 - 29 - 2151/2.9=4, 2142/3.9=2...(11) HB3 PRO 43 - HG2 ARG 65 OK 28 90 - 31 - 2151/2.9=3, 2142/3.9=2...(9) HB3 PRO 43 - HG3 ARG 65 OK 28 90 - 31 - 2151/2.9=3, 2142/3.9=2...(9) HB2 LYS 80 - HG3 ARG 36 OK 22 80 - 28 - 3.5/2697=2, 3.0/2675=2...(11) HB2 LYS 80 - HG2 ARG 36 OK 22 80 - 28 - 3.5/2697=2, 3.0/2675=2...(11) HB3 GLU 40 - HG3 ARG 65 OK 19 81 - 23 - 3.0/7951=3, ~7951=2...(8) HB3 GLU 40 - HG2 ARG 65 OK 19 81 - 23 - 3.0/7951=3, ~7951=2...(8) HG LEU 41 - HG2 ARG 65 OK 16 85 - 19 - 2158/3.9=2, 2151/2.9=2...(9) HG LEU 41 - HG3 ARG 65 OK 16 85 - 19 - 2158/3.9=2, 2151/2.9=2...(9) HB3 ARG 25 - HG2 ARG 65 OK 14 68 - 20 - 653/3.0=1, 2151/2.9=1...(6) HB3 ARG 25 - HG3 ARG 65 OK 14 68 - 20 - 653/3.0=1, 2151/2.9=1...(6) HG3 GLU 13 - HG2 ARG 65 OK 11 96 - 12 - 133/4.9=2, 2151/2.9=1 HG3 GLU 13 - HG3 ARG 65 OK 11 96 - 12 - 133/4.9=2, 2151/2.9=1 HB3 GLU 40 - HG3 ARG 36 OK 11 64 - 18 - 3.0/7951=3, ~7951=2...(7) HB3 GLU 40 - HG2 ARG 36 OK 11 64 - 18 - 3.0/7951=3, ~7951=2...(7) HG3 GLU 56 - HG2 ARG 65 poor 10 85 - 11 - 8326/1.8=1, 8326=1 HG3 GLU 56 - HG3 ARG 65 poor 10 85 - 11 - 8326/1.8=1, 8326=1 HB3 GLU 13 - HG2 ARG 65 poor 7 65 - 11 - 119/4.9=1 HB3 GLU 13 - HG3 ARG 65 poor 7 65 - 11 - 119/4.9=1 HB2 GLU 72 - HG3 ARG 65 lone 6 97 - 6 - HB2 GLU 72 - HG2 ARG 65 lone 6 97 - 6 - HG LEU 41 - HG3 ARG 36 lone 6 68 - 8 - ~7820=1, ~7817=1 HG LEU 41 - HG2 ARG 36 lone 6 68 - 8 - ~7820=1, ~7817=1 HB3 LYS 26 - HG2 ARG 65 lone 5 97 - 5 - HB3 LYS 26 - HG3 ARG 65 lone 5 97 - 5 - HB3 ARG 25 - HG3 ARG 36 lone 5 53 - 9 - HB3 ARG 25 - HG2 ARG 36 lone 5 53 - 9 - HG2 PRO 43 - HG2 ARG 36 lone 4 87 - 4 - HG2 PRO 43 - HG3 ARG 36 lone 4 87 - 4 - HB3 PRO 43 - HG2 ARG 36 lone 3 74 - 4 - HB3 PRO 43 - HG3 ARG 36 lone 3 74 - 4 - HB3 LYS 26 - HG3 ARG 36 lone 2 82 - 2 - HB3 LYS 26 - HG2 ARG 36 lone 2 82 - 2 - HB2 MET 82 - HG2 ARG 65 lone 2 57 - 3 - HB2 MET 82 - HG3 ARG 65 lone 2 57 - 3 - HG3 GLU 13 - HG2 ARG 36 lone 1 80 - 2 - HG3 GLU 13 - HG3 ARG 36 lone 1 80 - 2 - HB3 GLU 13 - HG2 ARG 36 lone 1 51 - 3 - HB3 GLU 13 - HG3 ARG 36 lone 1 51 - 3 - HB2 GLU 72 - HG3 ARG 36 lone 1 82 - 1 - HB2 GLU 72 - HG2 ARG 36 lone 1 82 - 1 - HB2 MET 82 - HG2 ARG 36 lone 1 44 - 2 - HB2 MET 82 - HG3 ARG 36 lone 1 44 - 2 - Peak 2170 from cnoeabs.peaks (1.56, 1.56, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 65 + HG2 ARG 65 OK 100 100 - 100 HG3 ARG 65 + HG3 ARG 65 OK 100 100 - 100 HG2 ARG 36 + HG2 ARG 36 OK 72 72 - 100 HG3 ARG 36 + HG3 ARG 36 OK 72 72 - 100 Peak 2171 from cnoeabs.peaks (1.56, 1.56, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 65 + HG2 ARG 65 OK 100 100 - 100 HG3 ARG 65 + HG3 ARG 65 OK 100 100 - 100 HG2 ARG 36 + HG2 ARG 36 OK 74 74 - 100 HG3 ARG 36 + HG3 ARG 36 OK 74 74 - 100 Reference assignment not found: HG3 ARG 65 - HG2 ARG 65 Peak 2172 from cnoeabs.peaks (3.23, 1.56, 27.30 ppm; 3.03 A): 4 out of 16 assignments used, quality = 1.00: * HD2 ARG 65 + HG2 ARG 65 OK 100 100 - 100 - 3.0=100 HD2 ARG 65 + HG3 ARG 65 OK 100 100 - 100 - 3.0=100 HD3 ARG 36 + HG3 ARG 36 OK 74 74 - 100 - 3.0=100 HD3 ARG 36 + HG2 ARG 36 OK 74 74 - 100 - 3.0=100 HD2 ARG 65 - HG2 ARG 36 OK 43 87 - 50 - 2189=5, 2189/1.8=3...(27) HD2 ARG 65 - HG3 ARG 36 OK 43 87 - 50 - 2189=5, 2189/1.8=3...(27) HD3 ARG 36 - HG2 ARG 65 OK 43 90 - 48 - 1175=5, 1176/1.8=4...(22) HD3 ARG 36 - HG3 ARG 65 OK 43 90 - 48 - 1175=5, 1.8/1166=4...(22) HD2 ARG 25 - HG3 ARG 65 OK 27 100 - 27 - 2154/2.9=3, 2163/2.9=3...(11) HD3 ARG 25 - HG3 ARG 65 OK 27 100 - 27 - 2154/2.9=3, 2163/2.9=3...(11) HD2 ARG 25 - HG2 ARG 65 OK 27 100 - 27 - 2154/2.9=3, 2163/2.9=3...(10) HD3 ARG 25 - HG2 ARG 65 OK 27 100 - 27 - 2154/2.9=3, 2163/2.9=3...(10) HD2 ARG 25 - HG2 ARG 36 lone 7 87 - 7 - HD2 ARG 25 - HG3 ARG 36 lone 7 87 - 7 - HD3 ARG 25 - HG3 ARG 36 lone 7 87 - 7 - HD3 ARG 25 - HG2 ARG 36 lone 7 87 - 7 - Peak 2173 from cnoeabs.peaks (3.19, 1.56, 27.30 ppm; 3.12 A): 4 out of 28 assignments used, quality = 1.00: * HD3 ARG 65 + HG2 ARG 65 OK 100 100 - 100 - 3.0=100 HD3 ARG 65 + HG3 ARG 65 OK 100 100 - 100 - 3.0=100 HD3 ARG 36 + HG2 ARG 36 OK 60 60 - 100 - 3.0=100 HD3 ARG 36 + HG3 ARG 36 OK 60 60 - 100 - 3.0=100 HD3 ARG 65 - HG2 ARG 36 OK 45 87 - 52 - 2198=5, 2199/3.0=4...(32) HD3 ARG 65 - HG3 ARG 36 OK 45 87 - 52 - 2198=5, 2199/3.0=4...(32) HD3 ARG 36 - HG2 ARG 65 OK 35 76 - 47 - 1.8/1166=5, 1175=4...(25) HD3 ARG 36 - HG3 ARG 65 OK 35 76 - 47 - 1.8/1166=5, 1176=5...(25) HD3 ARG 63 - HG2 ARG 36 OK 29 87 - 33 - 2097/3.0=3, ~2088=3...(18) HD3 ARG 63 - HG3 ARG 36 OK 29 87 - 33 - 2097/3.0=3, ~2088=3...(18) HD3 ARG 31 - HG2 ARG 65 OK 22 100 - 23 - 2197=2, 2155/2.9=2...(11) HD3 ARG 31 - HG3 ARG 65 OK 22 100 - 23 - 2197=2, 2155/2.9=2...(11) HD2 ARG 31 - HG2 ARG 65 OK 22 100 - 23 - 2197=2, 2155/2.9=2...(11) HD2 ARG 31 - HG3 ARG 65 OK 22 100 - 23 - 2197=2, 2155/2.9=2...(11) HD2 ARG 66 - HG2 ARG 65 OK 14 100 - 14 - 5.9/6896=2, 2197=1...(7) HD2 ARG 66 - HG3 ARG 65 OK 14 100 - 14 - 5.9/6896=2, 2197=1...(7) HD3 ARG 63 - HG2 ARG 65 OK 13 100 - 13 - 2155/2.9=1, 2164/2.9=1...(4) HD3 ARG 63 - HG3 ARG 65 OK 13 100 - 13 - 2155/2.9=1, 2164/2.9=1...(4) HD3 ARG 31 - HG3 ARG 36 lone 5 87 - 6 - HD3 ARG 31 - HG2 ARG 36 lone 5 87 - 6 - HD2 ARG 31 - HG2 ARG 36 lone 5 86 - 6 - HD2 ARG 31 - HG3 ARG 36 lone 5 86 - 6 - HD2 ARG 66 - HG3 ARG 36 lone 4 87 - 5 - HD2 ARG 66 - HG2 ARG 36 lone 4 87 - 5 - HB2 HIS 3 - HG3 ARG 65 lone 2 97 - 2 - HB2 HIS 3 - HG2 ARG 65 lone 2 97 - 2 - HB2 HIS 3 - HG3 ARG 36 lone 1 82 - 1 - HB2 HIS 3 - HG2 ARG 36 lone 1 82 - 1 - Peak 2174 from cnoeabs.peaks (8.20, 1.56, 27.30 ppm; 4.81 A): 2 out of 24 assignments used, quality = 1.00: * H ARG 66 + HG2 ARG 65 OK 100 100 - 100 - 4.8=99, 6893/3.9=29...(8) H ARG 66 + HG3 ARG 65 OK 99 100 - 100 - 4.8=99, 6893/3.9=29...(8) H ARG 66 - HG2 ARG 36 OK 35 87 - 40 - 3.6/2144=7, 6907/4.9=7...(10) H ARG 66 - HG3 ARG 36 OK 35 87 - 40 - 3.6/2144=7, 6907/4.9=7...(10) H LYS 84 - HG2 ARG 65 OK 19 98 - 19 - 6890/4.9=5, 2156/2.9=4...(5) H LYS 84 - HG3 ARG 65 OK 19 98 - 19 - 6890/4.9=5, 2156/2.9=4...(5) H LEU 20 - HG2 ARG 65 OK 16 99 - 15 - 6890/4.9=3, 2156/2.9=3...(4) H LEU 20 - HG3 ARG 65 OK 15 99 - 15 - 6890/4.9=3, 2156/2.9=3...(4) H LEU 20 - HG2 ARG 36 poor 9 85 - 11 - 6159/3.9=4, 4.7/7828=1 H LEU 20 - HG3 ARG 36 poor 9 85 - 11 - 6159/3.9=4, 4.7/7828=1 H GLY 52 - HG2 ARG 65 lone 9 98 - 9 - 2156/2.9=2, 6890/4.9=2...(4) H GLY 52 - HG3 ARG 65 lone 9 98 - 9 - 2156/2.9=2, 6890/4.9=2...(4) H THR 30 - HG2 ARG 65 lone 6 71 - 8 - 6890/4.9=2, 2147/3.9=2...(4) H THR 30 - HG3 ARG 65 lone 6 71 - 8 - 6890/4.9=2, 2147/3.9=2...(4) HE22 GLN 71 - HG2 ARG 65 lone 4 60 - 6 - 2156/2.9=1, 2147/3.9=1 HE22 GLN 71 - HG3 ARG 65 lone 4 60 - 6 - 2156/2.9=1, 2147/3.9=1 H LYS 84 - HG2 ARG 36 lone 4 83 - 5 - H LYS 84 - HG3 ARG 36 lone 4 83 - 5 - H THR 30 - HG2 ARG 36 lone 3 55 - 6 - 7661/3.0=1, 6355/3.0=1 H THR 30 - HG3 ARG 36 lone 3 55 - 6 - 7661/3.0=1, 6355/3.0=1 H GLY 52 - HG3 ARG 36 lone 3 83 - 4 - H GLY 52 - HG2 ARG 36 lone 3 83 - 4 - HE22 GLN 71 - HG2 ARG 36 lone 1 46 - 2 - HE22 GLN 71 - HG3 ARG 36 lone 1 46 - 2 - Peak 2175 from cnoeabs.peaks (8.10, 1.56, 27.30 ppm; 3.65 A): 4 out of 16 assignments used, quality = 0.99: H ARG 65 + HG2 ARG 65 OK 83 100 - 83 - 4.9=41, 2139/3.9=22...(18) * H ARG 65 + HG3 ARG 65 OK 83 100 - 83 - 4.9=41, 2139/3.9=22...(18) H ARG 65 + HG3 ARG 36 OK 46 89 - 52 - 6887=8, 6877/3.8=7...(19) H ARG 65 + HG2 ARG 36 OK 46 89 - 52 - 6887=8, 6877/3.8=7...(19) H GLU 14 - HG3 ARG 65 OK 13 96 - 14 - 2148/2.9=3, 2157/2.9=3...(5) H GLU 14 - HG2 ARG 65 OK 13 96 - 14 - 2148/2.9=3, 2157/2.9=3...(5) H ASP 18 - HG3 ARG 65 lone 7 71 - 9 - 6892/4.8=2, 2148/2.9=2 H ASP 18 - HG2 ARG 65 lone 7 71 - 9 - 6892/4.8=2, 2148/2.9=2 H ALA 39 - HG3 ARG 36 lone 5 50 - 10 - 1124/3.9=4, 4.6/7958=2...(4) H ALA 39 - HG2 ARG 36 lone 5 50 - 10 - 1124/3.9=4, 4.6/7958=2...(4) H ALA 39 - HG3 ARG 65 lone 5 63 - 8 - 4.6/7958=2 H ALA 39 - HG2 ARG 65 lone 5 63 - 7 - 4.6/7958=2 H ASP 18 - HG2 ARG 36 lone 2 57 - 4 - 4.1/9022=1 H ASP 18 - HG3 ARG 36 lone 2 57 - 4 - 4.1/9022=1 H GLU 14 - HG2 ARG 36 lone 2 81 - 2 - H GLU 14 - HG3 ARG 36 lone 2 81 - 2 - Peak 2176 from cnoeabs.peaks (3.84, 1.56, 27.30 ppm; 3.37 A): 4 out of 28 assignments used, quality = 0.99: * HA ARG 65 + HG3 ARG 65 OK 86 100 - 86 - 3.9=65, 2139/4.9=13...(16) HA ARG 65 + HG2 ARG 65 OK 86 100 - 86 - 3.9=65, 2139/4.9=13...(16) HA ARG 65 + HG2 ARG 36 OK 51 89 - 57 - 2144=8, 2144/1.8=6...(28) HA ARG 65 + HG3 ARG 36 OK 51 89 - 57 - 2144=8, 2144/1.8=6...(28) HA3 GLY 58 - HG2 ARG 65 OK 12 100 - 12 - 2149/2.9=3, 2158/2.9=2...(5) HA3 GLY 58 - HG3 ARG 65 OK 12 100 - 12 - 2149/2.9=3, 2158/2.9=2...(5) HA GLU 40 - HG3 ARG 65 OK 11 65 - 18 - 4.1/7951=2, 2149/2.9=2...(6) HA GLU 40 - HG2 ARG 65 OK 11 65 - 17 - 4.1/7951=2, 2149/2.9=2...(6) HA GLN 71 - HG3 ARG 65 lone 7 90 - 7 - 2149/2.9=2, 2158/2.9=1 HA GLN 71 - HG2 ARG 65 lone 7 90 - 7 - 2149/2.9=2, 2158/2.9=1 HA GLU 40 - HG2 ARG 36 poor 7 52 - 13 - 4.1/7951=2, 3.0/7958=2...(4) HA GLU 40 - HG3 ARG 36 poor 7 52 - 13 - 4.1/7951=2, 3.0/7958=2...(4) HA THR 55 - HG3 ARG 36 lone 4 55 - 8 - ~8296=2, 3.2/8296=1 HA THR 55 - HG2 ARG 36 lone 4 55 - 8 - ~8296=2, 3.2/8296=1 HB3 SER 86 - HG3 ARG 65 lone 4 81 - 4 - HB3 SER 86 - HG2 ARG 65 lone 4 81 - 4 - HB2 SER 86 - HG3 ARG 65 lone 4 78 - 4 - HB2 SER 86 - HG2 ARG 65 lone 4 78 - 4 - HA THR 55 - HG3 ARG 65 lone 2 68 - 3 - HA THR 55 - HG2 ARG 65 lone 2 68 - 3 - HA3 GLY 58 - HG2 ARG 36 lone 2 88 - 2 - HA3 GLY 58 - HG3 ARG 36 lone 2 88 - 2 - HA GLN 71 - HG2 ARG 36 lone 1 75 - 1 - HA GLN 71 - HG3 ARG 36 lone 1 75 - 1 - HB3 SER 86 - HG3 ARG 36 lone 1 66 - 1 - HB3 SER 86 - HG2 ARG 36 lone 1 66 - 1 - HB2 SER 86 - HG2 ARG 36 lone 1 64 - 1 - HB2 SER 86 - HG3 ARG 36 lone 1 64 - 1 - Peak 2177 from cnoeabs.peaks (1.95, 1.56, 27.30 ppm; 3.24 A): 8 out of 64 assignments used, quality = 1.00: * HB2 ARG 65 + HG3 ARG 65 OK 100 100 - 100 - 2.9=100 HB2 ARG 65 + HG2 ARG 65 OK 100 100 - 100 - 2.9=100 HB3 ARG 36 + HG3 ARG 36 OK 55 55 - 100 - 3.0=100 HB3 ARG 36 + HG2 ARG 36 OK 55 55 - 100 - 3.0=100 HB2 ARG 65 + HG2 ARG 36 OK 52 89 - 59 - 2153=5, 2153/1.8=4...(35) HB2 ARG 65 + HG3 ARG 36 OK 52 89 - 59 - 2153=5, 2153/1.8=4...(35) HB3 LYS 80 + HG3 ARG 65 OK 49 99 - 50 - 3.5/2697=4, 2159/2.9=3...(22) HB3 LYS 80 + HG2 ARG 65 OK 49 99 - 50 - 3.5/2697=4, 2159/2.9=3...(22) HB3 ARG 36 - HG3 ARG 65 OK 31 68 - 46 - 3.0/1120=3, 3.6/1167=3...(29) HB3 ARG 36 - HG2 ARG 65 OK 31 68 - 45 - 3.0/1120=3, 3.6/1167=3...(29) HG3 PRO 43 - HG3 ARG 65 OK 24 100 - 24 - 2159/2.9=2, 2141/3.9=2...(9) HG3 PRO 43 - HG2 ARG 65 OK 24 100 - 24 - 2159/2.9=2, 2141/3.9=2...(9) HG3 PRO 11 - HG3 ARG 65 OK 22 100 - 22 - 8940=6, 8940/1.8=6...(5) HG3 PRO 11 - HG2 ARG 65 OK 22 100 - 22 - 8940/1.8=6, 8940=6...(5) HB3 LYS 80 - HG3 ARG 36 OK 21 86 - 24 - 3.5/2697=2, 3.0/2675=2...(8) HB3 LYS 80 - HG2 ARG 36 OK 21 86 - 24 - 3.5/2697=2, 3.0/2675=2...(8) HB3 ARG 63 - HG2 ARG 36 OK 15 55 - 28 - ~1164=2, ~1173=2...(16) HB3 ARG 63 - HG3 ARG 36 OK 15 55 - 28 - ~1164=2, ~1173=2...(16) HB2 ARG 63 - HG3 ARG 36 OK 14 52 - 28 - ~1164=2, ~1173=2...(16) HB2 ARG 63 - HG2 ARG 36 OK 14 52 - 28 - ~1164=2, ~1173=2...(16) HB3 ARG 63 - HG2 ARG 65 poor 10 68 - 15 - 4.7/8496=2, 6884/4.9=1 HB3 ARG 63 - HG3 ARG 65 poor 10 68 - 15 - 4.7/8496=2, 6884/4.9=1 HB2 ARG 63 - HG2 ARG 65 poor 9 65 - 14 - 4.7/8496=2, 6884/4.9=1 HB2 ARG 63 - HG3 ARG 65 poor 9 65 - 14 - 4.7/8496=2, 6884/4.9=1 HB VAL 81 - HG2 ARG 36 poor 9 72 - 13 - 2732/3.9=2, ~8322=1, ~8323=1 HB VAL 81 - HG3 ARG 36 poor 9 72 - 13 - 2732/3.9=2, ~8322=1, ~8323=1 HG2 GLU 13 - HG3 ARG 65 lone 9 89 - 10 - 126/4.9=1 HG2 GLU 13 - HG2 ARG 65 lone 9 89 - 10 - 126/4.9=1 HB VAL 69 - HG3 ARG 65 lone 8 98 - 9 - HB VAL 69 - HG2 ARG 65 lone 8 98 - 9 - HG3 PRO 11 - HG3 ARG 36 lone 7 88 - 8 - 8940=2, 8940/1.8=2 HG3 PRO 11 - HG2 ARG 36 lone 7 88 - 8 - 8940=2, 8940/1.8=2 HB2 GLU 13 - HG3 ARG 65 lone 6 63 - 9 - HB2 GLU 13 - HG2 ARG 65 lone 6 63 - 9 - HB VAL 69 - HG3 ARG 36 lone 4 85 - 5 - HB VAL 69 - HG2 ARG 36 lone 4 85 - 5 - HB VAL 81 - HG3 ARG 65 lone 4 87 - 4 - HB VAL 81 - HG2 ARG 65 lone 4 87 - 4 - HG3 PRO 43 - HG2 ARG 36 lone 3 88 - 4 - HG3 PRO 43 - HG3 ARG 36 lone 3 88 - 4 - QE MET 59 - HG2 ARG 36 lone 3 77 - 4 - QE MET 59 - HG3 ARG 36 lone 3 77 - 4 - QE MET 59 - HG3 ARG 65 lone 2 92 - 3 - QE MET 59 - HG2 ARG 65 lone 2 92 - 2 - HG2 GLU 75 - HG3 ARG 65 lone 2 95 - 2 - HG2 GLU 75 - HG2 ARG 65 lone 2 94 - 2 - HB2 GLU 75 - HG3 ARG 65 lone 2 81 - 2 - HB2 GLU 75 - HG2 ARG 65 lone 2 81 - 2 - HB2 GLU 75 - HG3 ARG 36 lone 1 66 - 2 - HB2 GLU 75 - HG2 ARG 36 lone 1 66 - 2 - HG2 GLU 13 - HG3 ARG 36 lone 1 74 - 1 - HG2 GLU 13 - HG2 ARG 36 lone 1 74 - 1 - HB2 GLU 13 - HG2 ARG 36 lone 1 50 - 2 - HB2 GLU 13 - HG3 ARG 36 lone 1 50 - 2 - QE MET 82 - HG3 ARG 65 lone 1 63 - 2 - QE MET 82 - HG2 ARG 65 lone 1 63 - 2 - HG2 GLU 75 - HG3 ARG 36 lone 1 80 - 1 - HG2 GLU 75 - HG2 ARG 36 lone 1 80 - 1 - HB3 HIS 4 - HG3 ARG 65 lone 1 71 - 1 - HB3 HIS 4 - HG2 ARG 65 lone 1 71 - 1 - QE MET 82 - HG3 ARG 36 lone 1 50 - 1 - QE MET 82 - HG2 ARG 36 lone 1 50 - 1 - HB3 HIS 4 - HG3 ARG 36 lone 0 57 - 1 - HB3 HIS 4 - HG2 ARG 36 lone 0 57 - 1 - Peak 2178 from cnoeabs.peaks (2.06, 1.56, 27.30 ppm; 3.41 A): 6 out of 52 assignments used, quality = 1.00: * HB3 ARG 65 + HG3 ARG 65 OK 100 100 - 100 - 2.9=100 HB3 ARG 65 + HG2 ARG 65 OK 100 100 - 100 - 2.9=100 HB3 ARG 65 + HG2 ARG 36 OK 58 89 - 65 - 2162=5, 1.8/2153=5...(40) HB3 ARG 65 + HG3 ARG 36 OK 58 89 - 65 - 2162=5, 1.8/2153=5...(40) HB2 LYS 80 + HG3 ARG 65 OK 52 96 - 55 - 3.5/2697=5, 2151/2.9=4...(32) HB2 LYS 80 + HG2 ARG 65 OK 52 96 - 55 - 3.5/2697=5, 2151/2.9=4...(32) HG3 GLU 56 - HG2 ARG 36 OK 30 70 - 44 - 1867/3.0=5, 8326/1.8=4...(23) HG3 GLU 56 - HG3 ARG 36 OK 30 70 - 44 - 1867/3.0=5, 8326/1.8=4...(23) HG2 PRO 43 - HG3 ARG 65 OK 29 100 - 29 - 2151/2.9=4, 2142/3.9=2...(11) HG2 PRO 43 - HG2 ARG 65 OK 29 100 - 29 - 2151/2.9=4, 2142/3.9=2...(11) HB3 PRO 43 - HG3 ARG 65 OK 28 90 - 31 - 2151/2.9=3, 2142/3.9=2...(9) HB3 PRO 43 - HG2 ARG 65 OK 28 90 - 31 - 2151/2.9=3, 2142/3.9=2...(9) HB2 LYS 80 - HG3 ARG 36 OK 23 81 - 28 - 3.5/2697=2, 3.0/2675=2...(11) HB2 LYS 80 - HG2 ARG 36 OK 23 81 - 28 - 3.5/2697=2, 3.0/2675=2...(11) HB3 GLU 40 - HG3 ARG 65 OK 19 81 - 23 - 3.0/7951=3, ~7951=2...(8) HB3 GLU 40 - HG2 ARG 65 OK 19 81 - 23 - 3.0/7951=3, ~7951=2...(8) HG LEU 41 - HG3 ARG 65 OK 16 85 - 19 - 2158/3.9=2, 2151/2.9=2...(10) HG LEU 41 - HG2 ARG 65 OK 16 85 - 19 - 2158/3.9=2, 2151/2.9=2...(10) HB3 ARG 25 - HG3 ARG 65 OK 14 68 - 20 - 653/3.0=1, 2151/2.9=1...(6) HB3 ARG 25 - HG2 ARG 65 OK 14 68 - 20 - 653/3.0=1, 2151/2.9=1...(6) HB3 GLU 40 - HG3 ARG 36 OK 12 66 - 18 - 3.0/7951=3, ~7951=2...(7) HB3 GLU 40 - HG2 ARG 36 OK 12 66 - 18 - 3.0/7951=3, ~7951=2...(7) HG3 GLU 13 - HG3 ARG 65 OK 11 96 - 12 - 133/4.9=2, 2151/2.9=1 HG3 GLU 13 - HG2 ARG 65 OK 11 96 - 12 - 133/4.9=2, 2151/2.9=1 HG3 GLU 56 - HG2 ARG 65 poor 10 85 - 11 - 8326/1.8=1, 8326=1 HG3 GLU 56 - HG3 ARG 65 poor 10 85 - 11 - 8326/1.8=1, 8326=1 HB3 GLU 13 - HG3 ARG 65 poor 7 65 - 11 - 119/4.9=1 HB3 GLU 13 - HG2 ARG 65 poor 7 65 - 11 - 119/4.9=1 HG LEU 41 - HG3 ARG 36 lone 6 70 - 8 - ~7820=1, ~7817=1 HG LEU 41 - HG2 ARG 36 lone 6 70 - 8 - ~7820=1, ~7817=1 HB2 GLU 72 - HG3 ARG 65 lone 6 97 - 6 - HB2 GLU 72 - HG2 ARG 65 lone 6 97 - 6 - HB3 LYS 26 - HG3 ARG 65 lone 5 97 - 5 - HB3 LYS 26 - HG2 ARG 65 lone 5 97 - 5 - HB3 ARG 25 - HG3 ARG 36 lone 5 55 - 9 - HB3 ARG 25 - HG2 ARG 36 lone 5 55 - 9 - HG2 PRO 43 - HG2 ARG 36 lone 4 88 - 4 - HG2 PRO 43 - HG3 ARG 36 lone 4 88 - 4 - HB3 PRO 43 - HG2 ARG 36 lone 3 75 - 4 - HB3 PRO 43 - HG3 ARG 36 lone 3 75 - 4 - HB3 LYS 26 - HG2 ARG 36 lone 2 84 - 2 - HB3 LYS 26 - HG3 ARG 36 lone 2 84 - 2 - HB2 MET 82 - HG3 ARG 65 lone 2 57 - 3 - HB2 MET 82 - HG2 ARG 65 lone 2 57 - 3 - HG3 GLU 13 - HG2 ARG 36 lone 1 81 - 2 - HG3 GLU 13 - HG3 ARG 36 lone 1 81 - 2 - HB3 GLU 13 - HG2 ARG 36 lone 1 52 - 3 - HB3 GLU 13 - HG3 ARG 36 lone 1 52 - 3 - HB2 GLU 72 - HG3 ARG 36 lone 1 84 - 1 - HB2 GLU 72 - HG2 ARG 36 lone 1 84 - 1 - HB2 MET 82 - HG2 ARG 36 lone 1 45 - 2 - HB2 MET 82 - HG3 ARG 36 lone 1 45 - 2 - Peak 2179 from cnoeabs.peaks (1.56, 1.56, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 65 + HG2 ARG 65 OK 100 100 - 100 HG3 ARG 65 + HG3 ARG 65 OK 100 100 - 100 HG2 ARG 36 + HG2 ARG 36 OK 74 74 - 100 HG3 ARG 36 + HG3 ARG 36 OK 74 74 - 100 Reference assignment not found: HG2 ARG 65 - HG3 ARG 65 Peak 2180 from cnoeabs.peaks (1.56, 1.56, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 ARG 65 + HG3 ARG 65 OK 100 100 - 100 HG2 ARG 65 + HG2 ARG 65 OK 100 100 - 100 HG2 ARG 36 + HG2 ARG 36 OK 75 75 - 100 HG3 ARG 36 + HG3 ARG 36 OK 75 75 - 100 Peak 2181 from cnoeabs.peaks (3.23, 1.56, 27.30 ppm; 3.03 A): 4 out of 16 assignments used, quality = 1.00: * HD2 ARG 65 + HG3 ARG 65 OK 100 100 - 100 - 3.0=100 HD2 ARG 65 + HG2 ARG 65 OK 100 100 - 100 - 3.0=100 HD3 ARG 36 + HG3 ARG 36 OK 75 75 - 100 - 3.0=100 HD3 ARG 36 + HG2 ARG 36 OK 75 75 - 100 - 3.0=100 HD2 ARG 65 - HG2 ARG 36 OK 44 89 - 50 - 2189=5, 2189/1.8=3...(27) HD2 ARG 65 - HG3 ARG 36 OK 44 89 - 50 - 2189=5, 2189/1.8=3...(27) HD3 ARG 36 - HG3 ARG 65 OK 43 90 - 48 - 1175=5, 1.8/1166=4...(22) HD3 ARG 36 - HG2 ARG 65 OK 43 90 - 48 - 1176=5, 1.8/1166=4...(22) HD2 ARG 25 - HG3 ARG 65 OK 27 100 - 27 - 2154/2.9=3, 2163/2.9=3...(11) HD3 ARG 25 - HG3 ARG 65 OK 27 100 - 27 - 2154/2.9=3, 2163/2.9=3...(11) HD2 ARG 25 - HG2 ARG 65 OK 27 100 - 27 - 2154/2.9=3, 2163/2.9=3...(10) HD3 ARG 25 - HG2 ARG 65 OK 27 100 - 27 - 2154/2.9=3, 2163/2.9=3...(10) HD2 ARG 25 - HG2 ARG 36 lone 7 89 - 7 - HD2 ARG 25 - HG3 ARG 36 lone 7 89 - 7 - HD3 ARG 25 - HG3 ARG 36 lone 7 89 - 7 - HD3 ARG 25 - HG2 ARG 36 lone 7 89 - 7 - Peak 2182 from cnoeabs.peaks (3.19, 1.56, 27.30 ppm; 3.12 A): 6 out of 28 assignments used, quality = 1.00: * HD3 ARG 65 + HG3 ARG 65 OK 100 100 - 100 - 3.0=100 HD3 ARG 65 + HG2 ARG 65 OK 100 100 - 100 - 3.0=100 HD3 ARG 36 + HG2 ARG 36 OK 61 61 - 100 - 3.0=100 HD3 ARG 36 + HG3 ARG 36 OK 61 61 - 100 - 3.0=100 HD3 ARG 65 + HG2 ARG 36 OK 46 89 - 52 - 2198=5, 2199/3.0=4...(32) HD3 ARG 65 + HG3 ARG 36 OK 46 89 - 52 - 2198=5, 2199/3.0=4...(32) HD3 ARG 36 - HG3 ARG 65 OK 36 76 - 47 - 1.8/1167=5, 1175=5...(25) HD3 ARG 36 - HG2 ARG 65 OK 36 76 - 47 - 1.8/1166=5, 1175=5...(25) HD3 ARG 63 - HG2 ARG 36 OK 29 89 - 33 - 2097/3.0=3, ~2088=3...(19) HD3 ARG 63 - HG3 ARG 36 OK 29 89 - 33 - 2097/3.0=3, ~2088=3...(19) HD3 ARG 31 - HG3 ARG 65 OK 22 100 - 23 - 2197=2, 2155/2.9=2...(11) HD3 ARG 31 - HG2 ARG 65 OK 22 100 - 23 - 2197=2, 2155/2.9=2...(11) HD2 ARG 31 - HG3 ARG 65 OK 22 100 - 23 - 2197=2, 2155/2.9=2...(11) HD2 ARG 31 - HG2 ARG 65 OK 22 100 - 23 - 2197=2, 2155/2.9=2...(11) HD2 ARG 66 - HG2 ARG 65 OK 14 100 - 14 - 5.9/6896=2, 2197=1...(7) HD2 ARG 66 - HG3 ARG 65 OK 14 100 - 14 - 5.9/6896=2, 2197=1...(7) HD3 ARG 63 - HG2 ARG 65 OK 13 100 - 13 - 2155/2.9=1, 2164/2.9=1...(4) HD3 ARG 63 - HG3 ARG 65 OK 13 100 - 13 - 2155/2.9=1, 2164/2.9=1...(4) HD3 ARG 31 - HG3 ARG 36 lone 5 88 - 6 - HD3 ARG 31 - HG2 ARG 36 lone 5 88 - 6 - HD2 ARG 31 - HG2 ARG 36 lone 5 88 - 6 - HD2 ARG 31 - HG3 ARG 36 lone 5 88 - 6 - HD2 ARG 66 - HG3 ARG 36 lone 4 89 - 5 - HD2 ARG 66 - HG2 ARG 36 lone 4 89 - 5 - HB2 HIS 3 - HG3 ARG 65 lone 2 97 - 2 - HB2 HIS 3 - HG2 ARG 65 lone 2 97 - 2 - HB2 HIS 3 - HG3 ARG 36 lone 1 84 - 1 - HB2 HIS 3 - HG2 ARG 36 lone 1 84 - 1 - Peak 2183 from cnoeabs.peaks (8.20, 1.56, 27.30 ppm; 4.81 A): 2 out of 24 assignments used, quality = 1.00: * H ARG 66 + HG3 ARG 65 OK 100 100 - 100 - 4.8=99, 6893/3.9=29...(8) H ARG 66 + HG2 ARG 65 OK 99 100 - 100 - 4.8=99, 6893/3.9=29...(8) H ARG 66 - HG2 ARG 36 OK 36 89 - 40 - 3.6/2144=7, 6907/4.9=7...(10) H ARG 66 - HG3 ARG 36 OK 36 89 - 40 - 3.6/2144=7, 6907/4.9=7...(10) H LYS 84 - HG2 ARG 65 OK 19 98 - 19 - 6890/4.9=5, 2156/2.9=4...(5) H LYS 84 - HG3 ARG 65 OK 19 98 - 19 - 6890/4.9=5, 2156/2.9=4...(5) H LEU 20 - HG2 ARG 65 OK 15 99 - 15 - 6890/4.9=3, 2156/2.9=3...(4) H LEU 20 - HG3 ARG 65 OK 15 99 - 15 - 6890/4.9=3, 2156/2.9=3...(4) H LEU 20 - HG2 ARG 36 poor 10 87 - 11 - 6159/3.9=4, 4.7/7828=1 H LEU 20 - HG3 ARG 36 poor 10 87 - 11 - 6159/3.9=4, 4.7/7828=1 H GLY 52 - HG2 ARG 65 lone 9 98 - 9 - 2156/2.9=2, 6890/4.9=2...(4) H GLY 52 - HG3 ARG 65 lone 9 98 - 9 - 2156/2.9=2, 6890/4.9=2...(4) H THR 30 - HG3 ARG 65 lone 6 71 - 8 - 6890/4.9=2, 2147/3.9=2...(4) H THR 30 - HG2 ARG 65 lone 6 71 - 8 - 6890/4.9=2, 2147/3.9=2...(4) H LYS 84 - HG2 ARG 36 lone 4 85 - 5 - H LYS 84 - HG3 ARG 36 lone 4 85 - 5 - HE22 GLN 71 - HG3 ARG 65 lone 4 60 - 6 - 2156/2.9=1, 2147/3.9=1 HE22 GLN 71 - HG2 ARG 65 lone 4 60 - 6 - 2156/2.9=1, 2147/3.9=1 H THR 30 - HG2 ARG 36 lone 3 57 - 6 - 7661/3.0=1, 6355/3.0=1 H THR 30 - HG3 ARG 36 lone 3 57 - 6 - 7661/3.0=1, 6355/3.0=1 H GLY 52 - HG3 ARG 36 lone 3 85 - 4 - H GLY 52 - HG2 ARG 36 lone 3 85 - 4 - HE22 GLN 71 - HG2 ARG 36 lone 1 48 - 2 - HE22 GLN 71 - HG3 ARG 36 lone 1 48 - 2 - Peak 2184 from cnoeabs.peaks (8.10, 3.23, 43.12 ppm; 4.97 A): 3 out of 12 assignments used, quality = 0.96: * H ARG 65 + HD2 ARG 65 OK 89 100 - 89 - 6.2=51, 2139/5.2=27...(13) H ARG 65 + HD2 ARG 25 OK 35 81 - 43 - 6888=9, 3.0/2145=8...(11) H ARG 65 + HD3 ARG 25 OK 35 81 - 43 - 6888=9, 3.0/2145=8...(11) H GLU 14 - HD2 ARG 65 OK 18 96 - 19 - 2148/3.4=6, 2157/3.4=5...(5) H ASP 18 - HD2 ARG 65 poor 8 71 - 11 - 2148/3.4=3, 2157/3.4=2...(4) H ALA 39 - HD2 ARG 65 lone 6 63 - 9 - 2148/3.4=2, 2157/3.4=1 H ASP 18 - HD3 ARG 25 lone 3 50 - 6 - ~311=2 H ASP 18 - HD2 ARG 25 lone 3 50 - 6 - ~311=2 H GLU 14 - HD3 ARG 25 lone 3 73 - 4 - H GLU 14 - HD2 ARG 25 lone 3 73 - 4 - H ALA 39 - HD3 ARG 25 lone 3 44 - 6 - 3.6/7548=2 H ALA 39 - HD2 ARG 25 lone 3 44 - 6 - 3.6/7548=2 Peak 2185 from cnoeabs.peaks (3.84, 3.23, 43.12 ppm; 4.36 A): 3 out of 21 assignments used, quality = 0.95: * HA ARG 65 + HD2 ARG 65 OK 85 100 - 85 - 5.2=59, 2139/6.2=14...(14) HA ARG 65 + HD2 ARG 25 OK 39 81 - 49 - 2145=10, 2145/1.8=8...(17) HA ARG 65 + HD3 ARG 25 OK 39 81 - 49 - 2145=10, 2145/1.8=8...(17) HA3 GLY 58 - HD2 ARG 65 OK 14 100 - 14 - 2149/3.4=4, 2158/3.4=3...(5) HA GLU 40 - HD2 ARG 65 OK 10 65 - 16 - 2149/3.4=2, 2158/3.4=2...(6) HA GLN 71 - HD2 ARG 65 lone 8 90 - 9 - 2149/3.4=2, 2158/3.4=2, ~8679=1 HB3 SER 86 - HD2 ARG 65 lone 5 81 - 6 - 2149/3.4=1 HB2 SER 86 - HD2 ARG 65 lone 5 78 - 6 - HA THR 55 - HD2 ARG 65 lone 3 68 - 4 - HA GLN 71 - HD3 ARG 25 lone 2 67 - 4 - 8662/6.2=2 HA GLN 71 - HD2 ARG 25 lone 2 67 - 4 - 8662/6.2=2 HA THR 55 - HD2 ARG 25 lone 2 48 - 5 - 1815/4.8=1 HA THR 55 - HD3 ARG 25 lone 2 48 - 5 - 1815/4.8=1 HA3 GLY 58 - HD2 ARG 25 lone 2 79 - 3 - HA3 GLY 58 - HD3 ARG 25 lone 2 79 - 3 - HA GLU 40 - HD2 ARG 25 lone 1 46 - 3 - HA GLU 40 - HD3 ARG 25 lone 1 46 - 3 - HB3 SER 86 - HD3 ARG 25 lone 1 58 - 2 - HB3 SER 86 - HD2 ARG 25 lone 1 58 - 2 - HB2 SER 86 - HD2 ARG 25 lone 1 56 - 2 - HB2 SER 86 - HD3 ARG 25 lone 1 56 - 2 - Peak 2186 from cnoeabs.peaks (1.95, 3.23, 43.12 ppm; 3.61 A): 1 out of 48 assignments used, quality = 1.00: * HB2 ARG 65 + HD2 ARG 65 OK 100 100 - 100 - 3.4=100 HB3 LYS 80 - HD2 ARG 65 OK 40 99 - 41 - 2159/3.4=4, 2653/3.0=3...(20) HB2 ARG 65 - HD3 ARG 25 OK 36 81 - 44 - 2154=6, 2154/1.8=5...(18) HB2 ARG 65 - HD2 ARG 25 OK 36 81 - 44 - 2154=6, 2154/1.8=5...(18) HB3 ARG 36 - HD2 ARG 65 OK 34 68 - 50 - 3.6/1169=4, 1.8/1133=3...(32) HG3 PRO 43 - HD2 ARG 65 OK 24 100 - 25 - 2159/3.4=2, 2.3/644=2...(11) HG3 PRO 11 - HD2 ARG 25 OK 23 80 - 29 - 68/3.0=4, 68/3.0=4...(11) HG3 PRO 11 - HD3 ARG 25 OK 23 80 - 29 - 68/3.0=4, 68/3.0=4...(11) HG3 PRO 11 - HD2 ARG 65 OK 20 100 - 21 - 8940/3.0=6, 8940/3.0=6 HG3 PRO 43 - HD2 ARG 25 OK 15 80 - 20 - 1525/3.8=3, 2.3/643=2...(8) HG3 PRO 43 - HD3 ARG 25 OK 15 80 - 20 - 1525/3.8=3, 2.3/643=2...(8) HB3 LYS 80 - HD2 ARG 25 OK 11 78 - 14 - 2646/4.8=2, 2649/3.8=1 HB3 LYS 80 - HD3 ARG 25 OK 11 78 - 14 - 2646/4.8=2, 2649/3.8=1 HB3 ARG 63 - HD2 ARG 65 poor 10 68 - 15 - ~2044=1, ~2082=1, ~2073=1 HB2 ARG 63 - HD2 ARG 65 poor 9 65 - 14 - ~2044=1, ~2082=1, ~2073=1 HG2 GLU 13 - HD2 ARG 65 lone 9 89 - 10 - 126/6.2=2, 125/3.4=1 HB VAL 69 - HD2 ARG 65 lone 7 98 - 7 - HB2 GLU 13 - HD2 ARG 65 lone 6 63 - 10 - 4.4/2184=1 HB3 ARG 36 - HD2 ARG 25 lone 4 48 - 9 - HB3 ARG 36 - HD3 ARG 25 lone 4 48 - 9 - HB VAL 81 - HD2 ARG 65 lone 3 87 - 3 - HB VAL 69 - HD2 ARG 25 lone 2 76 - 3 - 2646/4.8=1 HB VAL 69 - HD3 ARG 25 lone 2 76 - 3 - 2646/4.8=1 QE MET 59 - HD2 ARG 65 lone 2 92 - 3 - QE MET 59 - HD3 ARG 25 lone 2 69 - 3 - 1942/3.8=1 QE MET 59 - HD2 ARG 25 lone 2 69 - 3 - 1942/3.8=1 HB VAL 81 - HD2 ARG 25 lone 2 64 - 3 - HB VAL 81 - HD3 ARG 25 lone 2 64 - 3 - HB3 ARG 63 - HD3 ARG 25 lone 2 48 - 4 - HB3 ARG 63 - HD2 ARG 25 lone 2 48 - 4 - HB2 ARG 63 - HD2 ARG 25 lone 2 46 - 4 - HB2 ARG 63 - HD3 ARG 25 lone 2 46 - 4 - HG2 GLU 75 - HD2 ARG 65 lone 2 95 - 2 - HB2 GLU 75 - HD2 ARG 65 lone 1 81 - 2 - HG2 GLU 13 - HD2 ARG 25 lone 1 65 - 1 - HG2 GLU 13 - HD3 ARG 25 lone 1 65 - 1 - QE MET 82 - HD2 ARG 65 lone 1 63 - 1 - HG2 GLU 75 - HD3 ARG 25 lone 1 72 - 1 - HG2 GLU 75 - HD2 ARG 25 lone 1 72 - 1 - HB3 HIS 4 - HD2 ARG 65 lone 1 71 - 1 - HB2 GLU 13 - HD3 ARG 25 lone 1 44 - 1 - HB2 GLU 13 - HD2 ARG 25 lone 1 44 - 1 - HB2 GLU 75 - HD3 ARG 25 lone 1 58 - 1 - HB2 GLU 75 - HD2 ARG 25 lone 1 58 - 1 - QE MET 82 - HD2 ARG 25 lone 1 44 - 1 - QE MET 82 - HD3 ARG 25 lone 1 44 - 1 - HB3 HIS 4 - HD3 ARG 25 lone 0 50 - 1 - HB3 HIS 4 - HD2 ARG 25 lone 0 50 - 1 - Peak 2187 from cnoeabs.peaks (2.06, 3.23, 43.12 ppm; 3.61 A): 3 out of 39 assignments used, quality = 1.00: * HB3 ARG 65 + HD2 ARG 65 OK 100 100 - 100 - 3.4=100 HB3 ARG 25 + HD3 ARG 25 OK 46 48 - 96 - 3.8=89, 3.0/633=10...(23) HB3 ARG 25 + HD2 ARG 25 OK 46 48 - 96 - 3.8=89, 3.0/633=10...(23) HB2 LYS 80 - HD2 ARG 65 OK 39 96 - 41 - 2151/3.4=4, 2641/3.0=3...(16) HB3 ARG 65 - HD3 ARG 25 OK 33 81 - 41 - 1.8/2154=5, 2163=5...(13) HB3 ARG 65 - HD2 ARG 25 OK 33 81 - 41 - 1.8/2154=5, 2163=5...(13) HG2 PRO 43 - HD2 ARG 65 OK 26 100 - 26 - 2151/3.4=3, 1.8/2186=2...(12) HB3 PRO 43 - HD2 ARG 65 OK 24 90 - 27 - 2151/3.4=3, 1.8/644=2...(7) HB3 PRO 43 - HD2 ARG 25 OK 17 67 - 26 - 1508/4.8=3, 1509/3.8=3...(15) HB3 PRO 43 - HD3 ARG 25 OK 17 67 - 26 - 1508/4.8=3, 1509/3.8=3...(15) HG2 PRO 43 - HD3 ARG 25 OK 16 80 - 20 - 1516/4.8=3, 1517/3.8=3...(9) HG2 PRO 43 - HD2 ARG 25 OK 16 80 - 20 - 1516/4.8=3, 1517/3.8=3...(9) HG LEU 41 - HD2 ARG 65 OK 14 85 - 17 - ~7985=2, 2151/3.4=2...(8) HB3 ARG 25 - HD2 ARG 65 OK 13 68 - 20 - 1.8/644=3, 654=3...(7) HB3 GLU 40 - HD2 ARG 65 OK 12 81 - 15 - ~7951=2, ~7953=2...(5) HG3 GLU 13 - HD2 ARG 65 OK 10 96 - 10 - 133/6.2=2, 2151/3.4=1 HB2 LYS 80 - HD3 ARG 25 poor 10 73 - 14 - 2634/4.8=3, 2638/3.8=1 HB2 LYS 80 - HD2 ARG 25 poor 10 73 - 14 - 2634/4.8=3, 2638/3.8=1 HG3 GLU 56 - HD2 ARG 65 lone 8 85 - 9 - 8326/3.0=1, 8326/3.0=1 HB3 GLU 13 - HD2 ARG 65 poor 7 65 - 10 - 4.4/2184=1 HB3 LYS 26 - HD3 ARG 25 lone 7 75 - 9 - 4.0/682=1, 6265/6.2=1 HB3 LYS 26 - HD2 ARG 25 lone 7 75 - 9 - 4.0/682=1, 6265/6.2=1 HG3 GLU 56 - HD2 ARG 25 poor 6 62 - 10 - 8309/4.8=2, 1866/3.8=2 HG3 GLU 56 - HD3 ARG 25 poor 6 62 - 10 - 8309/4.8=2, 1866/3.8=2 HB2 GLU 72 - HD2 ARG 65 lone 4 97 - 4 - HB3 LYS 26 - HD2 ARG 65 lone 4 97 - 4 - HG LEU 41 - HD2 ARG 25 lone 2 62 - 3 - HG LEU 41 - HD3 ARG 25 lone 2 62 - 3 - HB2 MET 82 - HD2 ARG 65 lone 1 57 - 2 - HG3 GLU 13 - HD3 ARG 25 lone 1 73 - 2 - HG3 GLU 13 - HD2 ARG 25 lone 1 73 - 2 - HB3 GLU 40 - HD2 ARG 25 lone 1 58 - 2 - HB3 GLU 40 - HD3 ARG 25 lone 1 58 - 2 - HB2 GLU 72 - HD2 ARG 25 lone 1 75 - 1 - HB2 GLU 72 - HD3 ARG 25 lone 1 75 - 1 - HB3 GLU 13 - HD3 ARG 25 lone 1 46 - 2 - HB3 GLU 13 - HD2 ARG 25 lone 1 46 - 2 - HB2 MET 82 - HD3 ARG 25 lone 0 39 - 1 - HB2 MET 82 - HD2 ARG 25 lone 0 39 - 1 - Peak 2188 from cnoeabs.peaks (1.56, 3.23, 43.12 ppm; 3.08 A): 2 out of 18 assignments used, quality = 1.00: * HG2 ARG 65 + HD2 ARG 65 OK 100 100 - 100 - 3.0=100 HG3 ARG 65 + HD2 ARG 65 OK 100 100 - 100 - 3.0=100 HG2 ARG 36 - HD2 ARG 65 OK 44 89 - 50 - 3.0/1169=4, 2181=3...(30) HG3 ARG 36 - HD2 ARG 65 OK 44 89 - 50 - 3.0/1169=4, 2181=3...(30) HD2 LYS 80 - HD2 ARG 65 OK 26 100 - 26 - 2683/3.4=2, ~2697=2...(10) HG2 ARG 65 - HD2 ARG 25 OK 22 81 - 28 - 2.9/2154=3, 2.9/2163=3...(10) HG2 ARG 65 - HD3 ARG 25 OK 22 81 - 28 - 2.9/2154=3, 2.9/2163=3...(10) HG3 ARG 65 - HD2 ARG 25 OK 22 81 - 28 - 2.9/2154=3, 2.9/2163=3...(10) HG3 ARG 65 - HD3 ARG 25 OK 22 81 - 28 - 2.9/2154=3, 2.9/2163=3...(10) HD2 LYS 80 - HD2 ARG 25 lone 6 81 - 7 - HD2 LYS 80 - HD3 ARG 25 lone 6 81 - 7 - HG3 ARG 36 - HD3 ARG 25 lone 5 65 - 8 - HG2 ARG 36 - HD3 ARG 25 lone 5 65 - 8 - HG2 ARG 36 - HD2 ARG 25 lone 5 65 - 8 - HG3 ARG 36 - HD2 ARG 25 lone 5 65 - 8 - HB3 LEU 35 - HD2 ARG 65 lone 1 71 - 2 - HB3 LEU 35 - HD2 ARG 25 lone 1 50 - 2 - HB3 LEU 35 - HD3 ARG 25 lone 1 50 - 2 - Peak 2189 from cnoeabs.peaks (1.56, 3.23, 43.12 ppm; 3.08 A): 2 out of 18 assignments used, quality = 1.00: * HG3 ARG 65 + HD2 ARG 65 OK 100 100 - 100 - 3.0=100 HG2 ARG 65 + HD2 ARG 65 OK 100 100 - 100 - 3.0=100 HG2 ARG 36 - HD2 ARG 65 OK 45 90 - 50 - 3.0/1169=4, 2181=3...(30) HG3 ARG 36 - HD2 ARG 65 OK 45 90 - 50 - 3.0/1169=4, 2181=3...(30) HD2 LYS 80 - HD2 ARG 65 OK 26 100 - 26 - 2683/3.4=2, ~2697=2...(10) HG3 ARG 65 - HD2 ARG 25 OK 22 81 - 28 - 2.9/2154=3, 2.9/2163=3...(10) HG3 ARG 65 - HD3 ARG 25 OK 22 81 - 28 - 2.9/2154=3, 2.9/2163=3...(10) HG2 ARG 65 - HD2 ARG 25 OK 22 81 - 28 - 2.9/2154=3, 2.9/2163=3...(10) HG2 ARG 65 - HD3 ARG 25 OK 22 81 - 28 - 2.9/2154=3, 2.9/2163=3...(10) HD2 LYS 80 - HD2 ARG 25 lone 6 81 - 7 - HD2 LYS 80 - HD3 ARG 25 lone 6 81 - 7 - HG2 ARG 36 - HD2 ARG 25 lone 5 67 - 8 - HG2 ARG 36 - HD3 ARG 25 lone 5 67 - 8 - HG3 ARG 36 - HD3 ARG 25 lone 5 67 - 8 - HG3 ARG 36 - HD2 ARG 25 lone 5 67 - 8 - HB3 LEU 35 - HD2 ARG 65 lone 1 68 - 2 - HB3 LEU 35 - HD2 ARG 25 lone 1 48 - 2 - HB3 LEU 35 - HD3 ARG 25 lone 1 48 - 2 - Peak 2190 from cnoeabs.peaks (3.23, 3.23, 43.12 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 65 + HD2 ARG 65 OK 100 100 - 100 HD3 ARG 25 + HD3 ARG 25 OK 81 81 - 100 HD2 ARG 25 + HD2 ARG 25 OK 81 81 - 100 Peak 2191 from cnoeabs.peaks (3.19, 3.23, 43.12 ppm; 2.40 A): 1 out of 21 assignments used, quality = 1.00: * HD3 ARG 65 + HD2 ARG 65 OK 100 100 - 100 - 1.8=100 HD3 ARG 36 - HD2 ARG 65 OK 18 76 - 24 - 1.8/1169=4, ~1169=2...(11) HD3 ARG 65 - HD2 ARG 25 poor 10 81 - 12 - 3.4/2154=1, 3.4/2163=1 HD3 ARG 65 - HD3 ARG 25 poor 10 81 - 12 - 3.4/2154=1, 3.4/2163=1 HD3 ARG 31 - HD2 ARG 65 lone 9 100 - 9 - HD2 ARG 31 - HD2 ARG 65 lone 8 100 - 9 - HD2 ARG 66 - HD2 ARG 65 lone 6 100 - 6 - HD3 ARG 63 - HD2 ARG 65 lone 6 100 - 6 - HD3 ARG 36 - HD3 ARG 25 lone 2 54 - 3 - HD3 ARG 36 - HD2 ARG 25 lone 2 54 - 3 - HD3 ARG 63 - HD2 ARG 25 lone 1 80 - 2 - HD3 ARG 63 - HD3 ARG 25 lone 1 80 - 2 - HB2 HIS 3 - HD2 ARG 65 lone 1 97 - 1 - HD3 ARG 31 - HD3 ARG 25 lone 1 80 - 1 - HD3 ARG 31 - HD2 ARG 25 lone 1 80 - 1 - HD2 ARG 66 - HD2 ARG 25 lone 1 81 - 1 - HD2 ARG 66 - HD3 ARG 25 lone 1 81 - 1 - HD2 ARG 31 - HD3 ARG 25 lone 1 79 - 1 - HD2 ARG 31 - HD2 ARG 25 lone 1 79 - 1 - HB2 HIS 3 - HD2 ARG 25 lone 0 75 - 0 - HB2 HIS 3 - HD3 ARG 25 lone 0 75 - 0 - Peak 2193 from cnoeabs.peaks (8.10, 3.19, 43.12 ppm; 5.48 A): 4 out of 16 assignments used, quality = 1.00: * H ARG 65 + HD3 ARG 65 OK 96 100 - 96 - 6.2=69, 2139/5.2=32...(17) H ARG 65 + HD2 ARG 66 OK 51 96 - 54 - 6892/5.9=23, 3.6/8535=8...(12) H ARG 65 + HD3 ARG 31 OK 50 97 - 52 - 6889=7, 3.0/2146=6...(17) H ARG 65 + HD2 ARG 31 OK 50 96 - 52 - 6889=7, 3.0/2146=6...(17) H GLU 14 - HD3 ARG 65 OK 22 96 - 23 - 2148/3.4=7, 2157/3.4=6...(5) H ASP 18 - HD3 ARG 65 OK 10 71 - 14 - 2148/3.4=3, 2157/3.4=2...(7) H ASP 18 - HD2 ARG 66 poor 8 64 - 12 - 6892/5.9=3, 3.0/8535=2...(5) H GLU 14 - HD2 ARG 66 lone 7 89 - 8 - 6892/5.9=4 H ALA 39 - HD3 ARG 65 poor 7 63 - 10 - 2148/3.4=2, 2157/3.4=2 H ASP 18 - HD3 ARG 31 lone 5 65 - 8 - 3.0/8535=1, ~7362=1, ~8535=1 H ASP 18 - HD2 ARG 31 lone 5 64 - 8 - 3.0/8535=1, ~7362=1, ~8535=1 H GLU 14 - HD3 ARG 31 lone 5 90 - 5 - H GLU 14 - HD2 ARG 31 lone 5 89 - 5 - H ALA 39 - HD2 ARG 66 lone 3 56 - 6 - H ALA 39 - HD3 ARG 31 lone 3 57 - 5 - H ALA 39 - HD2 ARG 31 lone 3 57 - 5 - Peak 2194 from cnoeabs.peaks (3.84, 3.19, 43.12 ppm; 4.23 A): 3 out of 28 assignments used, quality = 0.94: * HA ARG 65 + HD3 ARG 65 OK 85 100 - 85 - 5.2=54, 2145/1.8=13...(16) HA ARG 65 + HD3 ARG 31 OK 37 97 - 39 - 2146=6, 2146/1.8=5...(16) HA ARG 65 + HD2 ARG 31 OK 37 96 - 39 - 2146=6, 2146/1.8=5...(16) HA ARG 65 - HD2 ARG 66 OK 26 96 - 27 - 6893/5.9=13, 2146=4...(5) HA3 GLY 58 - HD3 ARG 65 OK 14 100 - 14 - 2149/3.4=4, 2158/3.4=3...(6) HA3 GLY 58 - HD2 ARG 66 OK 13 95 - 13 - 1889/2.9=3, ~8559=2...(5) HA GLU 40 - HD3 ARG 65 OK 11 65 - 16 - 2149/3.4=2, 2158/3.4=2...(7) HA GLN 71 - HD3 ARG 65 lone 8 90 - 9 - 2149/3.4=2, 2158/3.4=2, ~8679=1 HA THR 55 - HD2 ARG 66 lone 5 61 - 9 - ~6718=2, 1818/2.9=2, ~8283=2 HB3 SER 86 - HD3 ARG 65 lone 5 81 - 6 - HA3 GLY 58 - HD3 ARG 31 lone 5 96 - 5 - 8359/6.0=1 HA3 GLY 58 - HD2 ARG 31 lone 5 95 - 5 - 8359/6.0=1 HB2 SER 86 - HD3 ARG 65 lone 5 78 - 6 - HA GLN 71 - HD2 ARG 66 lone 4 83 - 4 - HA THR 55 - HD3 ARG 65 lone 3 68 - 5 - HA THR 55 - HD3 ARG 31 lone 2 62 - 3 - HA THR 55 - HD2 ARG 31 lone 2 62 - 3 - HA GLU 40 - HD2 ARG 66 lone 2 59 - 3 - HA GLN 71 - HD3 ARG 31 lone 2 84 - 2 - HA GLN 71 - HD2 ARG 31 lone 2 84 - 2 - HA GLU 40 - HD3 ARG 31 lone 1 60 - 2 - HA GLU 40 - HD2 ARG 31 lone 1 59 - 2 - HB3 SER 86 - HD2 ARG 66 lone 1 73 - 1 - HB2 SER 86 - HD2 ARG 66 lone 1 71 - 1 - HB3 SER 86 - HD3 ARG 31 lone 1 74 - 1 - HB3 SER 86 - HD2 ARG 31 lone 1 74 - 1 - HB2 SER 86 - HD3 ARG 31 lone 1 72 - 1 - HB2 SER 86 - HD2 ARG 31 lone 1 71 - 1 - Peak 2195 from cnoeabs.peaks (1.95, 3.19, 43.12 ppm; 3.70 A): 1 out of 64 assignments used, quality = 1.00: * HB2 ARG 65 + HD3 ARG 65 OK 100 100 - 100 - 3.4=100 HB3 LYS 80 - HD3 ARG 65 OK 43 99 - 44 - 2159/3.4=4, 1.8/2196=3...(26) HB3 ARG 36 - HD3 ARG 65 OK 35 68 - 51 - 3.6/2199=4, 3.0/2198=3...(32) HB2 ARG 65 - HD3 ARG 31 OK 33 97 - 34 - 2155=4, 2155/1.8=4...(13) HB2 ARG 65 - HD2 ARG 31 OK 32 96 - 34 - 2155=4, 2155/1.8=4...(13) HB3 ARG 63 - HD3 ARG 31 OK 30 62 - 48 - 3.0/2082=5, 3.0/2073=5...(26) HB3 ARG 63 - HD2 ARG 31 OK 29 62 - 48 - 3.0/2082=5, 3.0/2073=5...(26) HB2 ARG 63 - HD3 ARG 31 OK 28 60 - 48 - 3.0/2082=5, 3.0/2073=5...(26) HB2 ARG 63 - HD2 ARG 31 OK 28 59 - 48 - 3.0/2082=5, 3.0/2073=5...(26) HG3 PRO 43 - HD3 ARG 65 OK 27 100 - 27 - 2159/3.4=2, 1.8/2196=2...(12) HG3 PRO 11 - HD3 ARG 65 OK 23 100 - 23 - 8940/3.0=7, 8940/3.0=6 HB2 ARG 65 - HD2 ARG 66 OK 19 96 - 20 - 6894/5.9=4, 2155=3...(7) HG3 PRO 11 - HD2 ARG 66 OK 15 95 - 16 - 68/3.7=2, ~8518=1...(7) HB3 ARG 63 - HD3 ARG 65 OK 13 68 - 20 - 4.7/6869=2, 3.0/2082=2...(8) HB2 ARG 63 - HD3 ARG 65 OK 13 65 - 20 - 4.7/6869=2, 3.0/2082=2...(8) HB3 LYS 80 - HD3 ARG 31 poor 10 95 - 10 - 2654/3.0=1 HB3 LYS 80 - HD2 ARG 31 poor 10 94 - 10 - 2654/3.0=1 HG2 GLU 13 - HD3 ARG 65 poor 9 89 - 10 - 126/6.2=2, 125/3.4=1 HB VAL 69 - HD3 ARG 65 lone 8 98 - 8 - HB3 ARG 63 - HD2 ARG 66 poor 7 61 - 11 - 4.7/6869=2, ~8518=1, 3.0/2044=1 HG3 PRO 11 - HD3 ARG 31 lone 7 96 - 7 - 68/3.5=1, 68/3.5=1 HB2 GLU 13 - HD3 ARG 65 poor 7 63 - 10 - HG3 PRO 11 - HD2 ARG 31 lone 7 96 - 7 - 68/3.5=1, 68/3.5=1 HB2 ARG 63 - HD2 ARG 66 poor 7 59 - 11 - 4.7/6869=2, ~8518=1, 3.0/2044=1 HB3 ARG 36 - HD2 ARG 31 lone 4 62 - 7 - HB3 ARG 36 - HD3 ARG 31 lone 4 62 - 7 - HB3 LYS 80 - HD2 ARG 66 lone 4 94 - 4 - HB3 ARG 36 - HD2 ARG 66 lone 3 61 - 5 - HB VAL 81 - HD3 ARG 65 lone 3 87 - 4 - QE MET 59 - HD3 ARG 65 lone 2 92 - 2 - HB3 HIS 4 - HD2 ARG 66 lone 2 64 - 3 - 4.0/6004=1 QE MET 59 - HD2 ARG 66 lone 2 85 - 2 - HG3 PRO 43 - HD2 ARG 66 lone 2 95 - 2 - HG2 GLU 75 - HD3 ARG 65 lone 2 95 - 2 - QE MET 82 - HD2 ARG 66 lone 2 56 - 3 - 2792/5.5=1 HB VAL 69 - HD3 ARG 31 lone 2 93 - 2 - HB VAL 69 - HD2 ARG 31 lone 2 93 - 2 - HG2 GLU 13 - HD3 ARG 31 lone 2 83 - 2 - HG2 GLU 13 - HD2 ARG 31 lone 2 82 - 2 - HB2 GLU 75 - HD3 ARG 65 lone 2 81 - 2 - HB VAL 69 - HD2 ARG 66 lone 2 92 - 2 - HG3 PRO 43 - HD3 ARG 31 lone 1 96 - 1 - HG3 PRO 43 - HD2 ARG 31 lone 1 96 - 1 - HG2 GLU 13 - HD2 ARG 66 lone 1 81 - 2 - HB2 GLU 13 - HD3 ARG 31 lone 1 57 - 2 - HB2 GLU 13 - HD2 ARG 31 lone 1 57 - 2 - HB3 HIS 4 - HD3 ARG 65 lone 1 71 - 1 - HB2 GLU 13 - HD2 ARG 66 lone 1 56 - 2 - QE MET 82 - HD3 ARG 65 lone 1 63 - 2 - HB VAL 81 - HD3 ARG 31 lone 1 81 - 1 - HB VAL 81 - HD2 ARG 31 lone 1 80 - 1 - HG2 GLU 75 - HD2 ARG 66 lone 1 88 - 1 - HB VAL 81 - HD2 ARG 66 lone 1 79 - 1 - HB3 HIS 4 - HD3 ARG 31 lone 1 65 - 1 - HB3 HIS 4 - HD2 ARG 31 lone 1 64 - 1 - QE MET 59 - HD3 ARG 31 lone 1 86 - 1 - QE MET 59 - HD2 ARG 31 lone 1 85 - 1 - HG2 GLU 75 - HD3 ARG 31 lone 1 89 - 1 - HG2 GLU 75 - HD2 ARG 31 lone 1 88 - 1 - HB2 GLU 75 - HD2 ARG 66 lone 1 73 - 1 - HB2 GLU 75 - HD3 ARG 31 lone 1 74 - 1 - HB2 GLU 75 - HD2 ARG 31 lone 1 74 - 1 - QE MET 82 - HD3 ARG 31 lone 0 57 - 1 - QE MET 82 - HD2 ARG 31 lone 0 57 - 1 - Peak 2196 from cnoeabs.peaks (2.06, 3.19, 43.12 ppm; 3.95 A): 2 out of 52 assignments used, quality = 1.00: * HB3 ARG 65 + HD3 ARG 65 OK 100 100 - 100 - 3.4=100 HB2 LYS 80 + HD3 ARG 65 OK 47 96 - 49 - 2151/3.4=5, 2641/3.0=4...(31) HB3 ARG 65 - HD3 ARG 31 OK 37 97 - 39 - 2164=5, 1.8/2155=4...(13) HB3 ARG 65 - HD2 ARG 31 OK 37 96 - 39 - 2164=5, 1.8/2155=4...(13) HG2 PRO 43 - HD3 ARG 65 OK 32 100 - 32 - 2151/3.4=4, 1.8/2195=2...(19) HB3 PRO 43 - HD3 ARG 65 OK 31 90 - 35 - 2151/3.4=4, 2142/5.2=2...(21) HB3 ARG 65 - HD2 ARG 66 OK 21 96 - 22 - 4.3/6899=4, 2164=3...(10) HB3 ARG 25 - HD3 ARG 65 OK 21 68 - 30 - 654/1.8=3, 3.8/2199=2...(10) HG LEU 41 - HD3 ARG 65 OK 17 85 - 20 - ~7985=2, 2164=2...(10) HB3 GLU 40 - HD3 ARG 65 OK 15 81 - 19 - ~7951=2, ~7953=2...(7) HG3 GLU 13 - HD3 ARG 65 OK 12 96 - 12 - 133/6.2=2, 2151/3.4=1 HB2 LYS 80 - HD3 ARG 31 OK 11 90 - 12 - 2642/3.0=2 HB2 LYS 80 - HD2 ARG 31 OK 11 89 - 12 - 2642/3.0=2 HG3 GLU 56 - HD3 ARG 65 OK 10 85 - 12 - 8326/3.0=1, 8326/3.0=1 HB3 GLU 13 - HD3 ARG 65 poor 8 65 - 12 - 119/6.2=1 HB2 GLU 72 - HD2 ARG 66 lone 8 91 - 8 - ~8522=1 HB2 GLU 72 - HD3 ARG 65 lone 5 97 - 6 - HB2 LYS 80 - HD2 ARG 66 lone 4 89 - 5 - 6895/5.9=1 HG3 GLU 56 - HD2 ARG 66 lone 4 77 - 5 - ~8523=1 HB3 LYS 26 - HD3 ARG 65 lone 4 97 - 4 - HB3 LYS 26 - HD2 ARG 66 lone 3 91 - 3 - HG3 GLU 56 - HD3 ARG 31 lone 3 79 - 4 - 1864/6.0=1 HG3 GLU 56 - HD2 ARG 31 lone 3 78 - 4 - 1864/6.0=1 HG LEU 41 - HD3 ARG 31 lone 2 79 - 3 - HB3 ARG 25 - HD3 ARG 31 lone 2 62 - 4 - HG LEU 41 - HD2 ARG 31 lone 2 78 - 3 - HB3 ARG 25 - HD2 ARG 31 lone 2 62 - 4 - HG LEU 41 - HD2 ARG 66 lone 2 77 - 3 - HG2 PRO 43 - HD2 ARG 66 lone 2 95 - 2 - HB3 LYS 26 - HD3 ARG 31 lone 2 92 - 2 - HB3 LYS 26 - HD2 ARG 31 lone 2 92 - 2 - HB3 ARG 25 - HD2 ARG 66 lone 2 61 - 3 - HB2 MET 82 - HD2 ARG 66 lone 2 51 - 4 - HG3 GLU 13 - HD3 ARG 31 lone 2 90 - 2 - HG3 GLU 13 - HD2 ARG 31 lone 2 89 - 2 - HG3 GLU 13 - HD2 ARG 66 lone 2 89 - 2 - HB3 PRO 43 - HD2 ARG 66 lone 2 83 - 2 - HG2 PRO 43 - HD3 ARG 31 lone 2 96 - 2 - HG2 PRO 43 - HD2 ARG 31 lone 2 96 - 2 - HB3 GLU 40 - HD2 ARG 66 lone 2 73 - 2 - HB2 MET 82 - HD3 ARG 65 lone 2 57 - 3 - HB3 PRO 43 - HD3 ARG 31 lone 1 84 - 2 - HB3 PRO 43 - HD2 ARG 31 lone 1 84 - 2 - HB2 GLU 72 - HD3 ARG 31 lone 1 92 - 2 - HB3 GLU 13 - HD3 ARG 31 lone 1 60 - 2 - HB2 GLU 72 - HD2 ARG 31 lone 1 92 - 2 - HB3 GLU 13 - HD2 ARG 31 lone 1 59 - 2 - HB3 GLU 13 - HD2 ARG 66 lone 1 59 - 2 - HB3 GLU 40 - HD3 ARG 31 lone 1 74 - 2 - HB3 GLU 40 - HD2 ARG 31 lone 1 74 - 2 - HB2 MET 82 - HD3 ARG 31 lone 1 52 - 1 - HB2 MET 82 - HD2 ARG 31 lone 1 51 - 1 - Peak 2197 from cnoeabs.peaks (1.56, 3.19, 43.12 ppm; 3.11 A): 2 out of 24 assignments used, quality = 1.00: * HG2 ARG 65 + HD3 ARG 65 OK 100 100 - 100 - 3.0=100 HG3 ARG 65 + HD3 ARG 65 OK 100 100 - 100 - 3.0=100 HG2 ARG 36 - HD3 ARG 65 OK 45 89 - 51 - 3.0/2199=4, 2182=3...(32) HG3 ARG 36 - HD3 ARG 65 OK 45 89 - 51 - 3.0/2199=4, 2182=3...(32) HD2 LYS 80 - HD3 ARG 65 OK 28 100 - 28 - 2683/3.4=2, ~2697=2...(10) HG2 ARG 65 - HD3 ARG 31 OK 21 97 - 21 - 2.9/2155=2, 2.9/2164=2...(11) HG3 ARG 65 - HD3 ARG 31 OK 21 97 - 21 - 2.9/2155=2, 2.9/2164=2...(11) HG2 ARG 65 - HD2 ARG 31 OK 20 96 - 21 - 2.9/2155=2, 2.9/2164=2...(11) HG3 ARG 65 - HD2 ARG 31 OK 20 96 - 21 - 2.9/2155=2, 2.9/2164=2...(11) HG2 ARG 65 - HD2 ARG 66 OK 13 96 - 13 - 6896/5.9=2, 2.9/2155=1...(6) HG3 ARG 65 - HD2 ARG 66 OK 13 96 - 13 - 6896/5.9=2, 2.9/2155=1...(6) HD2 LYS 80 - HD3 ARG 31 lone 7 97 - 7 - 2687/3.0=1 HD2 LYS 80 - HD2 ARG 31 lone 6 96 - 6 - 2687/3.0=1 HG2 ARG 36 - HD2 ARG 31 lone 5 82 - 6 - HG3 ARG 36 - HD2 ARG 31 lone 5 82 - 6 - HG3 ARG 36 - HD3 ARG 31 lone 5 83 - 6 - HG2 ARG 36 - HD3 ARG 31 lone 5 83 - 6 - HG2 ARG 36 - HD2 ARG 66 lone 4 81 - 5 - HG3 ARG 36 - HD2 ARG 66 lone 4 81 - 5 - HD2 LYS 80 - HD2 ARG 66 lone 3 96 - 3 - HB3 LEU 35 - HD3 ARG 65 lone 2 71 - 3 - HB3 LEU 35 - HD2 ARG 66 lone 1 64 - 2 - HB3 LEU 35 - HD3 ARG 31 lone 0 65 - 1 - HB3 LEU 35 - HD2 ARG 31 lone 0 64 - 1 - Peak 2198 from cnoeabs.peaks (1.56, 3.19, 43.12 ppm; 3.11 A): 4 out of 24 assignments used, quality = 1.00: * HG3 ARG 65 + HD3 ARG 65 OK 100 100 - 100 - 3.0=100 HG2 ARG 65 + HD3 ARG 65 OK 100 100 - 100 - 3.0=100 HG2 ARG 36 + HD3 ARG 65 OK 46 90 - 51 - 3.0/2199=4, 2182=3...(32) HG3 ARG 36 + HD3 ARG 65 OK 46 90 - 51 - 3.0/2199=4, 2182=3...(32) HD2 LYS 80 - HD3 ARG 65 OK 28 100 - 28 - 2683/3.4=2, ~2697=2...(10) HG2 ARG 65 - HD3 ARG 31 OK 21 97 - 21 - 2.9/2155=2, 2.9/2164=2...(11) HG3 ARG 65 - HD3 ARG 31 OK 21 97 - 21 - 2.9/2155=2, 2.9/2164=2...(11) HG3 ARG 65 - HD2 ARG 31 OK 20 96 - 21 - 2.9/2155=2, 2.9/2164=2...(11) HG2 ARG 65 - HD2 ARG 31 OK 20 96 - 21 - 2.9/2155=2, 2.9/2164=2...(11) HG3 ARG 65 - HD2 ARG 66 OK 13 96 - 13 - 6896/5.9=2, 2.9/2155=1...(6) HG2 ARG 65 - HD2 ARG 66 OK 13 96 - 13 - 6896/5.9=2, 2.9/2155=1...(6) HD2 LYS 80 - HD3 ARG 31 lone 7 97 - 7 - 2687/3.0=1 HD2 LYS 80 - HD2 ARG 31 lone 6 96 - 6 - 2687/3.0=1 HG2 ARG 36 - HD2 ARG 31 lone 5 84 - 6 - HG3 ARG 36 - HD2 ARG 31 lone 5 84 - 6 - HG3 ARG 36 - HD3 ARG 31 lone 5 84 - 6 - HG2 ARG 36 - HD3 ARG 31 lone 5 84 - 6 - HG2 ARG 36 - HD2 ARG 66 lone 4 83 - 5 - HG3 ARG 36 - HD2 ARG 66 lone 4 83 - 5 - HD2 LYS 80 - HD2 ARG 66 lone 3 96 - 3 - HB3 LEU 35 - HD3 ARG 65 lone 2 68 - 3 - HB3 LEU 35 - HD2 ARG 66 lone 1 61 - 2 - HB3 LEU 35 - HD3 ARG 31 lone 0 62 - 1 - HB3 LEU 35 - HD2 ARG 31 lone 0 62 - 1 - Peak 2199 from cnoeabs.peaks (3.23, 3.19, 43.12 ppm; 2.40 A): 1 out of 16 assignments used, quality = 1.00: * HD2 ARG 65 + HD3 ARG 65 OK 100 100 - 100 - 1.8=100 HD3 ARG 36 - HD3 ARG 65 OK 21 90 - 24 - 1.8/1169=3, ~1169=2...(11) HD3 ARG 25 - HD3 ARG 65 OK 12 100 - 12 - 2154/3.4=1, 2163/3.4=1 HD2 ARG 25 - HD3 ARG 65 OK 12 100 - 12 - 2154/3.4=1, 2163/3.4=1 HD2 ARG 65 - HD3 ARG 31 lone 8 97 - 9 - HD2 ARG 65 - HD2 ARG 31 lone 8 96 - 9 - HD2 ARG 65 - HD2 ARG 66 lone 6 96 - 6 - HD3 ARG 36 - HD2 ARG 31 lone 2 84 - 3 - HD3 ARG 36 - HD3 ARG 31 lone 2 84 - 2 - HD3 ARG 36 - HD2 ARG 66 lone 1 83 - 1 - HD2 ARG 25 - HD2 ARG 66 lone 1 96 - 1 - HD3 ARG 25 - HD2 ARG 66 lone 1 96 - 1 - HD2 ARG 25 - HD3 ARG 31 lone 1 97 - 1 - HD3 ARG 25 - HD3 ARG 31 lone 1 97 - 1 - HD2 ARG 25 - HD2 ARG 31 lone 1 96 - 1 - HD3 ARG 25 - HD2 ARG 31 lone 1 96 - 1 - Peak 2200 from cnoeabs.peaks (3.19, 3.19, 43.12 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 ARG 65 + HD3 ARG 65 OK 100 100 - 100 HD3 ARG 31 + HD3 ARG 31 OK 96 96 - 100 HD2 ARG 66 + HD2 ARG 66 OK 96 96 - 100 HD2 ARG 31 + HD2 ARG 31 OK 95 95 - 100 Peak 2202 from cnoeabs.peaks (8.20, 4.58, 55.02 ppm; 3.24 A): 1 out of 6 assignments used, quality = 1.00: * H ARG 66 + HA ARG 66 OK 100 100 - 100 - 3.0=100 H LYS 84 - HA ARG 66 OK 26 98 - 27 - 7212/3.0=4, 6909/3.6=4...(13) H LEU 20 - HA ARG 66 OK 10 99 - 10 - 6909/3.6=2, 2211/3.0=1...(6) H GLY 52 - HA ARG 66 lone 6 98 - 6 - 6909/3.6=1 H THR 30 - HA ARG 66 lone 5 71 - 7 - HE22 GLN 71 - HA ARG 66 lone 2 60 - 3 - Peak 2203 from cnoeabs.peaks (4.58, 4.58, 55.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 66 + HA ARG 66 OK 100 100 - 100 Peak 2204 from cnoeabs.peaks (1.79, 4.58, 55.02 ppm; 4.02 A): 2 out of 10 assignments used, quality = 1.00: * HB2 ARG 66 + HA ARG 66 OK 100 100 - 100 - 3.0=100 HB2 LYS 84 + HA ARG 66 OK 50 92 - 55 - 1.8/2205=8, 2212=8...(27) HB2 ARG 31 - HA ARG 66 OK 38 100 - 38 - 6901/3.0=4, 2.9/2206=3...(22) HB3 ARG 31 - HA ARG 66 OK 38 100 - 38 - 6901/3.0=4, 2.9/2206=3...(22) HG2 PRO 11 - HA ARG 66 OK 32 99 - 32 - 2.3/2205=3, 6901/3.0=3...(16) HB3 LYS 21 - HA ARG 66 OK 22 99 - 22 - 6901/3.0=3, 462/3.9=2...(12) HB3 GLU 49 - HA ARG 66 lone 8 99 - 8 - 6901/3.0=1 HG3 ARG 25 - HA ARG 66 lone 7 98 - 7 - 6901/3.0=1 HG2 ARG 25 - HA ARG 66 lone 7 96 - 7 - QE MET 76 - HA ARG 66 lone 6 100 - 6 - Peak 2205 from cnoeabs.peaks (1.87, 4.58, 55.02 ppm; 3.73 A): 2 out of 10 assignments used, quality = 1.00: * HB3 ARG 66 + HA ARG 66 OK 100 100 - 100 - 3.0=100 HB3 LYS 84 + HA ARG 66 OK 50 99 - 51 - 2221=8, 1.8/2204=5...(22) HB3 GLU 64 - HA ARG 66 OK 45 97 - 47 - 8997/6.2=8, 8505/3.9=7...(13) HB3 PRO 11 - HA ARG 66 OK 22 76 - 29 - 4.3/6018=4, 2.3/2204=3...(14) HB3 GLU 72 - HA ARG 66 lone 8 98 - 8 - 6902/3.0=1 HB2 LEU 29 - HA ARG 66 lone 7 85 - 8 - HB2 GLN 71 - HA ARG 66 lone 7 95 - 7 - 6902/3.0=1 HG LEU 29 - HA ARG 66 lone 6 81 - 7 - HB2 HIS 4 - HA ARG 66 lone 4 100 - 4 - 4.0/2210=1 HB3 GLU 56 - HA ARG 66 lone 3 60 - 5 - 6912/3.6=1 Peak 2206 from cnoeabs.peaks (1.63, 4.58, 55.02 ppm; 3.49 A): 2 out of 11 assignments used, quality = 0.99: * HG2 ARG 66 + HA ARG 66 OK 89 100 - 89 - 3.9=72, 4.8/2210=13...(19) HG3 ARG 66 + HA ARG 66 OK 89 100 - 89 - 3.9=72, 4.8/2210=13...(19) HG3 ARG 31 - HA ARG 66 OK 28 99 - 29 - 2.9/2204=3, 2.9/2204=3...(16) HD2 LYS 21 - HA ARG 66 OK 19 100 - 19 - 2216/3.0=2, 2225/3.0=2...(7) HD3 LYS 21 - HA ARG 66 OK 19 100 - 19 - 2216/3.0=2, 2225/3.0=2...(7) HG LEU 20 - HA ARG 66 OK 17 99 - 17 - 404/3.0=3, ~420=2...(7) HB3 MET 76 - HA ARG 66 lone 7 100 - 7 - 2546/3.0=1 HB2 LYS 51 - HA ARG 66 lone 7 99 - 7 - 6904/3.0=1 HG12 ILE 38 - HA ARG 66 lone 5 99 - 5 - 6913/3.6=2 HG LEU 62 - HA ARG 66 lone 3 100 - 3 - 6904/3.0=1 HD3 LYS 37 - HA ARG 66 lone 2 90 - 3 - Peak 2207 from cnoeabs.peaks (1.63, 4.58, 55.02 ppm; 3.49 A): 2 out of 11 assignments used, quality = 0.99: * HG3 ARG 66 + HA ARG 66 OK 89 100 - 89 - 3.9=72, 4.8/2210=13...(19) HG2 ARG 66 + HA ARG 66 OK 89 100 - 89 - 3.9=72, 4.8/2210=13...(19) HG3 ARG 31 - HA ARG 66 OK 28 98 - 29 - 2.9/2204=3, 2.9/2204=3...(16) HD2 LYS 21 - HA ARG 66 OK 19 100 - 19 - 2216/3.0=2, 2225/3.0=2...(7) HD3 LYS 21 - HA ARG 66 OK 19 100 - 19 - 2216/3.0=2, 2225/3.0=2...(7) HG LEU 20 - HA ARG 66 OK 16 99 - 17 - 404/3.0=3, ~420=2...(7) HB3 MET 76 - HA ARG 66 lone 7 100 - 7 - 2546/3.0=1 HB2 LYS 51 - HA ARG 66 lone 7 99 - 7 - 6904/3.0=1 HG12 ILE 38 - HA ARG 66 lone 5 97 - 5 - 6913/3.6=2 HG LEU 62 - HA ARG 66 lone 3 100 - 3 - 6904/3.0=1 HD3 LYS 37 - HA ARG 66 lone 2 87 - 3 - Peak 2210 from cnoeabs.peaks (8.25, 4.58, 55.02 ppm; 3.00 A): 2 out of 3 assignments used, quality = 0.86: * H VAL 67 + HA ARG 66 OK 83 100 - 83 - 3.6=60, 6907/3.0=22...(12) H ARG 36 + HA ARG 66 OK 20 100 - 20 - 6907/3.0=6, 2219/3.0=3...(6) H HIS 4 - HA ARG 66 lone 4 73 - 6 - 6008/3.0=1, 6907/3.0=1 Peak 2211 from cnoeabs.peaks (8.20, 1.79, 33.29 ppm; 3.71 A): 2 out of 12 assignments used, quality = 0.95: * H ARG 66 + HB2 ARG 66 OK 91 100 - 91 - 4.0=79, 6907/4.6=18...(11) H LYS 84 + HB2 LYS 84 OK 49 56 - 87 - 4.0=78, 7220/4.6=11...(10) H LYS 84 - HB2 ARG 66 OK 40 98 - 41 - 7212=9, 7213/1.8=6...(12) H ARG 66 - HB2 LYS 84 OK 22 59 - 37 - 6901=7, 6902/1.8=6...(15) H LEU 20 - HB2 ARG 66 OK 16 99 - 15 - 2202/3.0=2, 6909/4.6=2...(6) H GLY 52 - HB2 ARG 66 lone 10 98 - 10 - 2202/3.0=1, 6667/3.0=1...(5) H THR 30 - HB2 ARG 66 poor 9 71 - 13 - 3.0/8544=2, 4.0/7662=2...(6) H LEU 20 - HB2 LYS 84 lone 5 58 - 9 - 6157/3.0=2 H GLY 52 - HB2 LYS 84 lone 3 56 - 6 - HE22 GLN 71 - HB2 LYS 84 poor 3 29 - 11 - 2866/1.8=1, 8689/3.7=1...(6) H THR 30 - HB2 LYS 84 lone 3 35 - 9 - 2866/1.8=1, 2844/3.0=1 HE22 GLN 71 - HB2 ARG 66 lone 3 60 - 4 - Peak 2212 from cnoeabs.peaks (4.58, 1.79, 33.29 ppm; 4.07 A): 1 out of 6 assignments used, quality = 1.00: * HA ARG 66 + HB2 ARG 66 OK 100 100 - 100 - 3.0=100 HA ASN 12 - HB2 ARG 66 OK 39 100 - 39 - 2221/1.8=7, 75/3.7=4...(16) HA ARG 66 - HB2 LYS 84 OK 33 59 - 56 - 2205/1.8=8, 2204=8...(27) HA MET 82 - HB2 ARG 66 OK 28 99 - 28 - 3.6/8553=6, 2221/1.8=5...(10) HA MET 82 - HB2 LYS 84 lone 4 58 - 7 - 3.6/8553=3 HA ASN 12 - HB2 LYS 84 lone 3 59 - 5 - Peak 2213 from cnoeabs.peaks (1.79, 1.79, 33.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 66 + HB2 ARG 66 OK 100 100 - 100 HB2 LYS 84 + HB2 LYS 84 OK 49 49 - 100 Peak 2214 from cnoeabs.peaks (1.87, 1.79, 33.29 ppm; 2.40 A): 2 out of 20 assignments used, quality = 1.00: * HB3 ARG 66 + HB2 ARG 66 OK 100 100 - 100 - 1.8=100 HB3 LYS 84 + HB2 LYS 84 OK 58 58 - 100 - 1.8=100 HB3 LYS 84 - HB2 ARG 66 OK 24 99 - 24 - 2868=4, 2205/3.0=2...(8) HB3 GLU 64 - HB2 ARG 66 OK 22 97 - 23 - 8997/5.0=4, 8505/3.0=3...(10) HB3 ARG 66 - HB2 LYS 84 OK 14 59 - 23 - 2222=4, 2847/3.0=2...(8) HB3 PRO 11 - HB2 ARG 66 poor 10 76 - 13 - 2.3/68=1, 52=1 HB3 PRO 11 - HB2 LYS 84 poor 4 38 - 11 - 2.3/68=1 HB3 GLU 64 - HB2 LYS 84 lone 4 54 - 7 - 2119/3.0=1, 8507/4.0=1 HB3 GLU 72 - HB2 ARG 66 lone 4 98 - 4 - HB2 LEU 29 - HB2 ARG 66 lone 3 85 - 3 - HB2 GLN 71 - HB2 ARG 66 lone 2 95 - 3 - HG LEU 29 - HB2 ARG 66 lone 2 81 - 2 - HB2 HIS 4 - HB2 ARG 66 lone 2 100 - 2 - HB3 GLU 72 - HB2 LYS 84 lone 1 56 - 2 - HB2 LEU 29 - HB2 LYS 84 lone 1 44 - 3 - HB2 GLN 71 - HB2 LYS 84 lone 1 52 - 2 - HB3 GLU 56 - HB2 ARG 66 lone 1 60 - 2 - HG LEU 29 - HB2 LYS 84 lone 1 41 - 3 - HB3 GLU 56 - HB2 LYS 84 lone 0 29 - 1 - HB2 HIS 4 - HB2 LYS 84 lone 0 59 - 0 - Peak 2215 from cnoeabs.peaks (1.63, 1.79, 33.29 ppm; 3.51 A): 2 out of 22 assignments used, quality = 1.00: * HG2 ARG 66 + HB2 ARG 66 OK 100 100 - 100 - 3.0=100 HG3 ARG 66 + HB2 ARG 66 OK 100 100 - 100 - 3.0=100 HG3 ARG 31 - HB2 ARG 66 OK 39 99 - 40 - 963=4, 1.8/954=4...(19) HD3 LYS 21 - HB2 ARG 66 OK 29 100 - 29 - 3.0/469=3, 491=3...(14) HD2 LYS 21 - HB2 ARG 66 OK 29 100 - 29 - 3.0/469=3, 502=3...(14) HG2 ARG 66 - HB2 LYS 84 OK 26 59 - 45 - 2241/1.8=3, 3.9/2204=3...(27) HG3 ARG 66 - HB2 LYS 84 OK 26 59 - 45 - 2241/1.8=3, 3.9/2204=3...(27) HB3 MET 76 - HB2 ARG 66 OK 15 100 - 15 - 2546=2, 1.8/2537=1 HG LEU 20 - HB2 ARG 66 OK 14 99 - 14 - 404/4.0=2, 2206/3.0=2...(5) HD2 LYS 21 - HB2 LYS 84 poor 9 59 - 16 - 7452/3.0=2, ~7450=1...(6) HD3 LYS 21 - HB2 LYS 84 poor 9 59 - 16 - 7452/3.0=2, ~7450=1...(6) HB2 LYS 51 - HB2 ARG 66 lone 8 99 - 8 - 2546=1 HG12 ILE 38 - HB2 ARG 66 lone 7 99 - 7 - 6913/4.6=1 HG LEU 62 - HB2 ARG 66 lone 6 100 - 6 - HG3 ARG 31 - HB2 LYS 84 lone 5 57 - 9 - HD3 LYS 37 - HB2 ARG 66 lone 4 90 - 4 - HB3 MET 76 - HB2 LYS 84 lone 4 59 - 6 - HG LEU 20 - HB2 LYS 84 lone 3 58 - 6 - HG12 ILE 38 - HB2 LYS 84 lone 2 56 - 3 - HB2 LYS 51 - HB2 LYS 84 lone 2 56 - 3 - HD3 LYS 37 - HB2 LYS 84 lone 2 48 - 3 - HG LEU 62 - HB2 LYS 84 lone 1 59 - 2 - Peak 2216 from cnoeabs.peaks (1.63, 1.79, 33.29 ppm; 3.51 A): 2 out of 22 assignments used, quality = 1.00: * HG3 ARG 66 + HB2 ARG 66 OK 100 100 - 100 - 3.0=100 HG2 ARG 66 + HB2 ARG 66 OK 100 100 - 100 - 3.0=100 HG3 ARG 31 - HB2 ARG 66 OK 39 98 - 40 - 963=4, 1.8/954=4...(19) HD3 LYS 21 - HB2 ARG 66 OK 29 100 - 29 - 3.0/469=3, 491=3...(14) HD2 LYS 21 - HB2 ARG 66 OK 29 100 - 29 - 3.0/469=3, 502=3...(14) HG3 ARG 66 - HB2 LYS 84 OK 26 59 - 45 - 2241/1.8=3, 3.9/2204=3...(27) HG2 ARG 66 - HB2 LYS 84 OK 26 59 - 45 - 2241/1.8=3, 3.9/2204=3...(27) HB3 MET 76 - HB2 ARG 66 OK 15 100 - 15 - 2546=2, 1.8/2537=1 HG LEU 20 - HB2 ARG 66 OK 14 99 - 14 - 404/4.0=2, 2206/3.0=2...(5) HD2 LYS 21 - HB2 LYS 84 poor 9 59 - 16 - 7452/3.0=2, ~7450=1...(6) HD3 LYS 21 - HB2 LYS 84 poor 9 59 - 16 - 7452/3.0=2, ~7450=1...(6) HB2 LYS 51 - HB2 ARG 66 lone 8 99 - 8 - 2546=1 HG12 ILE 38 - HB2 ARG 66 lone 7 97 - 7 - 6913/4.6=1 HG LEU 62 - HB2 ARG 66 lone 6 100 - 6 - HG3 ARG 31 - HB2 LYS 84 lone 5 56 - 9 - HB3 MET 76 - HB2 LYS 84 lone 4 59 - 6 - HD3 LYS 37 - HB2 ARG 66 lone 4 87 - 4 - HG LEU 20 - HB2 LYS 84 lone 3 56 - 6 - HG12 ILE 38 - HB2 LYS 84 lone 2 55 - 3 - HB2 LYS 51 - HB2 LYS 84 lone 2 58 - 3 - HD3 LYS 37 - HB2 LYS 84 lone 1 45 - 3 - HG LEU 62 - HB2 LYS 84 lone 1 59 - 2 - Peak 2217 from cnoeabs.peaks (3.19, 1.79, 33.29 ppm; 4.75 A): 3 out of 14 assignments used, quality = 1.00: * HD2 ARG 66 + HB2 ARG 66 OK 100 100 - 100 - 3.7=100 HD2 ARG 31 + HB2 ARG 66 OK 58 100 - 59 - 2226/1.8=8, 2262/3.7=8...(25) HD3 ARG 31 + HB2 ARG 66 OK 58 100 - 58 - 2226/1.8=8, 2262/3.7=8...(25) HD2 ARG 66 - HB2 LYS 84 OK 27 59 - 47 - ~2259=5, ~2227=5...(18) HD3 ARG 65 - HB2 ARG 66 OK 17 100 - 17 - 6905/4.0=5, 2254/3.7=3...(6) HD3 ARG 36 - HB2 ARG 66 OK 12 76 - 15 - 1171/4.6=4, 6.1/2219=4...(4) HD3 ARG 63 - HB2 ARG 66 OK 12 100 - 12 - 6905/4.0=2, 5.1/8544=2...(4) HD3 ARG 31 - HB2 LYS 84 poor 8 59 - 13 - 2226/1.8=1, 8535/3.0=1 HD2 ARG 31 - HB2 LYS 84 poor 8 58 - 13 - 2226/1.8=1, 8535/3.0=1 HB2 HIS 3 - HB2 ARG 66 lone 6 97 - 6 - 4.3/2219=2 HD3 ARG 65 - HB2 LYS 84 lone 4 59 - 6 - 8535/3.0=1 HD3 ARG 63 - HB2 LYS 84 lone 2 59 - 4 - HD3 ARG 36 - HB2 LYS 84 lone 1 38 - 4 - HB2 HIS 3 - HB2 LYS 84 lone 1 55 - 2 - Peak 2218 from cnoeabs.peaks (3.34, 1.79, 33.29 ppm; 5.26 A): 1 out of 10 assignments used, quality = 1.00: * HD3 ARG 66 + HB2 ARG 66 OK 100 100 - 100 - 3.7=100 HB2 ASN 12 - HB2 ARG 66 OK 35 81 - 44 - 3.0/2212=8, 2227/1.8=7...(12) HD3 ARG 66 - HB2 LYS 84 OK 31 59 - 52 - 2227/1.8=8, 2.9/8554=6...(19) HB3 CYS 54 - HB2 ARG 66 lone 10 96 - 10 - 2227/1.8=2, 8519/5.0=2...(5) HB3 HIS 23 - HB2 ARG 66 lone 7 78 - 8 - 2227/1.8=1, ~2227=1 HB2 HIS 23 - HB2 ARG 66 lone 7 78 - 8 - 2227/1.8=1, ~2227=1 HB2 ASN 12 - HB2 LYS 84 lone 3 41 - 7 - 4.0/6014=2 HB3 CYS 54 - HB2 LYS 84 lone 2 53 - 3 - HB3 HIS 23 - HB2 LYS 84 lone 1 39 - 3 - HB2 HIS 23 - HB2 LYS 84 lone 1 39 - 3 - Peak 2219 from cnoeabs.peaks (8.25, 1.79, 33.29 ppm; 4.00 A): 2 out of 6 assignments used, quality = 0.95: * H VAL 67 + HB2 ARG 66 OK 92 100 - 92 - 4.6=67, 2210/3.0=30...(10) H ARG 36 + HB2 ARG 66 OK 33 100 - 33 - 2228/1.8=8, 2210/3.0=7...(8) H VAL 67 - HB2 LYS 84 OK 17 59 - 30 - 6912/1.8=7, 6911=6...(9) H HIS 4 - HB2 ARG 66 poor 9 73 - 11 - 6008/1.8=3, 2210/3.0=2...(5) H ARG 36 - HB2 LYS 84 poor 7 59 - 13 - 6446/2.9=3, 6446/2.9=3...(4) H HIS 4 - HB2 LYS 84 lone 1 36 - 2 - Peak 2220 from cnoeabs.peaks (8.20, 1.87, 33.29 ppm; 3.72 A): 2 out of 12 assignments used, quality = 0.97: * H ARG 66 + HB3 ARG 66 OK 92 100 - 92 - 4.0=80, 6907/4.6=18...(12) H LYS 84 + HB3 LYS 84 OK 57 65 - 89 - 4.0=78, 7212/1.8=18...(10) H LYS 84 - HB3 ARG 66 OK 40 98 - 41 - 7212/1.8=7, 7213=7...(14) H ARG 66 - HB3 LYS 84 OK 27 69 - 40 - 6902=8, 6901/1.8=6...(15) H LEU 20 - HB3 ARG 66 OK 15 99 - 15 - 2211/1.8=2, 2202/3.0=2...(5) H THR 30 - HB3 ARG 66 OK 10 71 - 14 - 3.0/8545=2, 6355=1...(6) H GLY 52 - HB3 ARG 66 lone 9 98 - 9 - 2202/3.0=1, 2211/1.8=1...(5) H LEU 20 - HB3 LYS 84 lone 5 67 - 8 - 6157/3.0=2, 2855/1.8=1 H THR 30 - HB3 LYS 84 poor 4 41 - 10 - 2844/3.0=1, 2855/1.8=1 HE22 GLN 71 - HB3 LYS 84 poor 4 34 - 11 - 2855/1.8=2, 8689/3.7=1...(6) H GLY 52 - HB3 LYS 84 lone 4 65 - 6 - HE22 GLN 71 - HB3 ARG 66 lone 3 60 - 4 - Peak 2221 from cnoeabs.peaks (4.58, 1.87, 33.29 ppm; 3.89 A): 1 out of 6 assignments used, quality = 1.00: * HA ARG 66 + HB3 ARG 66 OK 100 100 - 100 - 3.0=100 HA ARG 66 - HB3 LYS 84 OK 37 69 - 54 - 2205=10, 2204/1.8=6...(25) HA ASN 12 - HB3 ARG 66 OK 36 100 - 36 - 2212/1.8=7, 75/3.7=4...(14) HA MET 82 - HB3 ARG 66 OK 26 99 - 26 - 3.6/8556=5, 2212/1.8=5...(10) HA MET 82 - HB3 LYS 84 lone 4 67 - 6 - 3.6/8556=3 HA ASN 12 - HB3 LYS 84 lone 3 68 - 5 - Peak 2222 from cnoeabs.peaks (1.79, 1.87, 33.29 ppm; 2.40 A): 2 out of 20 assignments used, quality = 1.00: * HB2 ARG 66 + HB3 ARG 66 OK 100 100 - 100 - 1.8=100 HB2 LYS 84 + HB3 LYS 84 OK 58 58 - 100 - 1.8=100 HB2 LYS 84 - HB3 ARG 66 OK 21 92 - 24 - 2858=4, 3.0/2847=2...(8) HB2 ARG 31 - HB3 ARG 66 OK 18 100 - 18 - 2258/3.7=1, 3.5/2226=1...(7) HB3 ARG 31 - HB3 ARG 66 OK 18 100 - 18 - 2258/3.7=1, 3.5/2226=1...(7) HB2 ARG 66 - HB3 LYS 84 OK 17 69 - 25 - 2214=5, 3.0/2205=2...(9) HG2 PRO 11 - HB3 ARG 66 OK 13 99 - 13 - HB3 LYS 21 - HB3 ARG 66 OK 10 99 - 10 - HG2 PRO 11 - HB3 LYS 84 poor 7 67 - 10 - HB3 LYS 21 - HB3 LYS 84 lone 4 67 - 6 - 454/3.0=1 HB3 GLU 49 - HB3 LYS 84 lone 3 65 - 5 - HB3 ARG 31 - HB3 LYS 84 lone 3 68 - 4 - HB2 ARG 31 - HB3 LYS 84 lone 3 68 - 4 - HB3 GLU 49 - HB3 ARG 66 lone 3 99 - 3 - QE MET 76 - HB3 ARG 66 lone 3 100 - 2 - HG3 ARG 25 - HB3 ARG 66 lone 2 98 - 2 - HG2 ARG 25 - HB3 ARG 66 lone 2 96 - 2 - HG3 ARG 25 - HB3 LYS 84 lone 2 65 - 2 - HG2 ARG 25 - HB3 LYS 84 lone 1 61 - 2 - QE MET 76 - HB3 LYS 84 lone 1 68 - 1 - Peak 2223 from cnoeabs.peaks (1.87, 1.87, 33.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 66 + HB3 ARG 66 OK 100 100 - 100 HB3 LYS 84 + HB3 LYS 84 OK 67 67 - 100 Peak 2224 from cnoeabs.peaks (1.63, 1.87, 33.29 ppm; 3.39 A): 2 out of 22 assignments used, quality = 1.00: * HG2 ARG 66 + HB3 ARG 66 OK 100 100 - 100 - 3.0=100 HG3 ARG 66 + HB3 ARG 66 OK 100 100 - 100 - 3.0=100 HG3 ARG 31 - HB3 ARG 66 OK 37 99 - 38 - 963/1.8=4, 3.0/2226=3...(17) HG2 ARG 66 - HB3 LYS 84 OK 30 69 - 44 - 2241=4, 3.9/2205=4...(24) HG3 ARG 66 - HB3 LYS 84 OK 30 68 - 44 - 2241=4, 3.9/2205=4...(24) HD2 LYS 21 - HB3 ARG 66 OK 23 100 - 23 - 2216/1.8=2, 2207/3.0=2...(10) HD3 LYS 21 - HB3 ARG 66 OK 23 100 - 23 - 2216/1.8=2, 2207/3.0=2...(10) HG LEU 20 - HB3 ARG 66 OK 12 99 - 12 - 404/4.0=2, 2206/3.0=2...(5) HB3 MET 76 - HB3 ARG 66 OK 11 100 - 10 - 2546/1.8=1 HD2 LYS 21 - HB3 LYS 84 poor 8 69 - 12 - 7452/3.0=2, ~7450=1 HD3 LYS 21 - HB3 LYS 84 poor 8 69 - 12 - 7452/3.0=2, ~7450=1 HB2 LYS 51 - HB3 ARG 66 lone 6 99 - 6 - HG12 ILE 38 - HB3 ARG 66 lone 6 99 - 6 - 6913/4.6=1 HG3 ARG 31 - HB3 LYS 84 lone 5 66 - 8 - HG LEU 62 - HB3 ARG 66 lone 5 100 - 5 - HG LEU 20 - HB3 LYS 84 lone 3 67 - 5 - HD3 LYS 37 - HB3 ARG 66 lone 3 90 - 3 - HB3 MET 76 - HB3 LYS 84 lone 3 69 - 4 - HG12 ILE 38 - HB3 LYS 84 lone 2 65 - 3 - HG LEU 62 - HB3 LYS 84 lone 2 68 - 2 - HD3 LYS 37 - HB3 LYS 84 lone 2 56 - 3 - HB2 LYS 51 - HB3 LYS 84 lone 1 65 - 2 - Peak 2225 from cnoeabs.peaks (1.63, 1.87, 33.29 ppm; 3.39 A): 2 out of 22 assignments used, quality = 1.00: * HG3 ARG 66 + HB3 ARG 66 OK 100 100 - 100 - 3.0=100 HG2 ARG 66 + HB3 ARG 66 OK 100 100 - 100 - 3.0=100 HG3 ARG 31 - HB3 ARG 66 OK 36 98 - 38 - 964/1.8=3, 3.0/2226=3...(17) HG3 ARG 66 - HB3 LYS 84 OK 30 69 - 44 - 2241=4, 3.9/2205=4...(24) HG2 ARG 66 - HB3 LYS 84 OK 30 68 - 44 - 2241=4, 3.9/2205=4...(24) HD2 LYS 21 - HB3 ARG 66 OK 23 100 - 23 - 2216/1.8=2, 2207/3.0=2...(10) HD3 LYS 21 - HB3 ARG 66 OK 23 100 - 23 - 2216/1.8=2, 2207/3.0=2...(10) HG LEU 20 - HB3 ARG 66 OK 12 99 - 12 - 404/4.0=2, 2206/3.0=2...(5) HB3 MET 76 - HB3 ARG 66 OK 11 100 - 10 - 2546/1.8=1 HD2 LYS 21 - HB3 LYS 84 poor 8 68 - 12 - 7452/3.0=2, ~7450=1 HD3 LYS 21 - HB3 LYS 84 poor 8 68 - 12 - 7452/3.0=2, ~7450=1 HB2 LYS 51 - HB3 ARG 66 lone 6 99 - 6 - HG12 ILE 38 - HB3 ARG 66 lone 6 97 - 6 - 6913/4.6=1 HG LEU 62 - HB3 ARG 66 lone 5 100 - 5 - HG3 ARG 31 - HB3 LYS 84 lone 5 65 - 8 - HG LEU 20 - HB3 LYS 84 lone 3 65 - 5 - HD3 LYS 37 - HB3 ARG 66 lone 3 87 - 3 - HB3 MET 76 - HB3 LYS 84 lone 3 69 - 4 - HG12 ILE 38 - HB3 LYS 84 lone 2 64 - 3 - HG LEU 62 - HB3 LYS 84 lone 2 68 - 2 - HB2 LYS 51 - HB3 LYS 84 lone 1 67 - 2 - HD3 LYS 37 - HB3 LYS 84 lone 1 53 - 3 - Peak 2226 from cnoeabs.peaks (3.19, 1.87, 33.29 ppm; 4.52 A): 3 out of 14 assignments used, quality = 1.00: * HD2 ARG 66 + HB3 ARG 66 OK 100 100 - 100 - 3.7=100 HD3 ARG 31 + HB3 ARG 66 OK 62 100 - 63 - 2262/3.7=7, 2217/1.8=7...(32) HD2 ARG 31 + HB3 ARG 66 OK 62 100 - 63 - 2262/3.7=7, 2217/1.8=7...(32) HD2 ARG 66 - HB3 LYS 84 OK 32 69 - 47 - 1.8/2259=7, 5.5/2205=4...(19) HD3 ARG 65 - HB3 ARG 66 OK 19 100 - 19 - 6905/4.0=4, 2254/3.7=2...(8) HD3 ARG 36 - HB3 ARG 66 OK 11 76 - 15 - 1171/4.6=4, 6.1/2228=3...(4) HD3 ARG 63 - HB3 ARG 66 OK 11 100 - 11 - 6899/4.0=2, 5.1/8545=2 HD3 ARG 31 - HB3 LYS 84 OK 10 68 - 15 - 2250=1, 8535/3.0=1 HD2 ARG 31 - HB3 LYS 84 OK 10 67 - 15 - 2250=1, 8535/3.0=1 HB2 HIS 3 - HB3 ARG 66 lone 7 97 - 7 - 4.3/6008=3 HD3 ARG 65 - HB3 LYS 84 lone 5 69 - 7 - 6.2/6880=1 HD3 ARG 63 - HB3 LYS 84 lone 3 68 - 4 - HD3 ARG 36 - HB3 LYS 84 lone 2 45 - 4 - HB2 HIS 3 - HB3 LYS 84 lone 1 64 - 2 - Peak 2227 from cnoeabs.peaks (3.34, 1.87, 33.29 ppm; 4.82 A): 1 out of 10 assignments used, quality = 1.00: * HD3 ARG 66 + HB3 ARG 66 OK 100 100 - 100 - 3.7=100 HD3 ARG 66 - HB3 LYS 84 OK 35 69 - 51 - 2259=8, 2218/1.8=5...(19) HB2 ASN 12 - HB3 ARG 66 OK 31 81 - 38 - 3.0/2221=7, 2218/1.8=6...(12) HB3 CYS 54 - HB3 ARG 66 lone 8 96 - 8 - 2218/1.8=2, 8519/5.0=1...(5) HB3 HIS 23 - HB3 ARG 66 lone 5 78 - 6 - 2218/1.8=1 HB2 HIS 23 - HB3 ARG 66 lone 5 78 - 6 - 2218/1.8=1 HB2 ASN 12 - HB3 LYS 84 lone 3 48 - 5 - HB3 CYS 54 - HB3 LYS 84 lone 2 61 - 2 - HB3 HIS 23 - HB3 LYS 84 lone 1 46 - 2 - HB2 HIS 23 - HB3 LYS 84 lone 1 46 - 2 - Peak 2228 from cnoeabs.peaks (8.25, 1.87, 33.29 ppm; 3.95 A): 2 out of 6 assignments used, quality = 0.94: * H VAL 67 + HB3 ARG 66 OK 91 100 - 91 - 4.6=64, 2210/3.0=29...(10) H ARG 36 + HB3 ARG 66 OK 32 100 - 32 - 2219/1.8=8, 2210/3.0=7...(7) H VAL 67 - HB3 LYS 84 OK 21 69 - 31 - 6912=7, 3.6/2205=5...(9) H HIS 4 - HB3 ARG 66 OK 10 73 - 13 - 6008=3, 2219/1.8=2...(6) H ARG 36 - HB3 LYS 84 poor 8 68 - 12 - 6446/2.9=3, 6446/2.9=3 H HIS 4 - HB3 LYS 84 lone 1 43 - 2 - Peak 2229 from cnoeabs.peaks (8.20, 1.63, 30.46 ppm; 4.10 A): 2 out of 12 assignments used, quality = 0.99: * H ARG 66 + HG2 ARG 66 OK 89 100 - 89 - 4.9=57, 6907/4.8=20...(13) H ARG 66 + HG3 ARG 66 OK 89 100 - 89 - 4.9=57, 6907/4.8=20...(13) H LYS 84 - HG2 ARG 66 OK 34 98 - 35 - 7212/3.0=7, 7213/3.0=5...(12) H LYS 84 - HG3 ARG 66 OK 34 98 - 35 - 7212/3.0=7, 7213/3.0=5...(12) H LEU 20 - HG2 ARG 66 OK 28 99 - 28 - 6168=3, 6168/1.8=3...(12) H LEU 20 - HG3 ARG 66 OK 28 99 - 28 - 6168=3, 6168/1.8=3...(12) H GLY 52 - HG2 ARG 66 OK 15 98 - 15 - 6667=2, 6667/1.8=2...(7) H GLY 52 - HG3 ARG 66 OK 15 98 - 15 - 6667=2, 6667/1.8=2...(7) H THR 30 - HG2 ARG 66 OK 10 71 - 15 - 4.6/6373=2, 3.0/8547=2...(9) H THR 30 - HG3 ARG 66 OK 10 71 - 15 - 4.6/6373=2, 3.0/8547=2...(9) HE22 GLN 71 - HG2 ARG 66 lone 3 60 - 4 - HE22 GLN 71 - HG3 ARG 66 lone 3 60 - 4 - Peak 2230 from cnoeabs.peaks (4.58, 1.63, 30.46 ppm; 3.71 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 66 + HG2 ARG 66 OK 95 100 - 95 - 3.9=87, 2210/4.8=15...(20) HA ARG 66 + HG3 ARG 66 OK 95 100 - 95 - 3.9=87, 2210/4.8=15...(19) HA ASN 12 - HG2 ARG 66 OK 29 100 - 29 - 2212/3.0=5, 2221/3.0=5...(12) HA ASN 12 - HG3 ARG 66 OK 29 100 - 29 - 2212/3.0=5, 2221/3.0=5...(12) HA MET 82 - HG2 ARG 66 OK 15 99 - 15 - 2212/3.0=3, 6910/4.8=3...(5) HA MET 82 - HG3 ARG 66 OK 15 99 - 15 - 2212/3.0=3, 6910/4.8=3...(5) Peak 2231 from cnoeabs.peaks (1.79, 1.63, 30.46 ppm; 3.20 A): 6 out of 20 assignments used, quality = 1.00: * HB2 ARG 66 + HG2 ARG 66 OK 100 100 - 100 - 3.0=100 HB2 ARG 66 + HG3 ARG 66 OK 100 100 - 100 - 3.0=100 HB3 ARG 31 + HG2 ARG 66 OK 47 100 - 48 - 2.9/957=3, 948=3...(23) HB2 ARG 31 + HG2 ARG 66 OK 47 100 - 48 - 2.9/957=3, 948=3...(23) HB2 ARG 31 + HG3 ARG 66 OK 47 100 - 48 - 2.9/957=3, 2258/3.0=3...(23) HB3 ARG 31 + HG3 ARG 66 OK 47 100 - 48 - 2.9/957=3, 2258/3.0=3...(23) HB2 LYS 84 - HG2 ARG 66 OK 35 92 - 38 - 1.8/2241=3, 2858/3.0=3...(23) HB2 LYS 84 - HG3 ARG 66 OK 34 92 - 38 - 1.8/2241=3, 2858/3.0=3...(23) HB3 LYS 21 - HG2 ARG 66 OK 30 99 - 30 - 461=3, ~8551=3...(14) HB3 LYS 21 - HG3 ARG 66 OK 30 99 - 30 - 461=3, ~8551=3...(14) HG2 PRO 11 - HG2 ARG 66 OK 20 99 - 20 - 2204/3.9=2, 2222/3.0=1...(5) HG2 PRO 11 - HG3 ARG 66 OK 20 99 - 20 - 2204/3.9=2, 2222/3.0=1...(5) QE MET 76 - HG2 ARG 66 lone 8 100 - 8 - 3.4/8549=1 QE MET 76 - HG3 ARG 66 lone 8 100 - 8 - 3.4/8549=1 HB3 GLU 49 - HG2 ARG 66 lone 5 99 - 4 - HB3 GLU 49 - HG3 ARG 66 lone 5 99 - 4 - HG3 ARG 25 - HG2 ARG 66 lone 4 98 - 4 - HG3 ARG 25 - HG3 ARG 66 lone 4 98 - 4 - HG2 ARG 25 - HG2 ARG 66 lone 4 96 - 4 - HG2 ARG 25 - HG3 ARG 66 lone 4 95 - 4 - Peak 2232 from cnoeabs.peaks (1.87, 1.63, 30.46 ppm; 3.42 A): 4 out of 20 assignments used, quality = 1.00: * HB3 ARG 66 + HG2 ARG 66 OK 100 100 - 100 - 3.0=100 HB3 ARG 66 + HG3 ARG 66 OK 100 100 - 100 - 3.0=100 HB3 GLU 64 + HG2 ARG 66 OK 56 97 - 58 - 8997/3.9=13, 8505=10...(18) HB3 GLU 64 + HG3 ARG 66 OK 56 96 - 58 - 8997/3.9=13, 8505=10...(18) HB3 LYS 84 - HG2 ARG 66 OK 43 99 - 44 - 2205/3.9=4, 2224=3...(24) HB3 LYS 84 - HG3 ARG 66 OK 43 99 - 44 - 2205/3.9=4, 2225=3...(24) HB3 PRO 11 - HG2 ARG 66 OK 17 76 - 22 - 52/3.0=2, 2205/3.9=2...(8) HB3 PRO 11 - HG3 ARG 66 OK 17 76 - 22 - 52/3.0=2, 2205/3.9=2...(8) HB3 GLU 72 - HG2 ARG 66 lone 9 98 - 9 - 3.0/8548=1 HB3 GLU 72 - HG3 ARG 66 lone 9 98 - 9 - 3.0/8548=1 HB2 LEU 29 - HG2 ARG 66 lone 5 85 - 6 - HB2 LEU 29 - HG3 ARG 66 lone 5 85 - 6 - HB2 GLN 71 - HG2 ARG 66 lone 5 95 - 5 - HB2 GLN 71 - HG3 ARG 66 lone 5 94 - 5 - HG LEU 29 - HG2 ARG 66 lone 4 81 - 5 - HG LEU 29 - HG3 ARG 66 lone 4 80 - 5 - HB2 HIS 4 - HG2 ARG 66 lone 3 100 - 3 - HB2 HIS 4 - HG3 ARG 66 lone 3 100 - 3 - HB3 GLU 56 - HG2 ARG 66 lone 3 60 - 4 - HB3 GLU 56 - HG3 ARG 66 lone 3 60 - 4 - Peak 2233 from cnoeabs.peaks (1.63, 1.63, 30.46 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 66 + HG2 ARG 66 OK 100 100 - 100 HG3 ARG 66 + HG3 ARG 66 OK 100 100 - 100 Peak 2234 from cnoeabs.peaks (1.63, 1.63, 30.46 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 66 + HG3 ARG 66 OK 100 100 - 100 HG2 ARG 66 + HG2 ARG 66 OK 100 100 - 100 Reference assignment not found: HG3 ARG 66 - HG2 ARG 66 Peak 2235 from cnoeabs.peaks (3.19, 1.63, 30.46 ppm; 3.87 A): 6 out of 14 assignments used, quality = 1.00: * HD2 ARG 66 + HG2 ARG 66 OK 100 100 - 100 - 3.0=100 HD2 ARG 66 + HG3 ARG 66 OK 100 100 - 100 - 3.0=100 HD2 ARG 31 + HG2 ARG 66 OK 59 100 - 60 - 2262/3.0=7, 2226/3.0=4...(37) HD3 ARG 31 + HG2 ARG 66 OK 59 100 - 60 - 2262/3.0=7, 2226/3.0=4...(37) HD2 ARG 31 + HG3 ARG 66 OK 59 100 - 60 - 2262/3.0=7, 2226/3.0=4...(37) HD3 ARG 31 + HG3 ARG 66 OK 59 100 - 60 - 2262/3.0=7, 2226/3.0=4...(37) HD3 ARG 65 - HG2 ARG 66 OK 17 100 - 17 - 6905/4.9=2, 2254/3.0=2...(5) HD3 ARG 65 - HG3 ARG 66 OK 17 100 - 17 - 6905/4.9=2, 2254/3.0=2...(5) HD3 ARG 63 - HG2 ARG 66 OK 10 100 - 10 - 6899/4.9=1 HD3 ARG 63 - HG3 ARG 66 OK 10 100 - 10 - 6899/4.9=1 HD3 ARG 36 - HG2 ARG 66 lone 8 76 - 10 - 1171/4.8=2, 6.1/2237=1 HD3 ARG 36 - HG3 ARG 66 lone 8 76 - 10 - 1171/4.8=2, 6.1/2237=1 HB2 HIS 3 - HG2 ARG 66 lone 4 97 - 4 - HB2 HIS 3 - HG3 ARG 66 lone 4 97 - 4 - Peak 2236 from cnoeabs.peaks (3.34, 1.63, 30.46 ppm; 3.70 A): 2 out of 10 assignments used, quality = 1.00: * HD3 ARG 66 + HG2 ARG 66 OK 100 100 - 100 - 3.0=100 HD3 ARG 66 + HG3 ARG 66 OK 100 100 - 100 - 3.0=100 HB2 ASN 12 - HG2 ARG 66 OK 19 81 - 24 - 2227/3.0=3, 83/3.9=3...(12) HB2 ASN 12 - HG3 ARG 66 OK 19 80 - 24 - 2227/3.0=3, 83/3.9=3...(12) HB3 CYS 54 - HG2 ARG 66 lone 7 96 - 7 - 8519/3.9=1, ~1805=1 HB3 CYS 54 - HG3 ARG 66 lone 7 95 - 7 - 8519/3.9=1, ~1805=1 HB2 HIS 23 - HG2 ARG 66 lone 3 78 - 4 - HB3 HIS 23 - HG2 ARG 66 lone 3 78 - 4 - HB3 HIS 23 - HG3 ARG 66 lone 3 78 - 4 - HB2 HIS 23 - HG3 ARG 66 lone 3 78 - 4 - Peak 2237 from cnoeabs.peaks (8.25, 1.63, 30.46 ppm; 4.25 A): 2 out of 6 assignments used, quality = 0.99: * H VAL 67 + HG2 ARG 66 OK 92 100 - 92 - 4.8=68, 2210/3.9=26...(9) H VAL 67 + HG3 ARG 66 OK 92 100 - 92 - 4.8=68, 2210/3.9=26...(9) H ARG 36 - HG2 ARG 66 OK 32 100 - 32 - 2219/3.0=7, 2228/3.0=7...(7) H ARG 36 - HG3 ARG 66 OK 32 100 - 32 - 2219/3.0=7, 2228/3.0=7...(7) H HIS 4 - HG2 ARG 66 poor 9 73 - 11 - 6008/3.0=2, 2219/3.0=2...(5) H HIS 4 - HG3 ARG 66 poor 9 73 - 11 - 6008/3.0=2, 2219/3.0=2...(5) Peak 2238 from cnoeabs.peaks (8.20, 1.63, 30.46 ppm; 4.11 A): 2 out of 12 assignments used, quality = 0.99: * H ARG 66 + HG3 ARG 66 OK 89 100 - 89 - 4.9=58, 6907/4.8=20...(13) H ARG 66 + HG2 ARG 66 OK 89 100 - 89 - 4.9=58, 6907/4.8=20...(13) H LYS 84 - HG3 ARG 66 OK 34 98 - 35 - 7212/3.0=7, 7213/3.0=5...(12) H LYS 84 - HG2 ARG 66 OK 34 98 - 35 - 7212/3.0=7, 7213/3.0=5...(12) H LEU 20 - HG2 ARG 66 OK 28 99 - 28 - 6168=3, 6168/1.8=3...(12) H LEU 20 - HG3 ARG 66 OK 28 99 - 28 - 6168=3, 6168/1.8=3...(12) H GLY 52 - HG3 ARG 66 OK 15 98 - 15 - 6667=2, 6667/1.8=2...(7) H GLY 52 - HG2 ARG 66 OK 15 98 - 15 - 6667=2, 6667/1.8=2...(7) H THR 30 - HG2 ARG 66 OK 10 71 - 15 - 4.6/6373=2, 3.0/8547=2...(9) H THR 30 - HG3 ARG 66 OK 10 71 - 15 - 4.6/6373=2, 3.0/8547=2...(9) HE22 GLN 71 - HG3 ARG 66 lone 3 60 - 4 - HE22 GLN 71 - HG2 ARG 66 lone 3 60 - 4 - Peak 2239 from cnoeabs.peaks (4.58, 1.63, 30.46 ppm; 3.72 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 66 + HG3 ARG 66 OK 96 100 - 96 - 3.9=87, 2210/4.8=15...(20) HA ARG 66 + HG2 ARG 66 OK 95 100 - 96 - 3.9=87, 2210/4.8=15...(20) HA ASN 12 - HG3 ARG 66 OK 29 100 - 29 - 2212/3.0=5, 2221/3.0=5...(12) HA ASN 12 - HG2 ARG 66 OK 29 100 - 29 - 2212/3.0=5, 2221/3.0=5...(12) HA MET 82 - HG3 ARG 66 OK 15 99 - 15 - 2212/3.0=3, 6910/4.8=3...(5) HA MET 82 - HG2 ARG 66 OK 15 99 - 15 - 2212/3.0=3, 6910/4.8=3...(5) Peak 2240 from cnoeabs.peaks (1.79, 1.63, 30.46 ppm; 3.24 A): 6 out of 20 assignments used, quality = 1.00: * HB2 ARG 66 + HG3 ARG 66 OK 100 100 - 100 - 3.0=100 HB2 ARG 66 + HG2 ARG 66 OK 100 100 - 100 - 3.0=100 HB3 ARG 31 + HG2 ARG 66 OK 48 100 - 49 - 2.9/957=3, 2258/3.0=3...(23) HB2 ARG 31 + HG2 ARG 66 OK 48 100 - 49 - 2.9/957=3, 2258/3.0=3...(23) HB2 ARG 31 + HG3 ARG 66 OK 48 100 - 49 - 2.9/957=3, 2258/3.0=3...(23) HB3 ARG 31 + HG3 ARG 66 OK 48 100 - 49 - 2.9/957=3, 2258/3.0=3...(23) HB2 LYS 84 - HG3 ARG 66 OK 35 92 - 39 - 1.8/2241=3, 2858/3.0=3...(23) HB2 LYS 84 - HG2 ARG 66 OK 35 92 - 39 - 1.8/2241=3, 2858/3.0=3...(23) HB3 LYS 21 - HG3 ARG 66 OK 31 99 - 31 - 461=3, ~8551=3...(15) HB3 LYS 21 - HG2 ARG 66 OK 31 99 - 31 - 461=3, ~8551=3...(15) HG2 PRO 11 - HG3 ARG 66 OK 21 99 - 21 - 2204/3.9=2, 2222/3.0=1...(6) HG2 PRO 11 - HG2 ARG 66 OK 21 99 - 21 - 2204/3.9=2, 2222/3.0=1...(6) QE MET 76 - HG2 ARG 66 lone 9 100 - 8 - 3.4/8549=1 QE MET 76 - HG3 ARG 66 lone 9 100 - 8 - 3.4/8549=1 HB3 GLU 49 - HG3 ARG 66 lone 5 99 - 5 - HB3 GLU 49 - HG2 ARG 66 lone 5 99 - 5 - HG3 ARG 25 - HG3 ARG 66 lone 5 98 - 4 - HG3 ARG 25 - HG2 ARG 66 lone 5 98 - 4 - HG2 ARG 25 - HG3 ARG 66 lone 4 96 - 4 - HG2 ARG 25 - HG2 ARG 66 lone 4 95 - 4 - Peak 2241 from cnoeabs.peaks (1.87, 1.63, 30.46 ppm; 3.41 A): 4 out of 20 assignments used, quality = 1.00: * HB3 ARG 66 + HG3 ARG 66 OK 100 100 - 100 - 3.0=100 HB3 ARG 66 + HG2 ARG 66 OK 100 100 - 100 - 3.0=100 HB3 GLU 64 + HG3 ARG 66 OK 55 97 - 58 - 8997/3.9=12, 8505=10...(18) HB3 GLU 64 + HG2 ARG 66 OK 55 96 - 58 - 8997/3.9=12, 8505=10...(18) HB3 LYS 84 - HG3 ARG 66 OK 42 99 - 43 - 2205/3.9=4, 2225=3...(24) HB3 LYS 84 - HG2 ARG 66 OK 42 99 - 43 - 2205/3.9=4, 2224=3...(24) HB3 PRO 11 - HG3 ARG 66 OK 17 76 - 22 - 52/3.0=2, 2205/3.9=2...(8) HB3 PRO 11 - HG2 ARG 66 OK 17 76 - 22 - 52/3.0=2, 2205/3.9=2...(8) HB3 GLU 72 - HG3 ARG 66 lone 9 98 - 9 - 3.0/8548=1 HB3 GLU 72 - HG2 ARG 66 lone 9 98 - 9 - 3.0/8548=1 HB2 LEU 29 - HG3 ARG 66 lone 5 85 - 6 - HB2 LEU 29 - HG2 ARG 66 lone 5 85 - 6 - HB2 GLN 71 - HG3 ARG 66 lone 5 95 - 5 - HB2 GLN 71 - HG2 ARG 66 lone 5 94 - 5 - HG LEU 29 - HG3 ARG 66 lone 4 81 - 5 - HG LEU 29 - HG2 ARG 66 lone 4 80 - 5 - HB2 HIS 4 - HG3 ARG 66 lone 3 100 - 3 - HB2 HIS 4 - HG2 ARG 66 lone 3 100 - 3 - HB3 GLU 56 - HG3 ARG 66 lone 3 60 - 4 - HB3 GLU 56 - HG2 ARG 66 lone 3 60 - 4 - Peak 2242 from cnoeabs.peaks (1.63, 1.63, 30.46 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 66 + HG3 ARG 66 OK 100 100 - 100 HG2 ARG 66 + HG2 ARG 66 OK 100 100 - 100 Reference assignment not found: HG2 ARG 66 - HG3 ARG 66 Peak 2243 from cnoeabs.peaks (1.63, 1.63, 30.46 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 66 + HG3 ARG 66 OK 100 100 - 100 HG2 ARG 66 + HG2 ARG 66 OK 100 100 - 100 Peak 2244 from cnoeabs.peaks (3.19, 1.63, 30.46 ppm; 3.89 A): 6 out of 14 assignments used, quality = 1.00: * HD2 ARG 66 + HG3 ARG 66 OK 100 100 - 100 - 3.0=100 HD2 ARG 66 + HG2 ARG 66 OK 100 100 - 100 - 3.0=100 HD2 ARG 31 + HG3 ARG 66 OK 59 100 - 60 - 2262/3.0=7, 2226/3.0=4...(37) HD2 ARG 31 + HG2 ARG 66 OK 59 100 - 60 - 2262/3.0=7, 2226/3.0=4...(37) HD3 ARG 31 + HG3 ARG 66 OK 59 100 - 60 - 2262/3.0=7, 2226/3.0=4...(37) HD3 ARG 31 + HG2 ARG 66 OK 59 100 - 60 - 2262/3.0=7, 2226/3.0=4...(37) HD3 ARG 65 - HG3 ARG 66 OK 17 100 - 17 - 6905/4.9=2, 2254/3.0=2...(5) HD3 ARG 65 - HG2 ARG 66 OK 17 100 - 17 - 6905/4.9=2, 2254/3.0=2...(5) HD3 ARG 63 - HG2 ARG 66 OK 10 100 - 10 - 6899/4.9=1 HD3 ARG 63 - HG3 ARG 66 OK 10 100 - 10 - 6899/4.9=1 HD3 ARG 36 - HG3 ARG 66 lone 8 76 - 10 - 1171/4.8=2, 6.1/2246=1 HD3 ARG 36 - HG2 ARG 66 lone 8 76 - 10 - 1171/4.8=2, 6.1/2237=1 HB2 HIS 3 - HG3 ARG 66 lone 4 97 - 4 - HB2 HIS 3 - HG2 ARG 66 lone 4 97 - 4 - Peak 2245 from cnoeabs.peaks (3.34, 1.63, 30.46 ppm; 3.69 A): 2 out of 10 assignments used, quality = 1.00: * HD3 ARG 66 + HG3 ARG 66 OK 100 100 - 100 - 3.0=100 HD3 ARG 66 + HG2 ARG 66 OK 100 100 - 100 - 3.0=100 HB2 ASN 12 - HG3 ARG 66 OK 19 81 - 24 - 2227/3.0=3, 83/3.9=3...(12) HB2 ASN 12 - HG2 ARG 66 OK 19 80 - 24 - 2227/3.0=3, 83/3.9=3...(12) HB3 CYS 54 - HG3 ARG 66 lone 7 96 - 7 - 8519/3.9=1, ~1805=1 HB3 CYS 54 - HG2 ARG 66 lone 7 95 - 7 - 8519/3.9=1, ~1805=1 HB2 HIS 23 - HG3 ARG 66 lone 3 78 - 4 - HB3 HIS 23 - HG3 ARG 66 lone 3 78 - 4 - HB2 HIS 23 - HG2 ARG 66 lone 3 78 - 4 - HB3 HIS 23 - HG2 ARG 66 lone 3 78 - 4 - Peak 2246 from cnoeabs.peaks (8.25, 1.63, 30.46 ppm; 4.27 A): 2 out of 6 assignments used, quality = 0.99: * H VAL 67 + HG3 ARG 66 OK 92 100 - 92 - 4.8=69, 2210/3.9=26...(9) H VAL 67 + HG2 ARG 66 OK 92 100 - 92 - 4.8=69, 2210/3.9=26...(9) H ARG 36 - HG2 ARG 66 OK 32 100 - 32 - 2219/3.0=7, 2228/3.0=7...(7) H ARG 36 - HG3 ARG 66 OK 32 100 - 32 - 2219/3.0=7, 2228/3.0=7...(7) H HIS 4 - HG3 ARG 66 poor 9 73 - 11 - 6008/3.0=2, 2219/3.0=2...(6) H HIS 4 - HG2 ARG 66 poor 9 73 - 11 - 6008/3.0=2, 2219/3.0=2...(6) Peak 2249 from cnoeabs.peaks (1.79, 3.19, 42.96 ppm; 3.04 A): 5 out of 40 assignments used, quality = 0.99: * HB2 ARG 66 + HD2 ARG 66 OK 67 100 - 67 - 3.7=55, 3.0/2252=4...(11) HB3 ARG 31 + HD3 ARG 31 OK 63 78 - 81 - 3.5=63, 955/3.0=9...(20) HB2 ARG 31 + HD3 ARG 31 OK 63 78 - 81 - 3.5=63, 955/3.0=9...(20) HB2 ARG 31 + HD2 ARG 31 OK 62 77 - 81 - 3.5=63, 954/3.0=9...(20) HB3 ARG 31 + HD2 ARG 31 OK 62 77 - 81 - 3.5=63, 954/3.0=9...(20) HB3 ARG 31 - HD2 ARG 66 OK 31 100 - 32 - 2258/1.8=3, 2.9/959=3...(15) HB2 ARG 31 - HD2 ARG 66 OK 31 100 - 32 - 2258/1.8=3, 2.9/959=3...(15) HB2 ARG 66 - HD3 ARG 31 OK 24 78 - 31 - 3.7/2262=4, 1.8/2226=3...(14) HB2 ARG 66 - HD2 ARG 31 OK 24 77 - 31 - 3.7/2262=4, 1.8/2226=3...(14) HB2 LYS 84 - HD2 ARG 66 OK 19 92 - 21 - ~2259=2, ~2227=2...(12) HG3 ARG 25 - HD3 ARG 65 OK 19 92 - 20 - 3.0/2199=2, 3.0/2199=2...(6) HB3 LYS 21 - HD2 ARG 66 OK 19 99 - 19 - ~8551=3, 2.9/8552=2...(7) HG2 ARG 25 - HD3 ARG 65 OK 18 89 - 20 - 3.0/2199=2, 3.0/2199=2...(6) HG2 PRO 11 - HD2 ARG 66 OK 11 99 - 11 - 2258/1.8=1 HB3 LYS 21 - HD3 ARG 31 OK 10 76 - 13 - 955/3.0=2, 963/3.0=1, 2.9/8552=1 HB3 LYS 21 - HD2 ARG 31 OK 10 75 - 13 - 955/3.0=2, 963/3.0=1, 2.9/8552=1 HG2 PRO 11 - HD3 ARG 65 lone 9 94 - 9 - ~8940=3 HB2 ARG 66 - HD3 ARG 65 lone 7 96 - 7 - 4.0/6905=2, 3.7/2262=1 QE MET 76 - HD2 ARG 66 lone 5 100 - 5 - QE MET 76 - HD3 ARG 31 lone 4 78 - 5 - QE MET 76 - HD2 ARG 31 lone 4 77 - 5 - HB3 ARG 31 - HD3 ARG 65 lone 4 96 - 4 - HB2 ARG 31 - HD3 ARG 65 lone 4 96 - 4 - HB2 LYS 84 - HD3 ARG 31 lone 4 66 - 6 - HB2 LYS 84 - HD2 ARG 31 lone 4 65 - 6 - HG3 ARG 25 - HD2 ARG 66 lone 3 98 - 3 - HG2 ARG 25 - HD2 ARG 66 lone 3 96 - 3 - HB3 GLU 49 - HD2 ARG 66 lone 3 99 - 3 - HG2 PRO 11 - HD3 ARG 31 lone 2 76 - 3 - HG2 PRO 11 - HD2 ARG 31 lone 2 75 - 3 - HG3 ARG 25 - HD3 ARG 31 lone 2 74 - 2 - HB3 GLU 49 - HD3 ARG 31 lone 2 74 - 2 - HG3 ARG 25 - HD2 ARG 31 lone 2 73 - 2 - HB3 GLU 49 - HD2 ARG 31 lone 2 74 - 2 - HB2 LYS 84 - HD3 ARG 65 lone 2 85 - 2 - HG2 ARG 25 - HD3 ARG 31 lone 2 70 - 2 - HG2 ARG 25 - HD2 ARG 31 lone 2 69 - 2 - HB3 LYS 21 - HD3 ARG 65 lone 1 94 - 1 - QE MET 76 - HD3 ARG 65 lone 1 96 - 1 - HB3 GLU 49 - HD3 ARG 65 lone 1 93 - 1 - Peak 2250 from cnoeabs.peaks (1.87, 3.19, 42.96 ppm; 3.98 A): 2 out of 40 assignments used, quality = 1.00: * HB3 ARG 66 + HD2 ARG 66 OK 100 100 - 100 - 3.7=100 HB3 GLU 64 + HD2 ARG 66 OK 71 97 - 74 - 8997/2.9=22, ~8522=15...(17) HB3 ARG 66 - HD3 ARG 31 OK 43 78 - 56 - 2226=6, 3.7/2262=6...(32) HB3 ARG 66 - HD2 ARG 31 OK 43 77 - 56 - 2226=6, 3.7/2262=6...(32) HB3 LYS 84 - HD2 ARG 66 OK 38 99 - 39 - 2259/1.8=6, 2214/3.7=3...(19) HB3 ARG 66 - HD3 ARG 65 OK 15 96 - 15 - 4.0/6899=3, 3.7/2254=2...(8) HB3 GLU 64 - HD3 ARG 65 OK 14 90 - 16 - 4.4/6889=5, 4.0/6869=3...(6) HB3 PRO 11 - HD2 ARG 66 OK 13 76 - 18 - 2259/1.8=2, 52/3.7=2...(8) HB3 PRO 11 - HD3 ARG 65 OK 12 69 - 17 - ~8940=4, 2.3/2195=1...(4) HB3 LYS 84 - HD3 ARG 31 poor 10 76 - 13 - 2226=1, 2876/6.0=1 HB3 LYS 84 - HD2 ARG 31 poor 10 75 - 13 - 2226=1, 2876/6.0=1 HB3 GLU 72 - HD2 ARG 66 lone 9 98 - 9 - ~8522=1, 2259/1.8=1 HB3 GLU 64 - HD2 ARG 31 poor 9 71 - 12 - 4.4/6889=2, 4.0/6869=2...(4) HB3 GLU 64 - HD3 ARG 31 poor 9 71 - 12 - 4.4/6889=2, 4.0/6869=2...(4) HB3 GLU 56 - HD3 ARG 65 poor 6 54 - 11 - ~8326=1 HB2 GLN 71 - HD3 ARG 65 lone 5 88 - 6 - 2362/5.2=1 HB3 GLU 72 - HD3 ARG 65 lone 5 92 - 6 - 2416/3.4=1 HB2 LEU 29 - HD2 ARG 66 lone 5 85 - 6 - HB3 LYS 84 - HD3 ARG 65 lone 5 94 - 5 - HB2 HIS 4 - HD2 ARG 66 lone 5 100 - 5 - 4.0/6004=1 HG LEU 29 - HD2 ARG 66 lone 5 81 - 6 - HB2 GLN 71 - HD2 ARG 66 lone 5 94 - 5 - HB3 GLU 56 - HD2 ARG 66 lone 4 60 - 6 - 8524/2.9=1, ~8523=1 HB3 PRO 11 - HD3 ARG 31 lone 4 52 - 7 - 52/3.5=1, 52/3.5=1 HB3 PRO 11 - HD2 ARG 31 lone 4 51 - 7 - 52/3.5=1, 52/3.5=1 HB2 LEU 29 - HD3 ARG 65 lone 2 78 - 2 - HB2 HIS 4 - HD3 ARG 65 lone 2 96 - 2 - HG LEU 29 - HD3 ARG 65 lone 2 73 - 2 - HB2 HIS 4 - HD3 ARG 31 lone 1 77 - 2 - HB2 HIS 4 - HD2 ARG 31 lone 1 77 - 2 - HB3 GLU 56 - HD3 ARG 31 lone 1 40 - 3 - HB3 GLU 56 - HD2 ARG 31 lone 1 39 - 3 - HB3 GLU 72 - HD3 ARG 31 lone 1 74 - 2 - HB3 GLU 72 - HD2 ARG 31 lone 1 73 - 2 - HB2 LEU 29 - HD3 ARG 31 lone 1 59 - 2 - HB2 LEU 29 - HD2 ARG 31 lone 1 59 - 2 - HB2 GLN 71 - HD3 ARG 31 lone 1 69 - 2 - HB2 GLN 71 - HD2 ARG 31 lone 1 68 - 2 - HG LEU 29 - HD3 ARG 31 lone 1 56 - 2 - HG LEU 29 - HD2 ARG 31 lone 1 55 - 2 - Peak 2251 from cnoeabs.peaks (1.63, 3.19, 42.96 ppm; 2.88 A): 4 out of 44 assignments used, quality = 1.00: * HG2 ARG 66 + HD2 ARG 66 OK 90 100 - 90 - 3.0=89, 3.0/2249=2...(6) HG3 ARG 66 + HD2 ARG 66 OK 90 100 - 90 - 3.0=89, 3.0/2249=2...(6) HG3 ARG 31 + HD3 ARG 31 OK 70 75 - 93 - 3.0=91, 964/3.5=6...(16) HG3 ARG 31 + HD2 ARG 31 OK 70 74 - 93 - 3.0=91, 964/3.5=6...(16) HG2 ARG 66 - HD3 ARG 31 OK 29 78 - 38 - 3.0/2262=4, 957/3.0=3...(18) HG3 ARG 66 - HD3 ARG 31 OK 29 78 - 38 - 3.0/2262=4, 957/3.0=3...(18) HG2 ARG 66 - HD2 ARG 31 OK 29 77 - 38 - 3.0/2262=4, 957/3.0=3...(18) HG3 ARG 66 - HD2 ARG 31 OK 29 77 - 38 - 3.0/2262=4, 957/3.0=3...(18) HG3 ARG 31 - HD2 ARG 66 OK 28 99 - 29 - 968=3, 2260/1.8=3...(14) HD3 LYS 21 - HD2 ARG 66 OK 16 100 - 16 - ~8551=3, 3.0/8552=2...(7) HD2 LYS 21 - HD2 ARG 66 OK 16 100 - 16 - ~8551=3, 3.0/8552=2...(7) HB3 MET 76 - HD3 ARG 31 OK 13 78 - 17 - 957/3.0=3, 2546/3.5=2...(6) HB3 MET 76 - HD2 ARG 31 OK 13 77 - 17 - 957/3.0=3, 2546/3.5=2...(6) HG2 ARG 66 - HD3 ARG 65 lone 9 96 - 9 - 3.0/2262=1, 4.9/6905=1 HG3 ARG 66 - HD3 ARG 65 lone 9 96 - 9 - 3.0/2262=1, 4.9/6905=1 HD2 LYS 21 - HD3 ARG 31 poor 8 78 - 11 - 957/3.0=1, 491/3.5=1...(4) HD3 LYS 21 - HD3 ARG 31 poor 8 78 - 11 - 957/3.0=1, 491/3.5=1...(4) HD2 LYS 21 - HD2 ARG 31 poor 8 77 - 11 - 957/3.0=1, 491/3.5=1...(4) HD3 LYS 21 - HD2 ARG 31 poor 8 77 - 11 - 957/3.0=1, 491/3.5=1...(4) HG LEU 62 - HD3 ARG 31 poor 8 77 - 10 - 957/3.0=1, 968=1 HG LEU 62 - HD2 ARG 31 poor 8 76 - 10 - 957/3.0=1, 967=1 HG3 ARG 31 - HD3 ARG 65 lone 7 94 - 8 - 968=1, 1.8/959=1 HB3 MET 76 - HD2 ARG 66 lone 6 100 - 6 - HG LEU 20 - HD2 ARG 66 lone 6 99 - 6 - HB2 LYS 51 - HD2 ARG 66 lone 5 99 - 4 - HG LEU 62 - HD3 ARG 65 lone 3 95 - 4 - HG LEU 62 - HD2 ARG 66 lone 3 100 - 3 - HG12 ILE 38 - HD2 ARG 66 lone 3 99 - 3 - HD3 LYS 37 - HD2 ARG 66 lone 3 90 - 3 - HG LEU 20 - HD3 ARG 65 lone 1 94 - 2 - HB2 LYS 51 - HD3 ARG 31 lone 1 74 - 2 - HB2 LYS 51 - HD2 ARG 31 lone 1 74 - 2 - HG LEU 20 - HD3 ARG 31 lone 1 76 - 2 - HG LEU 20 - HD2 ARG 31 lone 1 75 - 2 - HG12 ILE 38 - HD3 ARG 31 lone 1 74 - 1 - HG12 ILE 38 - HD2 ARG 31 lone 1 74 - 1 - HB3 MET 76 - HD3 ARG 65 lone 1 96 - 1 - HD3 LYS 37 - HD3 ARG 31 lone 1 65 - 1 - HD3 LYS 21 - HD3 ARG 65 lone 1 96 - 1 - HD2 LYS 21 - HD3 ARG 65 lone 1 96 - 1 - HD3 LYS 37 - HD2 ARG 31 lone 1 64 - 1 - HG12 ILE 38 - HD3 ARG 65 lone 1 93 - 1 - HD3 LYS 37 - HD3 ARG 65 lone 1 83 - 1 - HB2 LYS 51 - HD3 ARG 65 lone 0 93 - 0 - Peak 2252 from cnoeabs.peaks (1.63, 3.19, 42.96 ppm; 2.88 A): 4 out of 44 assignments used, quality = 1.00: * HG3 ARG 66 + HD2 ARG 66 OK 90 100 - 90 - 3.0=89, 3.0/2249=2...(6) HG2 ARG 66 + HD2 ARG 66 OK 90 100 - 90 - 3.0=89, 3.0/2249=2...(6) HG3 ARG 31 + HD3 ARG 31 OK 69 74 - 93 - 3.0=91, 964/3.5=6...(16) HG3 ARG 31 + HD2 ARG 31 OK 68 73 - 93 - 3.0=91, 964/3.5=6...(16) HG3 ARG 66 - HD3 ARG 31 OK 29 78 - 38 - 3.0/2262=4, 957/3.0=3...(18) HG2 ARG 66 - HD3 ARG 31 OK 29 78 - 38 - 3.0/2262=4, 957/3.0=3...(18) HG3 ARG 66 - HD2 ARG 31 OK 29 77 - 38 - 3.0/2262=4, 957/3.0=3...(18) HG2 ARG 66 - HD2 ARG 31 OK 29 77 - 38 - 3.0/2262=4, 957/3.0=3...(18) HG3 ARG 31 - HD2 ARG 66 OK 28 98 - 29 - 2260/1.8=3, 968=3...(14) HD3 LYS 21 - HD2 ARG 66 OK 16 100 - 16 - ~8551=3, 3.0/8552=2...(7) HD2 LYS 21 - HD2 ARG 66 OK 16 100 - 16 - ~8551=3, 3.0/8552=2...(7) HB3 MET 76 - HD3 ARG 31 OK 13 78 - 17 - 957/3.0=3, 2546/3.5=2...(6) HB3 MET 76 - HD2 ARG 31 OK 13 77 - 17 - 957/3.0=3, 2546/3.5=2...(6) HG3 ARG 66 - HD3 ARG 65 lone 9 96 - 9 - 3.0/2262=1, 4.9/6905=1 HG2 ARG 66 - HD3 ARG 65 lone 9 96 - 9 - 3.0/2262=1, 4.9/6905=1 HD2 LYS 21 - HD3 ARG 31 poor 8 78 - 11 - 957/3.0=1, 491/3.5=1...(4) HD3 LYS 21 - HD3 ARG 31 poor 8 78 - 11 - 957/3.0=1, 491/3.5=1...(4) HD2 LYS 21 - HD2 ARG 31 poor 8 77 - 11 - 957/3.0=1, 491/3.5=1...(4) HD3 LYS 21 - HD2 ARG 31 poor 8 77 - 11 - 957/3.0=1, 491/3.5=1...(4) HG LEU 62 - HD3 ARG 31 poor 8 78 - 10 - 957/3.0=1, 968=1 HG LEU 62 - HD2 ARG 31 poor 8 77 - 10 - 957/3.0=1, 967=1 HG3 ARG 31 - HD3 ARG 65 lone 7 92 - 8 - 968=1, 1.8/959=1 HB3 MET 76 - HD2 ARG 66 lone 6 100 - 6 - HG LEU 20 - HD2 ARG 66 lone 6 99 - 6 - HB2 LYS 51 - HD2 ARG 66 lone 5 99 - 4 - HG LEU 62 - HD3 ARG 65 lone 3 96 - 4 - HG LEU 62 - HD2 ARG 66 lone 3 100 - 3 - HG12 ILE 38 - HD2 ARG 66 lone 3 97 - 3 - HD3 LYS 37 - HD2 ARG 66 lone 2 87 - 3 - HB2 LYS 51 - HD3 ARG 31 lone 2 76 - 2 - HB2 LYS 51 - HD2 ARG 31 lone 2 75 - 2 - HG LEU 20 - HD3 ARG 65 lone 1 93 - 2 - HG LEU 20 - HD3 ARG 31 lone 1 74 - 2 - HG LEU 20 - HD2 ARG 31 lone 1 74 - 2 - HG12 ILE 38 - HD3 ARG 31 lone 1 73 - 1 - HG12 ILE 38 - HD2 ARG 31 lone 1 72 - 1 - HB3 MET 76 - HD3 ARG 65 lone 1 96 - 1 - HD3 LYS 21 - HD3 ARG 65 lone 1 96 - 1 - HD2 LYS 21 - HD3 ARG 65 lone 1 96 - 1 - HD3 LYS 37 - HD3 ARG 31 lone 1 61 - 1 - HD3 LYS 37 - HD2 ARG 31 lone 1 60 - 1 - HG12 ILE 38 - HD3 ARG 65 lone 1 91 - 1 - HD3 LYS 37 - HD3 ARG 65 lone 1 80 - 1 - HB2 LYS 51 - HD3 ARG 65 lone 0 94 - 0 - Peak 2253 from cnoeabs.peaks (3.19, 3.19, 42.96 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD2 ARG 66 + HD2 ARG 66 OK 100 100 - 100 HD3 ARG 65 + HD3 ARG 65 OK 96 96 - 100 HD3 ARG 31 + HD3 ARG 31 OK 77 77 - 100 HD2 ARG 31 + HD2 ARG 31 OK 76 76 - 100 Peak 2254 from cnoeabs.peaks (3.34, 3.19, 42.96 ppm; 2.94 A): 1 out of 20 assignments used, quality = 1.00: * HD3 ARG 66 + HD2 ARG 66 OK 100 100 - 100 - 1.8=100 HD3 ARG 66 - HD3 ARG 31 OK 31 78 - 40 - 2262=9, 2262/1.8=6...(18) HD3 ARG 66 - HD2 ARG 31 OK 30 77 - 40 - 2262=9, 2262/1.8=6...(18) HD3 ARG 66 - HD3 ARG 65 OK 12 96 - 12 - 2262=3, 2.9/8517=1 HB2 ASN 12 - HD2 ARG 66 poor 10 81 - 12 - 8519/2.9=2, 2227/3.7=2...(8) HB3 CYS 54 - HD2 ARG 66 lone 5 96 - 5 - ~1805=1 HB3 HIS 23 - HD2 ARG 66 lone 2 78 - 2 - HB2 HIS 23 - HD2 ARG 66 lone 2 78 - 2 - HB2 ASN 12 - HD3 ARG 65 lone 1 73 - 1 - HB2 ASN 12 - HD3 ARG 31 lone 1 56 - 1 - HB3 CYS 54 - HD3 ARG 65 lone 0 89 - 1 - HB2 ASN 12 - HD2 ARG 31 lone 0 55 - 1 - HB3 CYS 54 - HD3 ARG 31 lone 0 70 - 1 - HB3 CYS 54 - HD2 ARG 31 lone 0 69 - 1 - HB3 HIS 23 - HD3 ARG 65 lone 0 71 - 0 - HB2 HIS 23 - HD3 ARG 65 lone 0 71 - 0 - HB2 HIS 23 - HD3 ARG 31 lone 0 54 - 1 - HB3 HIS 23 - HD3 ARG 31 lone 0 54 - 1 - HB2 HIS 23 - HD2 ARG 31 lone 0 53 - 1 - HB3 HIS 23 - HD2 ARG 31 lone 0 53 - 1 - Peak 2258 from cnoeabs.peaks (1.79, 3.34, 42.96 ppm; 4.30 A): 3 out of 10 assignments used, quality = 1.00: * HB2 ARG 66 + HD3 ARG 66 OK 100 100 - 100 - 3.7=100 HB2 ARG 31 + HD3 ARG 66 OK 64 100 - 65 - 3.5/2262=7, 3.5/2262=7...(37) HB3 ARG 31 + HD3 ARG 66 OK 64 100 - 65 - 3.5/2262=7, 3.5/2262=7...(37) HB3 LYS 21 - HD3 ARG 66 OK 38 99 - 38 - 2.9/8551=10, ~8552=3...(16) HB2 LYS 84 - HD3 ARG 66 OK 37 92 - 41 - 1.8/2259=6, 2218=4...(18) HG2 PRO 11 - HD3 ARG 66 OK 21 99 - 21 - 2.3/2259=2, ~8518=2...(10) QE MET 76 - HD3 ARG 66 OK 11 100 - 10 - ~8521=2, ~8549=1 HG3 ARG 25 - HD3 ARG 66 lone 7 98 - 7 - HG2 ARG 25 - HD3 ARG 66 lone 6 96 - 6 - HB3 GLU 49 - HD3 ARG 66 lone 6 99 - 6 - ~8523=1 Peak 2259 from cnoeabs.peaks (1.87, 3.34, 42.96 ppm; 4.12 A): 2 out of 10 assignments used, quality = 1.00: * HB3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 - 3.7=100 HB3 GLU 64 + HD3 ARG 66 OK 71 97 - 74 - 8997/2.9=23, ~8522=17...(16) HB3 LYS 84 - HD3 ARG 66 OK 41 99 - 41 - 2227=6, 1.8/2258=4...(19) HB3 PRO 11 - HD3 ARG 66 OK 16 76 - 21 - 4.3/6019=3, 52/3.7=2...(10) HB3 GLU 72 - HD3 ARG 66 lone 9 98 - 9 - ~8522=2 HB2 LEU 29 - HD3 ARG 66 lone 5 85 - 6 - HB2 HIS 4 - HD3 ARG 66 lone 5 100 - 5 - 4.0/2264=2 HG LEU 29 - HD3 ARG 66 lone 5 81 - 6 - HB2 GLN 71 - HD3 ARG 66 lone 5 95 - 5 - HB3 GLU 56 - HD3 ARG 66 lone 4 60 - 6 - 8524/2.9=1, ~8523=1 Peak 2260 from cnoeabs.peaks (1.63, 3.34, 42.96 ppm; 3.44 A): 3 out of 11 assignments used, quality = 1.00: * HG2 ARG 66 + HD3 ARG 66 OK 100 100 - 100 - 3.0=100 HG3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 - 3.0=100 HG3 ARG 31 + HD3 ARG 66 OK 46 99 - 47 - 3.0/2262=6, 3.0/2262=6...(23) HD2 LYS 21 - HD3 ARG 66 OK 23 100 - 23 - 3.0/8551=6, ~8552=2...(9) HD3 LYS 21 - HD3 ARG 66 OK 23 100 - 23 - 3.0/8551=6, ~8552=2...(9) HG LEU 20 - HD3 ARG 66 OK 10 99 - 10 - 3.7/384=2, 404/5.9=1 HB3 MET 76 - HD3 ARG 66 lone 10 100 - 10 - ~8521=1 HB2 LYS 51 - HD3 ARG 66 lone 8 99 - 8 - 3.0/1663=2 HG12 ILE 38 - HD3 ARG 66 lone 4 99 - 4 - HD3 LYS 37 - HD3 ARG 66 lone 4 90 - 4 - HG LEU 62 - HD3 ARG 66 lone 4 100 - 4 - Peak 2261 from cnoeabs.peaks (1.63, 3.34, 42.96 ppm; 3.44 A): 3 out of 11 assignments used, quality = 1.00: * HG3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 - 3.0=100 HG2 ARG 66 + HD3 ARG 66 OK 100 100 - 100 - 3.0=100 HG3 ARG 31 + HD3 ARG 66 OK 46 98 - 47 - 3.0/2262=6, 3.0/2262=6...(23) HD2 LYS 21 - HD3 ARG 66 OK 23 100 - 23 - 3.0/8551=6, ~8552=2...(9) HD3 LYS 21 - HD3 ARG 66 OK 23 100 - 23 - 3.0/8551=6, ~8552=2...(9) HG LEU 20 - HD3 ARG 66 OK 10 99 - 10 - 3.7/384=2, 404/5.9=1 HB3 MET 76 - HD3 ARG 66 lone 10 100 - 10 - ~8521=1 HB2 LYS 51 - HD3 ARG 66 lone 8 99 - 8 - 3.0/1663=2 HG12 ILE 38 - HD3 ARG 66 lone 4 97 - 4 - HG LEU 62 - HD3 ARG 66 lone 4 100 - 4 - HD3 LYS 37 - HD3 ARG 66 lone 4 87 - 4 - Peak 2262 from cnoeabs.peaks (3.19, 3.34, 42.96 ppm; 2.81 A): 1 out of 7 assignments used, quality = 1.00: * HD2 ARG 66 + HD3 ARG 66 OK 100 100 - 100 - 1.8=100 HD3 ARG 31 - HD3 ARG 66 OK 35 100 - 35 - 2254=7, 1.8/2254=5...(16) HD2 ARG 31 - HD3 ARG 66 OK 34 100 - 35 - 2254=7, 1.8/2254=5...(16) HD3 ARG 65 - HD3 ARG 66 OK 11 100 - 11 - 2254=3, 8517/2.9=1 HD3 ARG 63 - HD3 ARG 66 lone 5 100 - 4 - HD3 ARG 36 - HD3 ARG 66 lone 3 76 - 4 - 6.1/2264=1 HB2 HIS 3 - HD3 ARG 66 lone 2 97 - 2 - Peak 2263 from cnoeabs.peaks (3.34, 3.34, 42.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 Peak 2264 from cnoeabs.peaks (8.25, 3.34, 42.96 ppm; 5.91 A): 3 out of 3 assignments used, quality = 0.92: * H VAL 67 + HD3 ARG 66 OK 83 100 - 83 - 2210/5.5=30, 6907/5.9=30...(7) H ARG 36 + HD3 ARG 66 OK 42 100 - 42 - 2219/3.7=9, 2228/3.7=9...(8) H HIS 4 + HD3 ARG 66 OK 14 73 - 19 - 6004/1.8=3, 6008/3.7=3...(7) Peak 2265 from cnoeabs.peaks (8.25, 3.89, 62.97 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 67 + HA VAL 67 OK 100 100 - 100 - 3.0=100 H ARG 36 - HA VAL 67 OK 40 100 - 40 - 2277/3.2=9, 2271/3.0=9...(8) H HIS 4 - HA VAL 67 lone 4 73 - 4 - Peak 2266 from cnoeabs.peaks (3.89, 3.89, 62.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 67 + HA VAL 67 OK 100 100 - 100 Peak 2267 from cnoeabs.peaks (1.90, 3.89, 62.97 ppm; 3.31 A): 1 out of 14 assignments used, quality = 1.00: * HB VAL 67 + HA VAL 67 OK 100 100 - 100 - 3.0=100 HB2 MET 59 - HA VAL 67 OK 23 100 - 24 - 1.8/1915=4, 1906=3...(9) HB2 GLU 56 - HA VAL 67 OK 16 81 - 20 - 6918/3.0=2, 1.8/1851=2...(8) HB3 ARG 36 - HA VAL 67 OK 15 71 - 21 - 3.9/2265=5, 6918/3.0=3...(9) QE MET 42 - HA VAL 67 lone 10 98 - 10 - 6925/3.6=2, 6918/3.0=1...(4) HB ILE 33 - HA VAL 67 lone 9 100 - 9 - 2279/3.2=1, 4.0/9030=1...(4) HB3 PRO 11 - HA VAL 67 lone 8 98 - 8 - 6925/3.6=2, 6918/3.0=1...(4) HB2 GLN 71 - HA VAL 67 lone 7 85 - 9 - ~8698=2, 2279/3.2=1, 2285/3.2=1 HB2 PRO 43 - HA VAL 67 lone 6 97 - 6 - QE MET 82 - HA VAL 67 lone 6 76 - 8 - 5.4/9040=2, 6925/3.6=1 HB3 LYS 84 - HA VAL 67 lone 5 68 - 8 - 6912/3.0=2, ~6911=2, ~2219=1 HB2 ARG 25 - HA VAL 67 lone 3 83 - 3 - HB3 GLU 72 - HA VAL 67 lone 2 76 - 3 - HB2 HIS 4 - HA VAL 67 lone 1 60 - 2 - Peak 2268 from cnoeabs.peaks (0.59, 3.89, 62.97 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 67 + HA VAL 67 OK 100 100 - 100 - 3.2=100 QD1 LEU 35 - HA VAL 67 OK 41 100 - 42 - 6919/3.0=7, 2274/3.0=6...(14) QD1 ILE 38 - HA VAL 67 OK 20 89 - 23 - 2274/3.0=3, 6926/3.6=3...(8) Peak 2269 from cnoeabs.peaks (0.80, 3.89, 62.97 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 67 + HA VAL 67 OK 100 100 - 100 - 3.2=100 Peak 2270 from cnoeabs.peaks (7.50, 3.89, 62.97 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * H HIS 68 + HA VAL 67 OK 100 100 - 100 - 3.6=100 H GLN 83 - HA VAL 67 OK 32 99 - 32 - 6921/3.0=10, 2276/3.0=7...(6) H LEU 41 - HA VAL 67 OK 21 89 - 24 - 6921/3.0=5, 2276/3.0=3...(6) H PHE 74 - HA VAL 67 OK 14 76 - 18 - 8747/3.2=5, 2288/3.2=3...(5) Peak 2271 from cnoeabs.peaks (8.25, 1.90, 32.10 ppm; 3.49 A): 2 out of 3 assignments used, quality = 0.92: * H VAL 67 + HB VAL 67 OK 88 100 - 88 - 4.0=68, 6920/2.1=39...(5) H ARG 36 + HB VAL 67 OK 37 100 - 38 - 2277/2.1=10, 2283/2.1=9...(8) H HIS 4 - HB VAL 67 lone 3 73 - 4 - Peak 2272 from cnoeabs.peaks (3.89, 1.90, 32.10 ppm; 3.28 A): 1 out of 7 assignments used, quality = 1.00: * HA VAL 67 + HB VAL 67 OK 100 100 - 100 - 3.0=100 HA LEU 20 - HB VAL 67 OK 20 100 - 20 - 2278/2.1=5, 2284/2.1=4...(10) HA GLU 56 - HB VAL 67 OK 17 95 - 18 - 2278/2.1=3, 2284/2.1=3...(5) HA GLU 40 - HB VAL 67 poor 9 78 - 11 - 3.6/2276=2, 2278/2.1=2...(6) HA GLU 14 - HB VAL 67 lone 4 100 - 4 - 2278/2.1=1 HA2 GLY 52 - HB VAL 67 lone 4 85 - 4 - HB2 SER 46 - HB VAL 67 lone 3 95 - 3 - Peak 2273 from cnoeabs.peaks (1.90, 1.90, 32.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 67 + HB VAL 67 OK 100 100 - 100 Peak 2274 from cnoeabs.peaks (0.59, 1.90, 32.10 ppm; 2.91 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 67 + HB VAL 67 OK 100 100 - 100 - 2.1=100 QD1 LEU 35 - HB VAL 67 OK 29 100 - 29 - 2286/2.1=6, 2268/3.0=5...(11) QD1 ILE 38 - HB VAL 67 OK 17 89 - 19 - 2286/2.1=3, 2268/3.0=3...(8) Peak 2275 from cnoeabs.peaks (0.80, 1.90, 32.10 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 67 + HB VAL 67 OK 100 100 - 100 - 2.1=100 Peak 2276 from cnoeabs.peaks (7.50, 1.90, 32.10 ppm; 3.72 A): 4 out of 4 assignments used, quality = 0.94: * H HIS 68 + HB VAL 67 OK 89 100 - 89 - 4.5=57, 6927/2.1=34...(12) H GLN 83 + HB VAL 67 OK 30 99 - 31 - 6921/4.0=6, 2288/2.1=6...(6) H LEU 41 + HB VAL 67 OK 15 89 - 16 - 2270/3.0=3, 2288/2.1=3...(6) H PHE 74 + HB VAL 67 OK 13 76 - 17 - 8747/2.1=4, 2288/2.1=3...(5) Peak 2277 from cnoeabs.peaks (8.25, 0.59, 20.57 ppm; 3.91 A): 2 out of 3 assignments used, quality = 0.99: * H VAL 67 + QG1 VAL 67 OK 98 100 - 98 - 4.0=92, 6920/2.1=45...(5) H ARG 36 + QG1 VAL 67 OK 55 100 - 56 - 2271/2.1=11, 2283/2.1=11...(15) H HIS 4 - QG1 VAL 67 lone 4 73 - 5 - 2283/2.1=1, 2271/2.1=1 Peak 2278 from cnoeabs.peaks (3.89, 0.59, 20.57 ppm; 3.31 A): 1 out of 7 assignments used, quality = 1.00: * HA VAL 67 + QG1 VAL 67 OK 100 100 - 100 - 3.2=100 HA LEU 20 - QG1 VAL 67 OK 24 100 - 24 - 2272/2.1=4, 2284/2.1=4...(7) HA GLU 56 - QG1 VAL 67 OK 16 95 - 17 - 2272/2.1=3, 2284/2.1=3...(6) HA GLU 40 - QG1 VAL 67 poor 8 78 - 11 - 2272/2.1=2, 2284/2.1=2...(5) HA GLU 14 - QG1 VAL 67 lone 5 100 - 5 - HA2 GLY 52 - QG1 VAL 67 lone 4 85 - 5 - HB2 SER 46 - QG1 VAL 67 lone 4 95 - 4 - Peak 2279 from cnoeabs.peaks (1.90, 0.59, 20.57 ppm; 2.92 A): 1 out of 14 assignments used, quality = 1.00: * HB VAL 67 + QG1 VAL 67 OK 100 100 - 100 - 2.1=100 HB2 MET 59 - QG1 VAL 67 OK 17 100 - 18 - 4.6/9037=7, 2285/2.1=3...(5) HB2 GLU 56 - QG1 VAL 67 OK 10 81 - 12 - 3.0/2278=2, 2285/2.1=2 HB ILE 33 - QG1 VAL 67 lone 10 100 - 10 - 4.0/9033=1, 2285/2.1=1 HB2 GLN 71 - QG1 VAL 67 poor 10 85 - 11 - 3.0/8698=2, 4.6/8705=1...(5) HB3 ARG 36 - QG1 VAL 67 poor 9 71 - 13 - 3.9/2277=4, 1135/4.0=2...(5) QE MET 42 - QG1 VAL 67 lone 7 98 - 8 - 2285/2.1=1 HB3 PRO 11 - QG1 VAL 67 lone 7 98 - 7 - 2285/2.1=1 QE MET 82 - QG1 VAL 67 lone 5 76 - 6 - 5.4/8570=2 HB2 PRO 43 - QG1 VAL 67 lone 4 97 - 4 - HB3 LYS 84 - QG1 VAL 67 lone 2 68 - 3 - 6912/4.0=1 HB2 ARG 25 - QG1 VAL 67 lone 2 83 - 2 - HB3 GLU 72 - QG1 VAL 67 lone 2 76 - 2 - HB2 HIS 4 - QG1 VAL 67 lone 1 60 - 1 - Peak 2280 from cnoeabs.peaks (0.59, 0.59, 20.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 67 + QG1 VAL 67 OK 100 100 - 100 Peak 2281 from cnoeabs.peaks (0.80, 0.59, 20.57 ppm; 2.60 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 67 + QG1 VAL 67 OK 100 100 - 100 - 2.1=100 Peak 2282 from cnoeabs.peaks (7.50, 0.59, 20.57 ppm; 4.58 A): 1 out of 4 assignments used, quality = 1.00: * H HIS 68 + QG1 VAL 67 OK 100 100 - 100 - 4.3=100 H GLN 83 - QG1 VAL 67 OK 39 99 - 39 - 2276/2.1=9, 6921/4.0=9...(8) H PHE 74 - QG1 VAL 67 OK 32 76 - 42 - 8747=8, 3.8/8753=7...(14) H LEU 41 - QG1 VAL 67 OK 22 89 - 24 - 2276/2.1=5, 2288/2.1=4...(5) Peak 2283 from cnoeabs.peaks (8.25, 0.80, 20.29 ppm; 3.39 A): 2 out of 3 assignments used, quality = 0.86: * H VAL 67 + QG2 VAL 67 OK 80 100 - 80 - 4.0=60, 2271/2.1=22...(5) H ARG 36 + QG2 VAL 67 OK 31 100 - 31 - 2277/2.1=9, 2271/2.1=9...(5) H HIS 4 - QG2 VAL 67 lone 3 73 - 4 - Peak 2284 from cnoeabs.peaks (3.89, 0.80, 20.29 ppm; 3.32 A): 1 out of 7 assignments used, quality = 1.00: * HA VAL 67 + QG2 VAL 67 OK 100 100 - 100 - 3.2=100 HA LEU 20 - QG2 VAL 67 OK 19 100 - 19 - 2278/2.1=5, 2272/2.1=4...(6) HA GLU 56 - QG2 VAL 67 OK 15 95 - 16 - 2272/2.1=3, 2278/2.1=3...(6) HA GLU 40 - QG2 VAL 67 lone 8 78 - 10 - 2272/2.1=2, 3.6/2288=2...(5) HA GLU 14 - QG2 VAL 67 lone 4 100 - 4 - 2278/2.1=1 HB2 SER 46 - QG2 VAL 67 lone 3 95 - 3 - HA2 GLY 52 - QG2 VAL 67 lone 3 85 - 4 - Peak 2285 from cnoeabs.peaks (1.90, 0.80, 20.29 ppm; 3.21 A): 1 out of 14 assignments used, quality = 1.00: * HB VAL 67 + QG2 VAL 67 OK 100 100 - 100 - 2.1=100 HB2 MET 59 - QG2 VAL 67 OK 19 100 - 19 - 4.6/9038=6, 2279/2.1=3...(6) HB2 GLU 56 - QG2 VAL 67 OK 12 81 - 15 - 3.0/2284=2, 2279/2.1=2...(6) HB ILE 33 - QG2 VAL 67 lone 10 100 - 10 - 2279/2.1=2, 4.0/9035=2 HB3 ARG 36 - QG2 VAL 67 poor 9 71 - 13 - 3.9/2283=5, 1135/4.0=2...(4) HB2 GLN 71 - QG2 VAL 67 lone 8 85 - 10 - ~8698=2, 2279/2.1=2, ~8701=1 HB3 PRO 11 - QG2 VAL 67 lone 8 98 - 8 - 2279/2.1=1, 6925/4.3=1 QE MET 42 - QG2 VAL 67 lone 7 98 - 8 - 2279/2.1=1, 6925/4.3=1 QE MET 82 - QG2 VAL 67 lone 6 76 - 8 - 5.4/8571=2 HB2 PRO 43 - QG2 VAL 67 lone 5 97 - 5 - HB3 GLU 72 - QG2 VAL 67 lone 4 76 - 6 - 4.6/9039=4 HB3 LYS 84 - QG2 VAL 67 lone 3 68 - 4 - 6912/4.0=1 HB2 ARG 25 - QG2 VAL 67 lone 2 83 - 3 - HB2 HIS 4 - QG2 VAL 67 lone 1 60 - 1 - Peak 2286 from cnoeabs.peaks (0.59, 0.80, 20.29 ppm; 2.79 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 67 + QG2 VAL 67 OK 100 100 - 100 - 2.1=100 QD1 LEU 35 - QG2 VAL 67 OK 26 100 - 26 - 2274/2.1=6, 2268/3.2=4...(10) QD1 ILE 38 - QG2 VAL 67 OK 15 89 - 16 - 2274/2.1=3, 2268/3.2=2...(7) Peak 2287 from cnoeabs.peaks (0.80, 0.80, 20.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 67 + QG2 VAL 67 OK 100 100 - 100 Peak 2288 from cnoeabs.peaks (7.50, 0.80, 20.29 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.98: * H HIS 68 + QG2 VAL 67 OK 98 100 - 98 - 4.3=90, 4.6/6920=26...(14) H GLN 83 - QG2 VAL 67 OK 34 99 - 34 - 2276/2.1=8, 6921/4.0=8...(7) H PHE 74 - QG2 VAL 67 OK 20 76 - 26 - 4.7/9039=7, 8747/2.1=6...(8) H LEU 41 - QG2 VAL 67 OK 18 89 - 20 - 2276/2.1=4, 2270/3.2=4...(6) Peak 2289 from cnoeabs.peaks (7.50, 5.08, 54.93 ppm; 3.83 A): 1 out of 4 assignments used, quality = 1.00: * H HIS 68 + HA HIS 68 OK 100 100 - 100 - 3.0=100 H PHE 74 - HA HIS 68 OK 17 76 - 22 - 6935/3.6=4, 7023/3.0=3...(10) H GLN 83 - HA HIS 68 OK 14 99 - 14 - 6935/3.6=3, 2276/8578=2...(7) H LEU 41 - HA HIS 68 lone 8 89 - 9 - 7967/3.0=2, 7967/3.0=2...(4) Peak 2290 from cnoeabs.peaks (5.08, 5.08, 54.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 68 + HA HIS 68 OK 100 100 - 100 Peak 2291 from cnoeabs.peaks (2.89, 5.08, 54.93 ppm; 3.28 A): 2 out of 9 assignments used, quality = 1.00: * HB2 HIS 68 + HA HIS 68 OK 100 100 - 100 - 3.0=100 HB3 HIS 68 + HA HIS 68 OK 100 100 - 100 - 3.0=100 HB3 ASP 73 - HA HIS 68 OK 21 100 - 22 - ~8583=5, 6938/3.6=4...(7) HE2 LYS 80 - HA HIS 68 lone 8 92 - 9 - 5.2/8632=3, 6937/3.6=1 HE3 LYS 80 - HA HIS 68 lone 5 65 - 8 - 5.2/8632=3 HG3 MET 42 - HA HIS 68 lone 5 68 - 7 - 3.3/8599=1 HE2 LYS 21 - HA HIS 68 lone 4 78 - 4 - HE3 LYS 37 - HA HIS 68 lone 3 95 - 3 - HB2 CYS 54 - HA HIS 68 lone 2 83 - 2 - Peak 2292 from cnoeabs.peaks (2.89, 5.08, 54.93 ppm; 3.28 A): 2 out of 9 assignments used, quality = 1.00: * HB3 HIS 68 + HA HIS 68 OK 100 100 - 100 - 3.0=100 HB2 HIS 68 + HA HIS 68 OK 100 100 - 100 - 3.0=100 HB3 ASP 73 - HA HIS 68 OK 21 100 - 22 - ~8583=5, 6938/3.6=4...(7) HE2 LYS 80 - HA HIS 68 lone 8 90 - 9 - 5.2/8632=3, 6937/3.6=1 HG3 MET 42 - HA HIS 68 lone 5 71 - 7 - 3.3/8599=1 HE3 LYS 80 - HA HIS 68 lone 5 63 - 8 - 5.2/8632=3 HE2 LYS 21 - HA HIS 68 lone 3 76 - 4 - HE3 LYS 37 - HA HIS 68 lone 3 93 - 3 - HB2 CYS 54 - HA HIS 68 lone 2 81 - 2 - Peak 2293 from cnoeabs.peaks (6.81, 5.08, 54.93 ppm; 5.94 A): 2 out of 4 assignments used, quality = 1.00: * HD2 HIS 68 + HA HIS 68 OK 100 100 - 100 - 4.7=100 HD21 ASN 28 + HA HIS 68 OK 70 73 - 95 - 1.7/7600=48, 3.5/7598=46...(13) HD21 ASN 12 - HA HIS 68 OK 40 100 - 40 - 3.5/8598=12, 6939/3.6=9...(11) HE21 GLN 83 - HA HIS 68 OK 22 100 - 22 - 6931/3.0=5, 7599=4...(8) Peak 2295 from cnoeabs.peaks (8.56, 5.08, 54.93 ppm; 3.02 A): 2 out of 3 assignments used, quality = 0.81: * H VAL 69 + HA HIS 68 OK 78 100 - 78 - 3.6=61, 4.0/8631=11...(12) H ASN 12 + HA HIS 68 OK 15 99 - 15 - 4.0/7597=3, 6933/3.0=2...(5) H LEU 35 - HA HIS 68 lone 9 100 - 9 - 6933/3.0=3, 2322/8631=1...(5) Peak 2296 from cnoeabs.peaks (7.50, 2.89, 31.45 ppm; 3.70 A): 2 out of 8 assignments used, quality = 0.99: H HIS 68 + HB3 HIS 68 OK 88 100 - 88 - 4.0=81, 6930/1.8=16...(7) * H HIS 68 + HB2 HIS 68 OK 88 100 - 88 - 4.0=81, 6930/1.8=16...(7) H PHE 74 - HB2 HIS 68 OK 20 76 - 26 - 7023=4, 2289/3.0=3...(12) H PHE 74 - HB3 HIS 68 OK 20 76 - 26 - 7023=4, 2289/3.0=3...(12) H LEU 41 - HB3 HIS 68 OK 11 89 - 12 - 7967=2, 7967/1.8=2...(5) H LEU 41 - HB2 HIS 68 OK 11 89 - 12 - 7967/1.8=2, 7967=2...(5) H GLN 83 - HB3 HIS 68 lone 9 99 - 9 - 2289/3.0=3, 6935/4.6=2 H GLN 83 - HB2 HIS 68 lone 9 99 - 9 - 2289/3.0=3, 6935/4.6=2 Peak 2297 from cnoeabs.peaks (5.08, 2.89, 31.45 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: * HA HIS 68 + HB2 HIS 68 OK 100 100 - 100 - 3.0=100 HA HIS 68 + HB3 HIS 68 OK 100 100 - 100 - 3.0=100 Peak 2298 from cnoeabs.peaks (2.89, 2.89, 31.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 HIS 68 + HB2 HIS 68 OK 100 100 - 100 HB3 HIS 68 + HB3 HIS 68 OK 100 100 - 100 Peak 2299 from cnoeabs.peaks (2.89, 2.89, 31.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 HIS 68 + HB3 HIS 68 OK 100 100 - 100 HB2 HIS 68 + HB2 HIS 68 OK 100 100 - 100 Reference assignment not found: HB3 HIS 68 - HB2 HIS 68 Peak 2300 from cnoeabs.peaks (6.81, 2.89, 31.45 ppm; 4.30 A): 2 out of 8 assignments used, quality = 1.00: * HD2 HIS 68 + HB2 HIS 68 OK 100 100 - 100 - 3.9=100 HD2 HIS 68 + HB3 HIS 68 OK 100 100 - 100 - 3.9=100 HD21 ASN 28 - HB2 HIS 68 OK 44 73 - 60 - ~7600=19, 7599/3.0=15...(11) HD21 ASN 28 - HB3 HIS 68 OK 44 73 - 60 - ~7600=19, 7599/3.0=15...(11) HD21 ASN 12 - HB2 HIS 68 OK 13 100 - 13 - 6939/4.6=4, 2293/3.0=3 HD21 ASN 12 - HB3 HIS 68 OK 13 100 - 13 - 6939/4.6=4, 2293/3.0=3 HE21 GLN 83 - HB3 HIS 68 lone 8 100 - 8 - 6931/4.0=2, 2293/3.0=2 HE21 GLN 83 - HB2 HIS 68 lone 8 100 - 8 - 6931/4.0=2, 2293/3.0=2 Peak 2302 from cnoeabs.peaks (8.56, 2.89, 31.45 ppm; 3.94 A): 2 out of 6 assignments used, quality = 0.98: * H VAL 69 + HB2 HIS 68 OK 87 100 - 87 - 4.6=62, 6936/3.0=40...(12) H VAL 69 + HB3 HIS 68 OK 87 100 - 87 - 4.6=62, 6936/3.0=40...(12) H LEU 35 - HB2 HIS 68 OK 14 100 - 14 - 6933/4.0=5, 2295/3.0=3 H LEU 35 - HB3 HIS 68 OK 14 100 - 14 - 6933/4.0=5, 2295/3.0=3 H ASN 12 - HB2 HIS 68 OK 13 99 - 13 - 2295/3.0=5, 6933/4.0=3 H ASN 12 - HB3 HIS 68 OK 13 99 - 13 - 2295/3.0=5, 6933/4.0=3 Peak 2303 from cnoeabs.peaks (7.50, 2.89, 31.45 ppm; 3.70 A): 2 out of 8 assignments used, quality = 0.99: * H HIS 68 + HB3 HIS 68 OK 88 100 - 88 - 4.0=81, 6930/1.8=16...(7) H HIS 68 + HB2 HIS 68 OK 88 100 - 88 - 4.0=81, 6930/1.8=16...(7) H PHE 74 - HB2 HIS 68 OK 20 76 - 26 - 7023=4, 2289/3.0=3...(12) H PHE 74 - HB3 HIS 68 OK 20 76 - 26 - 7023=4, 2289/3.0=3...(12) H LEU 41 - HB3 HIS 68 OK 11 89 - 12 - 7967=2, 7967/1.8=2...(5) H LEU 41 - HB2 HIS 68 OK 11 89 - 12 - 7967/1.8=2, 7967=2...(5) H GLN 83 - HB3 HIS 68 lone 9 99 - 9 - 2289/3.0=3, 6935/4.6=2 H GLN 83 - HB2 HIS 68 lone 9 99 - 9 - 2289/3.0=3, 6935/4.6=2 Peak 2304 from cnoeabs.peaks (5.08, 2.89, 31.45 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: * HA HIS 68 + HB3 HIS 68 OK 100 100 - 100 - 3.0=100 HA HIS 68 + HB2 HIS 68 OK 100 100 - 100 - 3.0=100 Peak 2305 from cnoeabs.peaks (2.89, 2.89, 31.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 HIS 68 + HB3 HIS 68 OK 100 100 - 100 HB2 HIS 68 + HB2 HIS 68 OK 100 100 - 100 Reference assignment not found: HB2 HIS 68 - HB3 HIS 68 Peak 2306 from cnoeabs.peaks (2.89, 2.89, 31.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 HIS 68 + HB3 HIS 68 OK 100 100 - 100 HB2 HIS 68 + HB2 HIS 68 OK 100 100 - 100 Peak 2307 from cnoeabs.peaks (6.81, 2.89, 31.45 ppm; 4.30 A): 2 out of 8 assignments used, quality = 1.00: * HD2 HIS 68 + HB3 HIS 68 OK 100 100 - 100 - 3.9=100 HD2 HIS 68 + HB2 HIS 68 OK 100 100 - 100 - 3.9=100 HD21 ASN 28 - HB3 HIS 68 OK 44 73 - 60 - ~7600=19, 7599/3.0=15...(11) HD21 ASN 28 - HB2 HIS 68 OK 44 73 - 60 - ~7600=19, 7599/3.0=15...(11) HD21 ASN 12 - HB2 HIS 68 OK 13 100 - 13 - 6939/4.6=4, 2293/3.0=3 HD21 ASN 12 - HB3 HIS 68 OK 13 100 - 13 - 6939/4.6=4, 2293/3.0=3 HE21 GLN 83 - HB3 HIS 68 lone 8 100 - 8 - 6931/4.0=2, 2293/3.0=2 HE21 GLN 83 - HB2 HIS 68 lone 8 100 - 8 - 6931/4.0=2, 2293/3.0=2 Peak 2309 from cnoeabs.peaks (8.56, 2.89, 31.45 ppm; 3.94 A): 2 out of 6 assignments used, quality = 0.98: H VAL 69 + HB2 HIS 68 OK 87 100 - 87 - 4.6=62, 6936/3.0=40...(12) * H VAL 69 + HB3 HIS 68 OK 87 100 - 87 - 4.6=62, 6936/3.0=40...(12) H LEU 35 - HB2 HIS 68 OK 14 100 - 14 - 6933/4.0=5, 2295/3.0=3 H LEU 35 - HB3 HIS 68 OK 14 100 - 14 - 6933/4.0=5, 2295/3.0=3 H ASN 12 - HB2 HIS 68 OK 13 99 - 13 - 2295/3.0=5, 6933/4.0=3 H ASN 12 - HB3 HIS 68 OK 13 99 - 13 - 2295/3.0=5, 6933/4.0=3 Peak 2310 from cnoeabs.peaks (8.56, 4.33, 61.49 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 69 + HA VAL 69 OK 100 100 - 100 - 3.0=100 H LEU 35 - HA VAL 69 OK 30 100 - 30 - 2322/3.2=6, 2328/3.2=5...(8) H ASN 12 - HA VAL 69 OK 22 99 - 22 - 2322/3.2=4, 2316/3.0=3...(6) Peak 2311 from cnoeabs.peaks (4.33, 4.33, 61.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 69 + HA VAL 69 OK 100 100 - 100 Peak 2312 from cnoeabs.peaks (1.94, 4.33, 61.49 ppm; 4.17 A): 2 out of 13 assignments used, quality = 1.00: * HB VAL 69 + HA VAL 69 OK 100 100 - 100 - 3.0=100 HB3 LYS 80 + HA VAL 69 OK 62 100 - 62 - 3.0/8607=10, 2317=10...(27) HB VAL 81 - HA VAL 69 OK 36 98 - 36 - 2.1/2314=5, 2.1/2314=4...(17) HB2 ARG 65 - HA VAL 69 OK 19 98 - 20 - 4.0/6878=2, ~8617=2...(9) HG3 PRO 11 - HA VAL 69 OK 16 99 - 16 - ~56=3, 6942/3.0=2...(5) HB2 GLU 56 - HA VAL 69 OK 15 81 - 18 - 8323/3.2=2, ~8322=2...(6) HG3 PRO 43 - HA VAL 69 OK 11 95 - 11 - 2324/3.2=1, ~8630=1, ~8608=1 HB2 ARG 25 - HA VAL 69 poor 9 78 - 12 - 4.0/6261=2, 4.4/7551=2 HB3 ARG 36 - HA VAL 69 poor 9 89 - 10 - 6942/3.0=2 QE MET 82 - HA VAL 69 poor 9 85 - 10 - 8916/3.2=3, 8916/3.2=2 QE MET 59 - HA VAL 69 lone 6 99 - 6 - HG2 GLU 13 - HA VAL 69 lone 5 68 - 7 - ~8630=1 HG2 GLU 75 - HA VAL 69 lone 5 78 - 6 - Peak 2313 from cnoeabs.peaks (0.97, 4.33, 61.49 ppm; 3.04 A): 2 out of 7 assignments used, quality = 0.98: * QG2 VAL 69 + HA VAL 69 OK 92 100 - 92 - 3.2=86, 4.3/2315=15...(8) QG1 VAL 69 + HA VAL 69 OK 76 83 - 92 - 3.2=86, 4.3/2315=15...(8) QG1 VAL 81 - HA VAL 69 OK 20 95 - 21 - 2.1/2329=2, 6943/3.0=2...(6) QD1 LEU 29 - HA VAL 69 OK 16 76 - 21 - 2.1/7625=4, ~7607=3...(6) HG13 ILE 38 - HA VAL 69 lone 8 90 - 9 - 6943/3.0=1 QG2 ILE 19 - HA VAL 69 lone 3 76 - 4 - QG1 VAL 50 - HA VAL 69 lone 3 87 - 4 - Peak 2314 from cnoeabs.peaks (0.95, 4.33, 61.49 ppm; 3.17 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 69 + HA VAL 69 OK 99 100 - 99 - 3.2=97, 2333/3.6=16...(9) QG2 VAL 69 + HA VAL 69 OK 82 83 - 99 - 3.2=97, 4.3/2315=16...(9) QG1 VAL 81 - HA VAL 69 OK 23 99 - 23 - 6944/3.0=3, 2.1/2329=3...(9) QG2 VAL 81 - HA VAL 69 OK 22 92 - 24 - 2329=4, 2.1/2312=2...(9) Peak 2315 from cnoeabs.peaks (9.72, 4.33, 61.49 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.82: * H THR 70 + HA VAL 69 OK 82 100 - 82 - 3.6=71, 2333/3.2=18...(8) Peak 2316 from cnoeabs.peaks (8.56, 1.94, 32.83 ppm; 3.68 A): 2 out of 6 assignments used, quality = 0.95: * H VAL 69 + HB VAL 69 OK 91 100 - 91 - 4.0=80, 2322/2.1=25...(11) H VAL 69 + HB3 LYS 80 OK 36 100 - 36 - 6942=8, 3.0/2312=5...(8) H LEU 35 - HB VAL 69 OK 24 100 - 24 - 2322/2.1=7, 2310/3.0=5...(6) H ASN 12 - HB VAL 69 OK 19 99 - 19 - 2322/2.1=4, 2310/3.0=3...(5) H LEU 35 - HB3 LYS 80 lone 9 100 - 9 - 6436/3.0=2 H ASN 12 - HB3 LYS 80 lone 5 98 - 6 - Peak 2317 from cnoeabs.peaks (4.33, 1.94, 32.83 ppm; 4.08 A): 2 out of 14 assignments used, quality = 1.00: * HA VAL 69 + HB VAL 69 OK 100 100 - 100 - 3.0=100 HA VAL 69 + HB3 LYS 80 OK 60 100 - 60 - 8607/3.0=10, 2312=10...(27) HA MET 27 - HB VAL 69 OK 30 98 - 31 - 2323/2.1=8, 2329/2.1=5...(12) HB2 SER 24 - HB VAL 69 OK 23 83 - 28 - 3.0/9000=6, 2323/2.1=4...(10) HA GLU 64 - HB VAL 69 OK 21 99 - 21 - 2323/2.1=4, ~8637=4...(10) HA MET 27 - HB3 LYS 80 OK 18 98 - 19 - ~7555=2, 796/1.8=2...(7) HA LYS 84 - HB3 LYS 80 OK 13 85 - 16 - 4.0/2652=2, 4.0/2652=2 HA GLU 64 - HB3 LYS 80 OK 10 98 - 10 - 3.6/6884=2, ~8497=2, ~6867=1 HA ASP 18 - HB VAL 69 lone 9 98 - 9 - 2323/2.1=2, 2329/2.1=2 HA LYS 84 - HB VAL 69 lone 7 85 - 9 - 2323/2.1=1, 6941/4.0=1 HA ASP 18 - HB3 LYS 80 lone 5 98 - 5 - HB2 SER 24 - HB3 LYS 80 lone 4 83 - 5 - 3.0/9000=1, 4.3/6264=1 HB3 SER 46 - HB VAL 69 lone 2 76 - 3 - HB3 SER 46 - HB3 LYS 80 lone 1 76 - 1 - Peak 2318 from cnoeabs.peaks (1.94, 1.94, 32.83 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 69 + HB VAL 69 OK 100 100 - 100 HB3 LYS 80 + HB3 LYS 80 OK 100 100 - 100 Peak 2319 from cnoeabs.peaks (0.97, 1.94, 32.83 ppm; 2.79 A): 2 out of 14 assignments used, quality = 1.00: * QG2 VAL 69 + HB VAL 69 OK 100 100 - 100 - 2.1=100 QG1 VAL 69 + HB VAL 69 OK 83 83 - 100 - 2.1=100 QG2 VAL 69 - HB3 LYS 80 OK 38 100 - 38 - 2324=6, 8609/3.0=5...(18) QG1 VAL 81 - HB3 LYS 80 OK 32 94 - 34 - 4.0/2657=5, 2739=4...(14) QG1 VAL 69 - HB3 LYS 80 OK 29 83 - 35 - 2.1/2324=5, 2330=4...(15) QG1 VAL 81 - HB VAL 69 OK 19 95 - 20 - 2739=3, 4.0/2657=2...(7) QD1 LEU 29 - HB VAL 69 OK 14 76 - 19 - 2.1/7645=7, 3.9/9000=3...(6) QG1 VAL 50 - HB3 LYS 80 lone 7 87 - 8 - ~8154=1 HG13 ILE 38 - HB VAL 69 lone 6 90 - 6 - QG1 VAL 50 - HB VAL 69 lone 3 87 - 3 - QD1 LEU 29 - HB3 LYS 80 lone 2 76 - 3 - 2.1/7645=1 HG13 ILE 38 - HB3 LYS 80 lone 2 90 - 2 - QG2 ILE 19 - HB VAL 69 lone 2 76 - 2 - QG2 ILE 19 - HB3 LYS 80 lone 2 76 - 2 - Peak 2320 from cnoeabs.peaks (0.95, 1.94, 32.83 ppm; 2.82 A): 2 out of 8 assignments used, quality = 1.00: * QG1 VAL 69 + HB VAL 69 OK 100 100 - 100 - 2.1=100 QG2 VAL 69 + HB VAL 69 OK 83 83 - 100 - 2.1=100 QG1 VAL 69 - HB3 LYS 80 OK 40 100 - 40 - 2.1/2324=5, 2330=5...(17) QG1 VAL 81 - HB3 LYS 80 OK 38 99 - 38 - 4.0/2657=5, 2739=4...(15) QG2 VAL 81 - HB3 LYS 80 OK 35 92 - 38 - 4.0/2657=5, 8907/4.0=4...(17) QG2 VAL 69 - HB3 LYS 80 OK 32 83 - 39 - 2324=5, 8609/3.0=4...(17) QG1 VAL 81 - HB VAL 69 OK 21 99 - 21 - 2739=3, 4.0/2657=2...(8) QG2 VAL 81 - HB VAL 69 OK 19 92 - 21 - 4.0/2657=2, 2745=2...(8) Peak 2321 from cnoeabs.peaks (9.72, 1.94, 32.83 ppm; 6.21 A): 2 out of 2 assignments used, quality = 1.00: * H THR 70 + HB VAL 69 OK 100 100 - 100 - 4.4=100 H THR 70 + HB3 LYS 80 OK 51 100 - 51 - 8657/3.0=10, 3.6/2312=10...(10) Peak 2322 from cnoeabs.peaks (8.56, 0.97, 21.93 ppm; 3.50 A): 3 out of 3 assignments used, quality = 0.93: * H VAL 69 + QG2 VAL 69 OK 89 100 - 89 - 4.0=67, 3.6/8631=18...(14) H LEU 35 + QG2 VAL 69 OK 23 100 - 23 - 2310/3.2=4, 2316/2.1=4...(6) H ASN 12 + QG2 VAL 69 OK 15 99 - 16 - 2316/2.1=3, 2310/3.2=3...(6) Peak 2323 from cnoeabs.peaks (4.33, 0.97, 21.93 ppm; 3.50 A): 1 out of 7 assignments used, quality = 1.00: * HA VAL 69 + QG2 VAL 69 OK 100 100 - 100 - 3.2=100 HA MET 27 - QG2 VAL 69 OK 39 98 - 40 - 3.6/8644=12, 5.4/8608=5...(13) HB2 SER 24 - QG2 VAL 69 OK 18 83 - 22 - 3.0/9002=4, 2329/2.1=3...(9) HA GLU 64 - QG2 VAL 69 OK 18 99 - 18 - 3.0/8637=3, 2329/2.1=3...(7) HA ASP 18 - QG2 VAL 69 lone 8 98 - 8 - 2329/2.1=1 HA LYS 84 - QG2 VAL 69 lone 6 85 - 6 - HB3 SER 46 - QG2 VAL 69 lone 2 76 - 2 - Peak 2324 from cnoeabs.peaks (1.94, 0.97, 21.93 ppm; 3.22 A): 2 out of 13 assignments used, quality = 1.00: * HB VAL 69 + QG2 VAL 69 OK 100 100 - 100 - 2.1=100 HB3 LYS 80 + QG2 VAL 69 OK 49 100 - 49 - 3.0/8609=7, 2319=6...(25) HB VAL 81 - QG2 VAL 69 OK 27 98 - 27 - 2734=4, 2735/2.1=3...(14) HB2 GLU 56 - QG2 VAL 69 OK 12 81 - 15 - 4.4/8329=2, ~8322=2...(5) HB2 ARG 65 - QG2 VAL 69 OK 11 98 - 11 - 3.0/8617=3, 2312/3.2=1 HG3 PRO 11 - QG2 VAL 69 lone 10 99 - 10 - 2.3/8618=3 QE MET 82 - QG2 VAL 69 poor 9 85 - 11 - 8916/2.1=2, 4.3/8608=1 HG3 PRO 43 - QG2 VAL 69 lone 8 95 - 8 - 2.3/8608=2 HB3 ARG 36 - QG2 VAL 69 lone 6 89 - 7 - HB2 ARG 25 - QG2 VAL 69 lone 6 78 - 7 - 4.0/8639=2 HG2 GLU 75 - QG2 VAL 69 lone 4 78 - 6 - 3.0/8608=1 QE MET 59 - QG2 VAL 69 lone 4 99 - 4 - HG2 GLU 13 - QG2 VAL 69 lone 3 68 - 5 - 3.0/8608=1 Peak 2325 from cnoeabs.peaks (0.97, 0.97, 21.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 69 + QG2 VAL 69 OK 100 100 - 100 Peak 2326 from cnoeabs.peaks (0.95, 0.97, 21.93 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: QG2 VAL 69 + QG2 VAL 69 OK 83 83 - 100 Reference assignment not found: QG1 VAL 69 - QG2 VAL 69 Peak 2327 from cnoeabs.peaks (9.72, 0.97, 21.93 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * H THR 70 + QG2 VAL 69 OK 100 100 - 100 - 4.3=100 Peak 2328 from cnoeabs.peaks (8.56, 0.95, 22.71 ppm; 4.44 A): 1 out of 6 assignments used, quality = 1.00: * H VAL 69 + QG1 VAL 69 OK 100 100 - 100 - 4.0=100 H LEU 35 - QG1 VAL 69 OK 32 100 - 32 - 2322/2.1=8, 2310/3.2=6...(7) H ASN 12 - QG1 VAL 69 OK 23 99 - 23 - 2322/2.1=6, 2310/3.2=5...(5) H VAL 69 - QG2 VAL 81 OK 20 56 - 36 - 6944/2.1=6, 6942/2.1=5...(11) H LEU 35 - QG2 VAL 81 lone 5 56 - 9 - 6433/3.2=2, ~7792=1 H ASN 12 - QG2 VAL 81 lone 5 53 - 9 - ~8890=2, 6015/2.1=2, 4.3/9009=1 Peak 2329 from cnoeabs.peaks (4.33, 0.95, 22.71 ppm; 3.37 A): 1 out of 14 assignments used, quality = 1.00: * HA VAL 69 + QG1 VAL 69 OK 100 100 - 100 - 3.2=100 HA MET 27 - QG1 VAL 69 OK 21 98 - 21 - 2323/2.1=6, 5.4/8615=3...(8) HA VAL 69 - QG2 VAL 81 OK 17 56 - 30 - 2314=5, 2314/2.1=4...(12) HB2 SER 24 - QG1 VAL 69 OK 16 83 - 19 - 3.0/9003=3, 2323/2.1=3...(9) HA GLU 64 - QG1 VAL 69 OK 13 99 - 14 - 2323/2.1=3, ~8637=2...(5) HA ASP 18 - QG1 VAL 69 lone 6 98 - 6 - 2323/2.1=1 HA LYS 84 - QG1 VAL 69 lone 5 85 - 5 - HA LYS 84 - QG2 VAL 81 lone 2 41 - 4 - HB3 SER 46 - QG1 VAL 69 lone 2 76 - 2 - HA MET 27 - QG2 VAL 81 lone 1 52 - 3 - HA ASP 18 - QG2 VAL 81 lone 1 52 - 3 - HA GLU 64 - QG2 VAL 81 lone 1 53 - 2 - HB2 SER 24 - QG2 VAL 81 lone 1 40 - 2 - HB3 SER 46 - QG2 VAL 81 lone 0 35 - 1 - Peak 2330 from cnoeabs.peaks (1.94, 0.95, 22.71 ppm; 2.99 A): 2 out of 26 assignments used, quality = 1.00: * HB VAL 69 + QG1 VAL 69 OK 100 100 - 100 - 2.1=100 HB VAL 81 + QG2 VAL 81 OK 52 52 - 100 - 2.1=100 HB3 LYS 80 - QG1 VAL 69 OK 43 100 - 43 - 2320=5, 3.0/8613=4...(19) HB VAL 81 - QG1 VAL 69 OK 24 98 - 24 - 2735=4, 2734/2.1=3...(8) HB3 LYS 80 - QG2 VAL 81 OK 22 56 - 41 - 2657/4.0=6, 2320=5...(16) HB2 GLU 56 - QG2 VAL 81 OK 16 38 - 42 - 3.0/8320=8, 3.0/8321=6...(18) HG3 PRO 11 - QG2 VAL 81 OK 13 54 - 25 - ~8897=3, 70/3.2=2...(11) HB VAL 69 - QG2 VAL 81 OK 13 56 - 23 - 2657/4.0=3, 2320=3...(9) HB2 GLU 56 - QG1 VAL 69 OK 13 81 - 15 - 3.0/8320=2, 4.4/8329=2...(6) HG3 PRO 43 - QG2 VAL 81 OK 12 48 - 24 - ~2730=3, ~8891=3...(10) QE MET 82 - QG2 VAL 81 OK 11 41 - 26 - 8916/2.1=6, 8916=5...(11) HB2 ARG 65 - QG1 VAL 69 lone 8 98 - 8 - ~8617=1, 3.0/8621=1 QE MET 82 - QG1 VAL 69 lone 7 85 - 9 - 8916=2, 4.3/8615=1, 8916/2.1=1 HG3 PRO 11 - QG1 VAL 69 lone 7 99 - 7 - ~8618=1 HG3 PRO 43 - QG1 VAL 69 lone 7 95 - 7 - 2.3/8615=1 HB3 ARG 36 - QG2 VAL 81 poor 7 44 - 15 - 1.8/8322=2, 2739/2.1=1...(6) HB3 ARG 36 - QG1 VAL 69 lone 5 89 - 5 - HB2 ARG 25 - QG1 VAL 69 lone 5 78 - 6 - 4.0/8642=2 QE MET 59 - QG1 VAL 69 lone 3 99 - 3 - HG2 GLU 13 - QG1 VAL 69 lone 3 68 - 4 - HG2 GLU 75 - QG1 VAL 69 lone 3 78 - 3 - QE MET 59 - QG2 VAL 81 lone 2 54 - 5 - HB2 ARG 65 - QG2 VAL 81 lone 2 52 - 4 - HB2 ARG 25 - QG2 VAL 81 lone 2 37 - 6 - HG2 GLU 75 - QG2 VAL 81 lone 2 37 - 5 - HG2 GLU 13 - QG2 VAL 81 lone 1 31 - 5 - Peak 2331 from cnoeabs.peaks (0.97, 0.95, 22.71 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: QG1 VAL 69 + QG1 VAL 69 OK 83 83 - 100 Reference assignment not found: QG2 VAL 69 - QG1 VAL 69 Peak 2332 from cnoeabs.peaks (0.95, 0.95, 22.71 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 69 + QG1 VAL 69 OK 100 100 - 100 QG2 VAL 81 + QG2 VAL 81 OK 46 46 - 100 Peak 2333 from cnoeabs.peaks (9.72, 0.95, 22.71 ppm; 3.54 A): 2 out of 2 assignments used, quality = 0.85: * H THR 70 + QG1 VAL 69 OK 83 100 - 83 - 4.3=58, 2315/3.2=29...(12) H THR 70 + QG2 VAL 81 OK 12 56 - 21 - 6951=5, 6951/2.1=4...(7) Peak 2334 from cnoeabs.peaks (9.72, 4.79, 60.15 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * H THR 70 + HA THR 70 OK 100 100 - 100 - 3.0=100 Peak 2335 from cnoeabs.peaks (4.79, 4.79, 60.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 70 + HA THR 70 OK 100 100 - 100 Peak 2336 from cnoeabs.peaks (4.77, 4.79, 60.15 ppm; diagonal): 1 out of 1 assignment used, quality = 0.68: HA THR 70 + HA THR 70 OK 68 68 - 100 Reference assignment not found: HB THR 70 - HA THR 70 Peak 2337 from cnoeabs.peaks (1.26, 4.79, 60.15 ppm; 4.42 A): 2 out of 5 assignments used, quality = 1.00: * QG2 THR 70 + HA THR 70 OK 100 100 - 100 - 3.2=100 QG2 THR 30 + HA THR 70 OK 56 85 - 65 - 2.1/9019=30, 4.0/9013=14...(11) HG2 LYS 21 - HA THR 70 OK 18 96 - 19 - 6954/3.0=3, ~459=3...(8) QG2 VAL 78 - HA THR 70 OK 15 87 - 17 - 6960/3.6=6, 6954/3.0=3...(7) HG2 LYS 37 - HA THR 70 lone 9 90 - 10 - 6954/3.0=2, 6960/3.6=2 Peak 2338 from cnoeabs.peaks (9.12, 4.79, 60.15 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + HA THR 70 OK 100 100 - 100 - 3.6=100 Peak 2339 from cnoeabs.peaks (9.72, 4.77, 72.48 ppm; 6.50 A): 1 out of 1 assignment used, quality = 1.00: * H THR 70 + HB THR 70 OK 100 100 - 100 - 3.9=100 Peak 2340 from cnoeabs.peaks (4.79, 4.77, 72.48 ppm; diagonal): 1 out of 1 assignment used, quality = 0.68: HB THR 70 + HB THR 70 OK 68 68 - 100 Reference assignment not found: HA THR 70 - HB THR 70 Peak 2341 from cnoeabs.peaks (4.77, 4.77, 72.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 70 + HB THR 70 OK 100 100 - 100 Peak 2342 from cnoeabs.peaks (1.26, 4.77, 72.48 ppm; 6.23 A): 2 out of 5 assignments used, quality = 1.00: * QG2 THR 70 + HB THR 70 OK 100 100 - 100 - 2.1=100 QG2 THR 30 + HB THR 70 OK 61 85 - 72 - ~9019=29, 2344/3.9=15...(13) HG2 LYS 21 - HB THR 70 OK 35 96 - 36 - ~459=7, ~447=7...(10) QG2 VAL 78 - HB THR 70 OK 24 87 - 28 - 6960/4.4=8, 2337/3.0=4...(7) HG2 LYS 37 - HB THR 70 OK 16 90 - 17 - 6960/4.4=2, 2337/3.0=2...(5) Peak 2343 from cnoeabs.peaks (9.12, 4.77, 72.48 ppm; 5.49 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + HB THR 70 OK 100 100 - 100 - 4.4=100 Peak 2344 from cnoeabs.peaks (9.72, 1.26, 21.66 ppm; 3.37 A): 2 out of 2 assignments used, quality = 0.86: * H THR 70 + QG2 THR 70 OK 79 100 - 79 - 4.0=60, 6953/2.1=13...(9) H THR 70 + QG2 THR 30 OK 35 85 - 41 - 6954=13, ~9019=9...(9) Peak 2345 from cnoeabs.peaks (4.79, 1.26, 21.66 ppm; 2.92 A): 2 out of 8 assignments used, quality = 0.95: * HA THR 70 + QG2 THR 70 OK 83 100 - 83 - 3.2=75, 3.0/2344=14...(5) HB THR 70 + QG2 THR 70 OK 68 68 - 100 - 2.1=100 HA THR 70 - QG2 THR 30 OK 30 85 - 35 - 9019/2.1=14, 9013/4.0=6...(9) HB THR 70 - QG2 THR 30 OK 11 51 - 22 - ~9019=6, 3.9/2344=4...(6) HA ASN 34 - QG2 THR 30 poor 8 53 - 15 - 9013/4.0=7, 9019/2.1=5 HA ASN 34 - QG2 THR 70 lone 3 71 - 4 - HA HIS 4 - QG2 THR 70 lone 1 89 - 1 - HA HIS 4 - QG2 THR 30 lone 1 70 - 1 - Peak 2346 from cnoeabs.peaks (4.77, 1.26, 21.66 ppm; 2.83 A): 2 out of 10 assignments used, quality = 1.00: * HB THR 70 + QG2 THR 70 OK 100 100 - 100 - 2.1=100 HA THR 70 + QG2 THR 70 OK 52 68 - 77 - 3.2=68, 3.0/2344=13...(6) HB THR 70 - QG2 THR 30 OK 20 85 - 24 - ~9019=5, 3.9/2344=4...(8) HA THR 70 - QG2 THR 30 OK 11 51 - 21 - 3.0/2344=6, 3.6/2348=4...(9) HA LEU 29 - QG2 THR 30 poor 9 68 - 14 - 6354/4.0=8, 3.9/7644=4 HA LEU 29 - QG2 THR 70 poor 9 87 - 10 - 3.9/7644=2, 3.6/6362=2 HA SER 24 - QG2 THR 30 lone 3 45 - 7 - 6354/4.0=2 HA SER 24 - QG2 THR 70 lone 3 60 - 4 - HA HIS 4 - QG2 THR 70 lone 1 98 - 1 - HA HIS 4 - QG2 THR 30 lone 1 81 - 1 - Peak 2347 from cnoeabs.peaks (1.26, 1.26, 21.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 THR 70 + QG2 THR 70 OK 100 100 - 100 QG2 THR 30 + QG2 THR 30 OK 66 66 - 100 Peak 2348 from cnoeabs.peaks (9.12, 1.26, 21.66 ppm; 3.86 A): 2 out of 2 assignments used, quality = 0.97: * H GLN 71 + QG2 THR 70 OK 95 100 - 95 - 4.0=88, 6958/3.2=23...(9) H GLN 71 + QG2 THR 30 OK 43 85 - 51 - 7677/2.1=19, 6960=11...(11) Peak 2349 from cnoeabs.peaks (9.12, 3.83, 59.40 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + HA GLN 71 OK 100 100 - 100 - 3.0=100 Peak 2350 from cnoeabs.peaks (3.83, 3.83, 59.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 71 + HA GLN 71 OK 100 100 - 100 Peak 2351 from cnoeabs.peaks (1.88, 3.83, 59.40 ppm; 3.77 A): 4 out of 12 assignments used, quality = 1.00: * HB2 GLN 71 + HA GLN 71 OK 100 100 - 100 - 3.0=100 HB ILE 33 + HA GLN 71 OK 71 81 - 88 - 2.1/8697=24, 3.2/7728=14...(33) HB3 GLU 72 + HA GLN 71 OK 53 100 - 53 - 2414/3.6=24, 4.6/8664=6...(15) HB3 PRO 11 + HA GLN 71 OK 52 97 - 54 - 1.8/2353=6, 2372/3.0=6...(25) HB VAL 67 - HA GLN 71 OK 13 85 - 15 - 2.1/8698=5, 4.5/2358=2 HB3 ARG 66 - HA GLN 71 lone 7 95 - 7 - 4.0/6893=1 HB3 LYS 84 - HA GLN 71 lone 6 99 - 6 - QE MET 42 - HA GLN 71 lone 6 63 - 10 - 8015/3.9=2, 7996/5.4=1 HB2 MET 59 - HA GLN 71 lone 5 81 - 7 - 4.6/6789=2, 3.8/6775=1 HB3 GLU 64 - HA GLN 71 lone 4 73 - 6 - 6997/3.6=1 HB2 PRO 43 - HA GLN 71 lone 2 60 - 4 - HB2 HIS 4 - HA GLN 71 lone 2 97 - 2 - Peak 2352 from cnoeabs.peaks (2.35, 3.83, 59.40 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 71 + HA GLN 71 OK 100 100 - 100 - 3.0=100 HG3 GLN 83 - HA GLN 71 lone 5 57 - 9 - 6990/3.6=2, 2364/3.0=1...(4) Peak 2353 from cnoeabs.peaks (2.23, 3.83, 59.40 ppm; 3.75 A): 3 out of 9 assignments used, quality = 0.99: * HG2 GLN 71 + HA GLN 71 OK 97 100 - 97 - 3.9=92, ~6963=12...(12) HB VAL 78 + HA GLN 71 OK 49 100 - 49 - 2.1/8682=9, 2382/3.0=7...(13) HB2 PRO 11 + HA GLN 71 OK 47 92 - 52 - 2382/3.0=8, 1.8/2351=6...(21) HG2 GLU 72 - HA GLN 71 OK 31 78 - 39 - 2421/3.6=15, 2424/3.0=5...(10) HB2 ARG 16 - HA GLN 71 OK 23 98 - 24 - 6991/3.6=2, ~7293=2...(10) HB VAL 50 - HA GLN 71 OK 15 97 - 16 - 2374/3.0=2, 2365/3.0=2...(8) HB2 GLU 40 - HA GLN 71 lone 6 60 - 10 - 4.6/2358=2, 6998/3.6=2, ~8679=1 HG2 GLU 40 - HA GLN 71 lone 5 60 - 9 - 4.9/2358=2, 6998/3.6=2 HG2 GLU 56 - HA GLN 71 lone 5 83 - 6 - Peak 2354 from cnoeabs.peaks (2.47, 3.83, 59.40 ppm; 4.14 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLN 71 + HA GLN 71 OK 100 100 - 100 - 3.9=100 HB VAL 53 + HA GLN 71 OK 64 100 - 64 - 2391/3.0=13, 2366/3.0=11...(16) HB2 GLU 49 - HA GLN 71 OK 30 97 - 31 - 3.7/8664=7, 6992/3.6=6...(9) HG2 MET 82 - HA GLN 71 OK 17 96 - 18 - 2375/3.0=3, 2366/3.0=3...(9) HG CYS 54 - HA GLN 71 lone 3 57 - 5 - 5.7/6698=2 Peak 2355 from cnoeabs.peaks (6.51, 3.83, 59.40 ppm; 5.98 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 71 + HA GLN 71 OK 100 100 - 100 - 5.4=100 Peak 2356 from cnoeabs.peaks (8.18, 3.83, 59.40 ppm; 5.92 A): 2 out of 7 assignments used, quality = 1.00: * HE22 GLN 71 + HA GLN 71 OK 100 100 - 100 - 5.4=100 H VAL 53 + HA GLN 71 OK 60 99 - 61 - 4.0/2354=13, 4.0/8681=12...(16) H THR 30 - HA GLN 71 OK 43 100 - 43 - 3.0/8673=7, 2377/3.0=5...(13) H GLY 52 - HA GLN 71 OK 33 83 - 40 - 8192/3.9=8, 4.6/6686=5...(14) H SER 24 - HA GLN 71 OK 24 97 - 24 - 4.6/8662=5, 7695/8697=3...(8) H LYS 84 - HA GLN 71 OK 13 83 - 16 - 4.6/2358=2, 2377/3.0=2 H ARG 66 - HA GLN 71 OK 12 60 - 20 - 4.3/2149=3, 4.3/2158=2...(7) Peak 2357 from cnoeabs.peaks (8.51, 3.83, 59.40 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 72 + HA GLN 71 OK 100 100 - 100 - 3.6=100 Peak 2358 from cnoeabs.peaks (7.48, 3.83, 59.40 ppm; 4.66 A): 3 out of 4 assignments used, quality = 0.89: * H PHE 74 + HA GLN 71 OK 83 100 - 83 - 7017=25, 7018/3.6=24...(15) H LEU 41 + HA GLN 71 OK 21 99 - 21 - 7001/3.6=7, 4.8/8682=3...(5) H HIS 68 + HA GLN 71 OK 16 76 - 22 - 4.3/8698=6, 8583/2360=3...(8) H GLN 83 - HA GLN 71 poor 8 60 - 13 - 7175/3.9=2, 7001/3.6=2 Peak 2359 from cnoeabs.peaks (2.76, 3.83, 59.40 ppm; 4.73 A): 3 out of 3 assignments used, quality = 0.84: * HB2 PHE 74 + HA GLN 71 OK 79 100 - 79 - 1.8/2360=29, 2463=23...(14) HE3 LYS 21 + HA GLN 71 OK 13 100 - 13 - 7903/8698=2, 7025/2358=2...(6) HB3 ASN 28 + HA GLN 71 OK 12 97 - 12 - 7589/8698=2, 7589/8698=2...(5) Peak 2360 from cnoeabs.peaks (3.13, 3.83, 59.40 ppm; 4.12 A): 2 out of 3 assignments used, quality = 0.78: * HB3 PHE 74 + HA GLN 71 OK 66 100 - 66 - 1.8/2359=23, 2.4/8662=16...(13) HB2 ASP 73 + HA GLN 71 OK 37 100 - 37 - 4.4/2358=12, 4.0/8664=9...(8) HB3 HIS 3 - HA GLN 71 lone 1 57 - 1 - Peak 2361 from cnoeabs.peaks (9.12, 1.88, 27.83 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.97: * H GLN 71 + HB2 GLN 71 OK 97 100 - 97 - 3.9=90, 6963/1.8=42...(11) Peak 2362 from cnoeabs.peaks (3.83, 1.88, 27.83 ppm; 4.07 A): 1 out of 7 assignments used, quality = 1.00: * HA GLN 71 + HB2 GLN 71 OK 100 100 - 100 - 3.0=100 HA THR 55 - HB2 GLN 71 OK 22 97 - 23 - 2371/1.8=5, 6961/3.9=2...(8) HA3 GLY 52 - HB2 GLN 71 OK 19 83 - 23 - 2371/1.8=4, ~8192=3...(9) HA ARG 65 - HB2 GLN 71 OK 13 90 - 14 - 2371/1.8=3, 6961/3.9=2...(5) HB3 SER 86 - HB2 GLN 71 OK 10 100 - 10 - 2371/1.8=2, ~2371=2, 6961/3.9=1 HB2 SER 86 - HB2 GLN 71 OK 10 99 - 10 - 2371/1.8=2, ~2371=2, 6961/3.9=1 HA3 GLY 58 - HB2 GLN 71 poor 10 97 - 10 - 2371/1.8=2, 6961/3.9=1...(4) Peak 2363 from cnoeabs.peaks (1.88, 1.88, 27.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 71 + HB2 GLN 71 OK 100 100 - 100 Peak 2364 from cnoeabs.peaks (2.35, 1.88, 27.83 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 71 + HB2 GLN 71 OK 100 100 - 100 - 1.8=100 HG3 GLN 83 - HB2 GLN 71 lone 4 57 - 6 - 2352/3.0=1, 6982/4.6=1 Peak 2365 from cnoeabs.peaks (2.23, 1.88, 27.83 ppm; 3.62 A): 3 out of 9 assignments used, quality = 1.00: * HG2 GLN 71 + HB2 GLN 71 OK 100 100 - 100 - 3.0=100 HB2 PRO 11 + HB2 GLN 71 OK 59 92 - 64 - 2382/1.8=10, 2.3/67=5...(33) HB VAL 78 + HB2 GLN 71 OK 55 100 - 55 - 2382/1.8=9, 2353/3.0=5...(21) HG2 GLU 72 - HB2 GLN 71 OK 36 78 - 46 - 5.1/2369=13, 2424=8...(12) HB2 ARG 16 - HB2 GLN 71 OK 25 98 - 26 - ~7293=3, 2374/1.8=3...(12) HB VAL 50 - HB2 GLN 71 OK 24 97 - 24 - ~8161=3, 2374/1.8=3...(10) HG2 GLU 56 - HB2 GLN 71 lone 5 83 - 6 - HB2 GLU 40 - HB2 GLN 71 lone 4 60 - 6 - 6998/4.7=2 HG2 GLU 40 - HB2 GLN 71 lone 3 60 - 5 - 6998/4.7=1 Peak 2366 from cnoeabs.peaks (2.47, 1.88, 27.83 ppm; 3.60 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLN 71 + HB2 GLN 71 OK 100 100 - 100 - 3.0=100 HB VAL 53 + HB2 GLN 71 OK 62 100 - 62 - 2391/1.8=14, 2354/3.0=7...(21) HB2 GLU 49 - HB2 GLN 71 OK 26 97 - 27 - 2375/1.8=4, 6992/4.7=3...(12) HG2 MET 82 - HB2 GLN 71 OK 16 96 - 17 - 2375/1.8=3, 2354/3.0=2...(9) HG CYS 54 - HB2 GLN 71 lone 2 57 - 3 - Peak 2369 from cnoeabs.peaks (8.51, 1.88, 27.83 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.94: * H GLU 72 + HB2 GLN 71 OK 94 100 - 94 - 4.7=73, 6990/1.8=39...(14) Peak 2370 from cnoeabs.peaks (9.12, 2.35, 27.83 ppm; 3.75 A): 1 out of 1 assignment used, quality = 0.97: * H GLN 71 + HB3 GLN 71 OK 97 100 - 97 - 3.9=89, 2361/1.8=37...(11) Peak 2371 from cnoeabs.peaks (3.83, 2.35, 27.83 ppm; 3.97 A): 1 out of 7 assignments used, quality = 1.00: * HA GLN 71 + HB3 GLN 71 OK 100 100 - 100 - 3.0=100 HA THR 55 - HB3 GLN 71 OK 22 97 - 22 - 2362/1.8=4, 6961/3.9=2...(8) HA3 GLY 52 - HB3 GLN 71 OK 20 83 - 25 - 2362/1.8=4, 3.6/2377=3...(11) HA ARG 65 - HB3 GLN 71 OK 12 90 - 13 - 2362/1.8=3, 6961/3.9=2 HB3 SER 86 - HB3 GLN 71 OK 10 100 - 10 - 2362/1.8=2, ~2362=1, 6961/3.9=1 HB2 SER 86 - HB3 GLN 71 OK 10 99 - 10 - 2362/1.8=2, ~2362=1, 6961/3.9=1 HA3 GLY 58 - HB3 GLN 71 lone 9 97 - 9 - 2362/1.8=2, 6961/3.9=1 Peak 2372 from cnoeabs.peaks (1.88, 2.35, 27.83 ppm; 3.12 A): 3 out of 12 assignments used, quality = 1.00: * HB2 GLN 71 + HB3 GLN 71 OK 100 100 - 100 - 1.8=100 HB ILE 33 + HB3 GLN 71 OK 59 81 - 73 - 3.0/7721=16, 3.0/7727=10...(31) HB3 PRO 11 + HB3 GLN 71 OK 49 97 - 51 - 1.8/2382=8, 50/3.0=5...(29) HB3 GLU 72 - HB3 GLN 71 OK 35 100 - 35 - 4.0/6990=13, ~2410=4...(12) HB VAL 67 - HB3 GLN 71 lone 8 85 - 9 - ~8698=2 HB3 LYS 84 - HB3 GLN 71 lone 4 99 - 4 - QE MET 42 - HB3 GLN 71 lone 4 63 - 6 - 8015/3.0=2 HB3 ARG 66 - HB3 GLN 71 lone 4 95 - 4 - HB2 MET 59 - HB3 GLN 71 lone 2 81 - 3 - HB3 GLU 64 - HB3 GLN 71 lone 2 73 - 3 - HB2 PRO 43 - HB3 GLN 71 lone 2 60 - 3 - HB2 HIS 4 - HB3 GLN 71 lone 1 97 - 1 - Peak 2373 from cnoeabs.peaks (2.35, 2.35, 27.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 71 + HB3 GLN 71 OK 100 100 - 100 Peak 2374 from cnoeabs.peaks (2.23, 2.35, 27.83 ppm; 3.71 A): 3 out of 9 assignments used, quality = 1.00: * HG2 GLN 71 + HB3 GLN 71 OK 100 100 - 100 - 3.0=100 HB2 PRO 11 + HB3 GLN 71 OK 62 92 - 68 - 2382=13, 1.8/2372=8...(34) HB VAL 78 + HB3 GLN 71 OK 59 100 - 59 - 2382=10, 2365/1.8=7...(22) HG2 GLU 72 - HB3 GLN 71 OK 31 78 - 40 - 5.1/6990=14, 2424/1.8=6...(11) HB2 ARG 16 - HB3 GLN 71 OK 26 98 - 26 - 3.0/7293=4, 2365/1.8=3...(10) HB VAL 50 - HB3 GLN 71 OK 24 97 - 25 - ~8161=4, 2365/1.8=3...(13) HG2 GLU 56 - HB3 GLN 71 lone 5 83 - 6 - HB2 GLU 40 - HB3 GLN 71 lone 3 60 - 5 - 6998/4.7=2 HG2 GLU 40 - HB3 GLN 71 lone 3 60 - 5 - 6998/4.7=2 Peak 2375 from cnoeabs.peaks (2.47, 2.35, 27.83 ppm; 3.68 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLN 71 + HB3 GLN 71 OK 100 100 - 100 - 3.0=100 HB VAL 53 + HB3 GLN 71 OK 68 100 - 68 - 2391=17, 2366/1.8=11...(23) HB2 GLU 49 - HB3 GLN 71 OK 25 97 - 26 - 2366/1.8=5, 6992/4.7=4...(11) HG2 MET 82 - HB3 GLN 71 OK 18 96 - 19 - 2366/1.8=3, 2354/3.0=2...(10) HG CYS 54 - HB3 GLN 71 lone 2 57 - 3 - Peak 2377 from cnoeabs.peaks (8.18, 2.35, 27.83 ppm; 5.94 A): 2 out of 7 assignments used, quality = 1.00: * HE22 GLN 71 + HB3 GLN 71 OK 100 100 - 100 - 4.6=100 H VAL 53 + HB3 GLN 71 OK 64 99 - 65 - 4.0/2391=16, 6688/3.0=12...(14) H THR 30 - HB3 GLN 71 OK 42 100 - 42 - 7646/7729=7, 2356/3.0=5...(15) H GLY 52 - HB3 GLN 71 OK 32 83 - 39 - 8192/3.0=9, 3.0/2371=5...(12) H SER 24 - HB3 GLN 71 OK 14 97 - 15 - 2356/3.0=3, 7700/7727=2...(5) H LYS 84 - HB3 GLN 71 OK 12 83 - 14 - 2356/3.0=2, 7213/1.8=1 H ARG 66 - HB3 GLN 71 poor 9 60 - 14 - 3.6/2371=3, 6893/3.0=2...(4) Peak 2378 from cnoeabs.peaks (8.51, 2.35, 27.83 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.98: * H GLU 72 + HB3 GLN 71 OK 98 100 - 98 - 4.7=91, 2369/1.8=43...(14) Peak 2379 from cnoeabs.peaks (9.12, 2.23, 31.52 ppm; 4.74 A): 3 out of 3 assignments used, quality = 0.99: * H GLN 71 + HG2 GLN 71 OK 97 100 - 97 - 5.0=84, 6963/3.0=43...(8) H GLN 71 + HB VAL 78 OK 51 88 - 58 - 8677/2.1=11, 6964=10...(13) H GLN 71 + HB2 PRO 11 OK 47 90 - 52 - 3.9/2382=10, 6964=8...(14) Peak 2380 from cnoeabs.peaks (3.83, 2.23, 31.52 ppm; 4.07 A): 3 out of 21 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 - 100 - 3.9=100 HA GLN 71 + HB2 PRO 11 OK 53 90 - 59 - 3.0/2382=9, 2353=8...(21) HA GLN 71 + HB VAL 78 OK 49 88 - 56 - 8682/2.1=10, 2353=9...(14) HA THR 55 - HG2 GLN 71 OK 24 97 - 25 - 3.2/8291=4, 2371/3.0=4...(11) HA3 GLY 52 - HG2 GLN 71 OK 23 83 - 28 - ~8192=4, 2371/3.0=3...(11) HA3 GLY 58 - HB2 PRO 11 OK 11 84 - 12 - 1890/3.0=2, ~70=1, ~54=1 HA ARG 65 - HG2 GLN 71 OK 11 90 - 12 - 2362/3.0=2, 2371/3.0=2...(4) HB3 SER 86 - HG2 GLN 71 OK 10 100 - 10 - 2371/3.0=2, 2362/3.0=2...(5) HB2 SER 86 - HG2 GLN 71 OK 10 99 - 10 - 2371/3.0=2, 2362/3.0=2...(5) HA3 GLY 52 - HB VAL 78 poor 10 67 - 15 - ~6664=4, 3.6/2386=2...(4) HA ARG 65 - HB2 PRO 11 poor 10 77 - 13 - 2141/2.3=2, ~53=1, ~6884=1 HA THR 55 - HB2 PRO 11 poor 9 85 - 11 - 3.6/6737=2, 3.2/8291=2 HA THR 55 - HB VAL 78 lone 8 83 - 10 - 3.2/8291=2, 3.0/8288=2 HA3 GLY 58 - HG2 GLN 71 lone 8 97 - 8 - 2362/3.0=2, 2371/3.0=1 HA3 GLY 52 - HB2 PRO 11 lone 4 69 - 6 - HA ARG 65 - HB VAL 78 lone 4 74 - 5 - HA3 GLY 58 - HB VAL 78 lone 4 82 - 5 - HB3 SER 86 - HB2 PRO 11 lone 2 89 - 2 - HB2 SER 86 - HB2 PRO 11 lone 2 88 - 2 - HB3 SER 86 - HB VAL 78 lone 2 87 - 2 - HB2 SER 86 - HB VAL 78 lone 2 86 - 2 - Peak 2381 from cnoeabs.peaks (1.88, 2.23, 31.52 ppm; 2.91 A): 2 out of 36 assignments used, quality = 0.99: * HB2 GLN 71 + HG2 GLN 71 OK 94 100 - 94 - 3.0=92, 2361/5.0=9...(6) HB3 PRO 11 + HB2 PRO 11 OK 85 85 - 100 - 1.8=100 HB3 PRO 11 - HG2 GLN 71 OK 44 97 - 46 - 50=8, 2.3/41=5...(23) HB2 GLN 71 - HB2 PRO 11 OK 42 90 - 47 - 1.8/2382=7, 2365=5...(21) HB ILE 33 - HG2 GLN 71 OK 39 81 - 49 - ~7721=5, ~7727=5...(26) HB2 GLN 71 - HB VAL 78 OK 34 88 - 39 - 1.8/2382=6, 2365=5...(19) HB ILE 33 - HB2 PRO 11 OK 30 67 - 45 - ~8565=5, ~8566=4...(21) HB3 GLU 72 - HG2 GLN 71 OK 26 100 - 26 - 4.0/2387=5, 2372/3.0=3...(13) HB3 PRO 11 - HB VAL 78 OK 25 83 - 31 - 50=5, 2.3/66=2, 2.3/34=2...(13) HB ILE 33 - HB VAL 78 OK 24 65 - 37 - 1010/2.1=4, 7735/2.1=3...(18) QE MET 42 - HB VAL 78 OK 15 49 - 30 - 8018/2.1=5, ~8847=5...(9) HB3 ARG 66 - HB2 PRO 11 OK 14 81 - 18 - 2222/2.3=1, 8545/3.0=1...(6) HB3 LYS 84 - HB2 PRO 11 OK 13 88 - 15 - 2868/2.3=1, 67/2.3=1, ~52=1 HB2 PRO 43 - HB2 PRO 11 poor 10 49 - 20 - 67/2.3=2, ~53=1, ~1509=1...(7) HB2 PRO 43 - HB VAL 78 poor 8 47 - 16 - ~2600=2, ~1514=2...(9) QE MET 42 - HB2 PRO 11 poor 7 51 - 14 - 8006/3.0=3, 67/2.3=1 HB VAL 67 - HG2 GLN 71 lone 7 85 - 8 - 2.1/8702=1, ~8701=1 HB3 GLU 72 - HB2 PRO 11 lone 6 89 - 7 - 4.0/2387=2 HB3 GLU 72 - HB VAL 78 lone 6 87 - 7 - 4.0/2387=2 HB2 MET 59 - HB2 PRO 11 lone 6 67 - 8 - 67/2.3=1 QE MET 42 - HG2 GLN 71 lone 5 63 - 8 - 8015/1.8=2 HB3 LYS 84 - HG2 GLN 71 lone 4 99 - 4 - HB VAL 67 - HB2 PRO 11 lone 4 71 - 6 - 6013/4.3=1 HB3 ARG 66 - HG2 GLN 71 lone 3 95 - 3 - HB2 MET 59 - HG2 GLN 71 lone 2 81 - 3 - HB VAL 67 - HB VAL 78 lone 2 69 - 3 - ~8860=1 HB2 PRO 43 - HG2 GLN 71 lone 2 60 - 3 - HB3 GLU 64 - HB2 PRO 11 lone 1 60 - 2 - HB3 GLU 64 - HG2 GLN 71 lone 1 73 - 2 - HB3 LYS 84 - HB VAL 78 lone 1 85 - 1 - HB2 HIS 4 - HB2 PRO 11 lone 1 85 - 1 - HB2 MET 59 - HB VAL 78 lone 1 65 - 1 - HB3 ARG 66 - HB VAL 78 lone 1 79 - 1 - HB2 HIS 4 - HG2 GLN 71 lone 1 97 - 1 - HB2 HIS 4 - HB VAL 78 lone 0 83 - 0 - HB3 GLU 64 - HB VAL 78 lone 0 58 - 1 - Peak 2382 from cnoeabs.peaks (2.35, 2.23, 31.52 ppm; 3.26 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLN 71 + HG2 GLN 71 OK 100 100 - 100 - 3.0=100 HB3 GLN 71 + HB2 PRO 11 OK 50 90 - 56 - 2374=7, 2372/1.8=7...(31) HB3 GLN 71 - HB VAL 78 OK 42 88 - 47 - 2374=6, 1.8/2365=5...(21) HG3 GLN 83 - HG2 GLN 71 lone 5 57 - 8 - 6982/3.5=2, 2391/1.8=1 HG3 GLN 83 - HB VAL 78 lone 1 44 - 1 - HG3 GLN 83 - HB2 PRO 11 lone 1 46 - 1 - Peak 2383 from cnoeabs.peaks (2.23, 2.23, 31.52 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLN 71 + HG2 GLN 71 OK 100 100 - 100 HB VAL 78 + HB VAL 78 OK 87 87 - 100 HB2 PRO 11 + HB2 PRO 11 OK 78 78 - 100 Peak 2384 from cnoeabs.peaks (2.47, 2.23, 31.52 ppm; 2.76 A): 2 out of 15 assignments used, quality = 1.00: * HG3 GLN 71 + HG2 GLN 71 OK 100 100 - 100 - 1.8=100 HB VAL 53 + HG2 GLN 71 OK 48 100 - 48 - 2391/3.0=6, 2392=5...(22) HB VAL 53 - HB VAL 78 OK 44 87 - 51 - 8850/2.1=6, ~8218=6...(17) HG3 GLN 71 - HB2 PRO 11 OK 40 90 - 44 - 2392=5, 3.0/2382=5...(21) HG3 GLN 71 - HB VAL 78 OK 37 88 - 42 - 8850/2.1=5, 2392=5...(20) HG2 MET 82 - HB VAL 78 OK 30 80 - 37 - ~8846=8, 8912/2.1=7...(13) HB2 GLU 49 - HG2 GLN 71 OK 17 97 - 17 - 2366/3.0=2, 2375/3.0=2...(9) HB2 GLU 49 - HB2 PRO 11 OK 15 85 - 18 - 1597/2.3=3, ~52=1, ~68=1 HG2 MET 82 - HG2 GLN 71 OK 12 96 - 12 - 2375/3.0=1, ~2787=1...(4) HB VAL 53 - HB2 PRO 11 poor 10 90 - 11 - 2392=1 HB2 GLU 49 - HB VAL 78 lone 6 83 - 7 - 8850/2.1=1, 4.2/6633=1 HG2 MET 82 - HB2 PRO 11 lone 4 83 - 4 - HG CYS 54 - HG2 GLN 71 lone 1 57 - 2 - HG CYS 54 - HB VAL 78 lone 0 44 - 1 - HG CYS 54 - HB2 PRO 11 lone 0 46 - 0 - Peak 2385 from cnoeabs.peaks (6.51, 2.23, 31.52 ppm; 4.49 A): 3 out of 3 assignments used, quality = 1.00: * HE21 GLN 71 + HG2 GLN 71 OK 100 100 - 100 - 3.5=100 HE21 GLN 71 + HB VAL 78 OK 59 88 - 68 - 6975=10, 1.7/6983=9...(24) HE21 GLN 71 + HB2 PRO 11 OK 53 90 - 59 - 6975=8, 4.6/2382=7...(25) Peak 2386 from cnoeabs.peaks (8.18, 2.23, 31.52 ppm; 3.72 A): 2 out of 21 assignments used, quality = 1.00: * HE22 GLN 71 + HG2 GLN 71 OK 100 100 - 100 - 3.5=100 HE22 GLN 71 + HB VAL 78 OK 48 88 - 55 - 6983=10, 1.7/2385=7...(21) HE22 GLN 71 - HB2 PRO 11 OK 42 90 - 47 - 6983=7, 1.7/2385=7...(21) H VAL 53 - HG2 GLN 71 OK 41 99 - 42 - 6688/1.8=11, ~1777=5...(12) H VAL 53 - HB VAL 78 OK 27 85 - 32 - 6681/3.0=9, ~8209=4...(7) H THR 30 - HB VAL 78 OK 24 87 - 28 - 7646/2.1=8, 6362/2.1=7...(8) H GLY 52 - HG2 GLN 71 OK 18 83 - 21 - 8192/1.8=5, 4.5/6646=2...(9) H THR 30 - HG2 GLN 71 OK 16 100 - 16 - 6977/3.5=2, 2377/3.0=2...(4) H THR 30 - HB2 PRO 11 OK 13 89 - 14 - 7675/4.3=2, 6360/3.0=2 H GLY 52 - HB VAL 78 poor 10 67 - 14 - 6664/3.0=4, 4.5/6646=3 H VAL 53 - HB2 PRO 11 poor 9 87 - 10 - 4.0/8238=1, 4.0/8234=1 H SER 24 - HG2 GLN 71 lone 7 97 - 7 - H ARG 66 - HB2 PRO 11 poor 7 49 - 14 - 6894/2.3=2, 8542/3.0=2...(6) H LYS 84 - HB2 PRO 11 lone 6 69 - 9 - 7212/2.3=2, 7213/1.8=1...(4) H LYS 84 - HG2 GLN 71 lone 5 83 - 6 - H SER 24 - HB2 PRO 11 lone 4 85 - 5 - H SER 24 - HB VAL 78 lone 4 83 - 5 - H GLY 52 - HB2 PRO 11 lone 4 69 - 6 - H ARG 66 - HG2 GLN 71 lone 3 60 - 6 - H LYS 84 - HB VAL 78 lone 2 67 - 2 - H ARG 66 - HB VAL 78 lone 1 47 - 2 - Peak 2387 from cnoeabs.peaks (8.51, 2.23, 31.52 ppm; 4.58 A): 3 out of 3 assignments used, quality = 0.94: * H GLU 72 + HG2 GLN 71 OK 85 100 - 85 - 6990/3.0=36, 2369/3.0=35...(15) H GLU 72 + HB VAL 78 OK 39 88 - 44 - 8717/2.1=9, 8714/2.1=8...(9) H GLU 72 + HB2 PRO 11 OK 30 90 - 34 - 4.7/2382=8, 3.6/2353=6...(7) Peak 2388 from cnoeabs.peaks (9.12, 2.47, 31.52 ppm; 4.63 A): 2 out of 2 assignments used, quality = 0.98: * H GLN 71 + HG3 GLN 71 OK 96 100 - 96 - 5.0=78, 6963/3.0=42...(8) H GLN 71 + HB VAL 53 OK 57 94 - 60 - 6965=14, 3.9/2391=12...(11) Peak 2389 from cnoeabs.peaks (3.83, 2.47, 31.52 ppm; 4.11 A): 2 out of 14 assignments used, quality = 1.00: * HA GLN 71 + HG3 GLN 71 OK 100 100 - 100 - 3.9=100 HA GLN 71 + HB VAL 53 OK 61 94 - 65 - 2354=14, 3.0/2391=12...(15) HA THR 55 - HB VAL 53 OK 44 89 - 49 - 1816/2.1=9, ~8241=7...(13) HA3 GLY 52 - HB VAL 53 OK 41 73 - 56 - 3.6/6688=17, 3.0/8192=10...(13) HA3 GLY 52 - HG3 GLN 71 OK 26 83 - 31 - 3.6/6688=8, 3.0/8192=6...(9) HA THR 55 - HG3 GLN 71 OK 24 97 - 25 - 2371/3.0=4, 2362/3.0=4...(10) HA ARG 65 - HG3 GLN 71 OK 11 90 - 12 - 2362/3.0=2, 2371/3.0=2...(4) HB3 SER 86 - HG3 GLN 71 OK 10 100 - 10 - 2371/3.0=2, 2362/3.0=2...(5) HB2 SER 86 - HG3 GLN 71 OK 10 99 - 10 - 2371/3.0=2, 2362/3.0=2...(5) HA3 GLY 58 - HG3 GLN 71 lone 8 97 - 8 - 2362/3.0=2, 2371/3.0=2 HA3 GLY 58 - HB VAL 53 lone 5 88 - 5 - HA ARG 65 - HB VAL 53 lone 3 81 - 4 - HB2 SER 86 - HB VAL 53 lone 3 92 - 3 - HB3 SER 86 - HB VAL 53 lone 3 93 - 3 - Peak 2390 from cnoeabs.peaks (1.88, 2.47, 31.52 ppm; 3.36 A): 4 out of 24 assignments used, quality = 1.00: * HB2 GLN 71 + HG3 GLN 71 OK 100 100 - 100 - 3.0=100 HB2 GLN 71 + HB VAL 53 OK 56 94 - 59 - 1.8/2391=12, 2366=12...(21) HB3 PRO 11 + HG3 GLN 71 OK 55 97 - 56 - 50/1.8=7, 2372/3.0=5...(31) HB ILE 33 + HG3 GLN 71 OK 50 81 - 62 - ~7721=8, ~7727=7...(30) HB3 GLU 72 - HG3 GLN 71 OK 33 100 - 34 - 4.0/2396=7, 2372/3.0=4...(15) QE MET 42 - HB VAL 53 OK 26 54 - 48 - 8019/2.1=12, 8015=12...(9) HB ILE 33 - HB VAL 53 OK 20 71 - 28 - 3.0/7720=4, 1008/2.1=3...(13) HB3 PRO 11 - HB VAL 53 poor 10 89 - 11 - 8566/2.1=2, 1.8/2384=1 HB3 GLU 72 - HB VAL 53 lone 9 93 - 10 - 4.0/2396=4 HB VAL 67 - HG3 GLN 71 poor 9 85 - 11 - 2.1/8701=2, ~8705=1...(4) QE MET 42 - HG3 GLN 71 poor 8 63 - 13 - 8015=3, 7996/3.5=1, 8019/1784=1 HB2 PRO 43 - HB VAL 53 poor 8 52 - 16 - ~8224=2, 3.0/1775=2...(7) HB3 LYS 84 - HG3 GLN 71 lone 7 99 - 7 - HB3 LYS 84 - HB VAL 53 lone 5 92 - 5 - ~8229=1 HB2 MET 59 - HB VAL 53 lone 5 71 - 6 - ~8380=2, 4.6/8244=2 HB3 ARG 66 - HG3 GLN 71 lone 4 95 - 4 - HB2 MET 59 - HG3 GLN 71 lone 3 81 - 4 - HB2 PRO 43 - HG3 GLN 71 lone 3 60 - 4 - HB VAL 67 - HB VAL 53 lone 2 75 - 2 - HB3 GLU 64 - HG3 GLN 71 lone 2 73 - 2 - HB3 ARG 66 - HB VAL 53 lone 1 86 - 2 - HB2 HIS 4 - HG3 GLN 71 lone 1 97 - 1 - HB3 GLU 64 - HB VAL 53 lone 1 64 - 1 - HB2 HIS 4 - HB VAL 53 lone 1 89 - 1 - Peak 2391 from cnoeabs.peaks (2.35, 2.47, 31.52 ppm; 3.28 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 - 3.0=100 HB3 GLN 71 + HB VAL 53 OK 54 94 - 57 - 2375=11, 1.8/2366=9...(23) HG3 GLN 83 - HG3 GLN 71 lone 6 57 - 9 - 6982/3.5=2, 5.0/7175=1 HG3 GLN 83 - HB VAL 53 lone 2 49 - 3 - 5.0/7175=1 Peak 2392 from cnoeabs.peaks (2.23, 2.47, 31.52 ppm; 2.70 A): 2 out of 18 assignments used, quality = 1.00: * HG2 GLN 71 + HG3 GLN 71 OK 100 100 - 100 - 1.8=100 HB VAL 78 + HB VAL 53 OK 45 93 - 49 - 2.1/8850=6, 2384=6...(17) HG2 GLN 71 - HB VAL 53 OK 43 94 - 46 - 2384=6, 3.0/2391=6...(21) HB VAL 78 - HG3 GLN 71 OK 40 100 - 40 - 2.1/8850=5, 2384=5...(20) HB2 PRO 11 - HG3 GLN 71 OK 39 92 - 42 - 2384=5, 2382/3.0=4...(19) HB VAL 50 - HB VAL 53 OK 26 88 - 30 - 1635/2.1=3, 3.0/1629=3...(16) HB2 ARG 16 - HB VAL 53 OK 25 90 - 27 - ~8229=3, 195/3.0=3...(11) HB VAL 50 - HG3 GLN 71 OK 18 97 - 19 - 6983/3.5=2, 2.1/8161=2...(9) HG2 GLU 56 - HB VAL 53 OK 14 73 - 19 - ~8315=3, ~1774=2...(9) HB2 ARG 16 - HG3 GLN 71 OK 14 98 - 14 - 2365/3.0=1, 2374/3.0=1, ~7293=1 HG2 GLU 72 - HG3 GLN 71 OK 14 78 - 17 - 5.1/2396=3, 2424/3.0=2...(7) HB2 PRO 11 - HB VAL 53 poor 8 83 - 10 - 2384=1 HG2 GLU 56 - HG3 GLN 71 lone 3 83 - 4 - HG2 GLU 72 - HB VAL 53 lone 3 69 - 4 - 5.1/2396=2 HB2 GLU 40 - HG3 GLN 71 lone 1 60 - 2 - HB2 GLU 40 - HB VAL 53 lone 1 52 - 3 - HG2 GLU 40 - HG3 GLN 71 lone 1 60 - 2 - HG2 GLU 40 - HB VAL 53 lone 1 52 - 1 - Peak 2393 from cnoeabs.peaks (2.47, 2.47, 31.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 HB VAL 53 + HB VAL 53 OK 94 94 - 100 Peak 2394 from cnoeabs.peaks (6.51, 2.47, 31.52 ppm; 4.72 A): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 71 + HG3 GLN 71 OK 100 100 - 100 - 3.5=100 HE21 GLN 71 + HB VAL 53 OK 74 94 - 79 - 6976=17, 1.7/6984=15...(21) Peak 2395 from cnoeabs.peaks (8.18, 2.47, 31.52 ppm; 3.25 A): 3 out of 14 assignments used, quality = 0.98: * HE22 GLN 71 + HG3 GLN 71 OK 84 100 - 84 - 3.5=82, 6.7/2388=4...(4) H VAL 53 + HB VAL 53 OK 71 91 - 78 - 4.0=55, 6689/2.1=17...(9) HE22 GLN 71 + HB VAL 53 OK 51 94 - 54 - 6984=10, 1.7/2394=7...(20) H VAL 53 - HG3 GLN 71 OK 41 99 - 42 - 6688=12, 3.0/1768=6...(13) H GLY 52 - HB VAL 53 OK 29 73 - 40 - 4.6/6688=7, 6678/4.5=6...(12) H GLY 52 - HG3 GLN 71 OK 17 83 - 21 - 4.6/6688=4, 8192=3...(7) H THR 30 - HB VAL 53 OK 15 93 - 16 - 1782/2.1=3, 1788/2.1=2...(6) H THR 30 - HG3 GLN 71 OK 13 100 - 13 - 6977/3.5=2, 2377/3.0=1...(4) H SER 24 - HB VAL 53 lone 7 89 - 8 - 1788/2.1=2, 1782/2.1=2 H SER 24 - HG3 GLN 71 lone 6 97 - 6 - H LYS 84 - HG3 GLN 71 lone 5 83 - 6 - 4.6/7175=1 H LYS 84 - HB VAL 53 lone 4 73 - 6 - 4.6/7175=1 H ARG 66 - HG3 GLN 71 lone 3 60 - 4 - H ARG 66 - HB VAL 53 lone 1 52 - 2 - Peak 2396 from cnoeabs.peaks (8.51, 2.47, 31.52 ppm; 5.30 A): 2 out of 2 assignments used, quality = 0.96: * H GLU 72 + HG3 GLN 71 OK 91 100 - 91 - 2369/3.0=43, 6990/3.0=42...(14) H GLU 72 + HB VAL 53 OK 52 94 - 56 - 4.7/2391=13, 3.6/2354=12...(12) Peak 2397 from cnoeabs.peaks (8.51, 3.94, 60.14 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 72 + HA GLU 72 OK 100 100 - 100 - 3.0=100 H GLU 72 - HA ARG 16 OK 34 91 - 37 - 6995=8, 4.0/2415=5...(13) Peak 2398 from cnoeabs.peaks (3.94, 3.94, 60.14 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 72 + HA GLU 72 OK 100 100 - 100 HA ARG 16 + HA ARG 16 OK 86 86 - 100 Peak 2399 from cnoeabs.peaks (2.05, 3.94, 60.14 ppm; 3.56 A): 2 out of 24 assignments used, quality = 1.00: * HB2 GLU 72 + HA GLU 72 OK 100 100 - 100 - 2.9=100 HB3 GLU 40 + HA GLU 72 OK 53 97 - 55 - 1358=10, 1.8/1350=8...(18) HB2 GLU 72 - HA ARG 16 OK 35 91 - 39 - 2408=8, 1.8/2415=6...(14) HB3 GLU 40 - HA ARG 16 OK 30 85 - 35 - 1358=6, 1.8/1350=6...(12) HG LEU 41 - HA GLU 72 OK 20 98 - 21 - 6996/3.0=3, 2.1/8719=2...(9) HG LEU 41 - HA ARG 16 OK 12 87 - 14 - 2.1/8719=2, 5.3/6533=2...(5) HB3 MET 27 - HA GLU 72 OK 11 83 - 13 - 4.3/7556=2, 2.8/8715=2...(4) HB2 LYS 80 - HA ARG 16 OK 11 91 - 12 - 2640/3.0=2, 3.0/187=1 HG3 GLU 13 - HA ARG 16 OK 10 65 - 16 - 7260/3.0=3, ~7261=3...(7) HB3 ARG 65 - HA GLU 72 lone 9 97 - 9 - 6996/3.0=1, 2416/2.9=1 HB2 LYS 80 - HA GLU 72 lone 8 100 - 8 - HB3 MET 27 - HA ARG 16 poor 7 70 - 10 - 4.3/7556=2, 2.8/8715=1...(4) HG3 GLU 56 - HA GLU 72 lone 6 98 - 6 - HG2 PRO 43 - HA GLU 72 lone 5 95 - 5 - HG3 GLU 56 - HA ARG 16 lone 5 87 - 6 - HB3 LYS 26 - HA GLU 72 lone 5 100 - 4 - HB3 LYS 26 - HA ARG 16 lone 4 91 - 5 - 716/3.6=2 HB3 ARG 25 - HA GLU 72 lone 3 90 - 4 - HB3 ARG 25 - HA ARG 16 lone 3 77 - 4 - 655/3.6=1 HB3 PRO 43 - HA GLU 72 lone 3 68 - 4 - HB3 ARG 65 - HA ARG 16 lone 3 86 - 3 - HG2 PRO 43 - HA ARG 16 lone 2 82 - 3 - HG3 GLU 13 - HA GLU 72 lone 2 78 - 3 - HB3 PRO 43 - HA ARG 16 lone 2 56 - 3 - Peak 2400 from cnoeabs.peaks (1.88, 3.94, 60.14 ppm; 3.54 A): 2 out of 24 assignments used, quality = 1.00: * HB3 GLU 72 + HA GLU 72 OK 100 100 - 100 - 2.9=100 HB2 GLN 71 + HA GLU 72 OK 65 100 - 65 - 2369/3.0=22, ~6990=14...(16) HB3 GLU 72 - HA ARG 16 OK 35 91 - 39 - 2415=8, 1.8/2408=6...(14) HB3 GLU 64 - HA GLU 72 OK 23 83 - 28 - 2120/3.9=4, 2410/2.9=4...(11) HB2 GLN 71 - HA ARG 16 OK 17 90 - 18 - 4.7/2397=4, 2365/3.0=2...(5) HB3 PRO 11 - HA ARG 16 OK 16 81 - 20 - 8565/4.9=6, 8566/4.0=2...(5) HB ILE 33 - HA ARG 16 OK 14 59 - 24 - 7276/4.9=3, 3.2/8719=2...(11) HB ILE 33 - HA GLU 72 OK 13 71 - 18 - ~7699=5, ~8717=3...(5) HB3 PRO 11 - HA GLU 72 OK 12 93 - 13 - ~2387=3, 6989/3.0=2, ~6991=1 HB2 MET 59 - HA ARG 16 poor 9 59 - 15 - 1.8/188=2, ~6092=2...(8) HB3 LYS 84 - HA ARG 16 lone 8 90 - 9 - 4.0/7316=1 HB3 ARG 66 - HA GLU 72 lone 8 98 - 8 - HB3 LYS 84 - HA GLU 72 lone 7 100 - 7 - HB2 LEU 29 - HA GLU 72 lone 3 63 - 4 - HB VAL 67 - HA GLU 72 lone 3 76 - 3 - HB3 ARG 66 - HA ARG 16 lone 2 87 - 3 - HB2 MET 59 - HA GLU 72 lone 2 71 - 3 - HB2 HIS 4 - HA GLU 72 lone 2 99 - 2 - HB3 GLU 64 - HA ARG 16 lone 2 70 - 3 - HB2 LEU 29 - HA ARG 16 lone 2 51 - 3 - HG LEU 29 - HA GLU 72 lone 2 57 - 3 - HB VAL 67 - HA ARG 16 lone 1 63 - 2 - HG LEU 29 - HA ARG 16 lone 1 47 - 3 - HB2 HIS 4 - HA ARG 16 lone 1 89 - 1 - Peak 2401 from cnoeabs.peaks (2.21, 3.94, 60.14 ppm; 3.44 A): 5 out of 16 assignments used, quality = 1.00: * HG2 GLU 72 + HA GLU 72 OK 87 100 - 87 - 3.9=71, 2421/3.0=18...(10) HB2 ARG 16 + HA ARG 16 OK 82 82 - 100 - 3.0=100 HB2 GLU 40 + HA GLU 72 OK 49 99 - 50 - 1.8/1358=8, 1350=8...(18) HB VAL 50 + HA ARG 16 OK 46 85 - 54 - 2.1/8151=11, 2.1/8153=7...(23) HG2 GLU 40 + HA GLU 72 OK 46 99 - 46 - 1.8/7949=7, 7950=7...(18) HG2 GLN 71 - HA GLU 72 OK 41 78 - 53 - ~2369=9, ~2378=9...(18) HB2 GLU 40 - HA ARG 16 OK 34 88 - 39 - 1350=6, 1.8/1358=5...(12) HG2 GLU 49 - HA GLU 72 OK 32 96 - 33 - 1609=8, 1608/3.6=6...(11) HG2 GLU 40 - HA ARG 16 OK 31 88 - 35 - 1.8/7949=5, 7950=5...(10) HB2 ARG 16 - HA GLU 72 OK 30 95 - 32 - 1.8/207=4, 2418/2.9=3...(16) HG2 GLU 72 - HA ARG 16 OK 28 91 - 31 - 2422=6, 1.8/2429=4...(9) HG2 GLU 49 - HA ARG 16 OK 22 83 - 26 - 1609=5, 1.8/1616=3...(11) HB VAL 78 - HA ARG 16 OK 15 74 - 21 - 4.0/2404=3, 208/3.0=2...(8) HB VAL 50 - HA GLU 72 OK 15 97 - 15 - 2.1/8151=3, 2.1/8153=2...(4) HB VAL 78 - HA GLU 72 OK 14 87 - 16 - 2387/3.0=4, ~8717=3...(5) HG2 GLN 71 - HA ARG 16 OK 11 65 - 17 - 208/3.0=2, 6090/3.0=1 Peak 2402 from cnoeabs.peaks (2.38, 3.94, 60.14 ppm; 4.38 A): 1 out of 8 assignments used, quality = 1.00: * HG3 GLU 72 + HA GLU 72 OK 100 100 - 100 - 3.9=100 HB2 GLU 64 - HA GLU 72 OK 38 97 - 39 - 2419/2.9=9, 2412/2.9=8...(11) HG3 GLU 72 - HA ARG 16 OK 36 91 - 40 - 2429=8, 1.8/2422=7...(11) HG2 GLN 83 - HA GLU 72 OK 26 100 - 25 - 2412/2.9=4, 2419/2.9=4...(9) HG3 GLN 83 - HA GLU 72 OK 25 100 - 24 - 6999/3.0=4, 2412/2.9=4...(8) HG3 GLN 83 - HA ARG 16 OK 18 91 - 20 - 8933/3.0=4, ~8933=3...(7) HG2 GLN 83 - HA ARG 16 OK 18 91 - 20 - 8933/3.0=4, ~8933=3...(7) HB2 GLU 64 - HA ARG 16 lone 4 86 - 5 - Peak 2403 from cnoeabs.peaks (7.83, 3.94, 60.14 ppm; 5.06 A): 3 out of 6 assignments used, quality = 1.00: * H ASP 73 + HA GLU 72 OK 100 100 - 100 - 3.6=100 H GLU 49 + HA GLU 72 OK 70 100 - 70 - 7005/3.0=18, 2413/2.9=15...(17) H GLU 49 + HA ARG 16 OK 45 91 - 50 - 6619/3.6=6, 8120/3.0=5...(19) H ASP 73 - HA ARG 16 OK 37 91 - 41 - 4.6/2397=8, 4.6/2415=6...(11) H SER 86 - HA GLU 72 lone 3 60 - 5 - H SER 86 - HA ARG 16 lone 2 49 - 4 - Peak 2404 from cnoeabs.peaks (8.62, 3.94, 60.14 ppm; 4.28 A): 4 out of 4 assignments used, quality = 0.75: H GLU 75 + HA ARG 16 OK 43 91 - 48 - 7034=14, 5.0/8715=6...(11) * H GLU 75 + HA GLU 72 OK 38 100 - 38 - 7015/3.6=12, 7034=11...(8) H VAL 78 + HA ARG 16 OK 21 70 - 31 - 8832/3.0=5, 7095/3.0=4...(10) H VAL 78 + HA GLU 72 OK 11 83 - 13 - 7015/3.6=3, 4.0/8719=2 Peak 2405 from cnoeabs.peaks (1.97, 3.94, 60.14 ppm; 3.47 A): 5 out of 32 assignments used, quality = 0.94: HB ILE 19 + HA ARG 16 OK 51 87 - 59 - 334=10, 3.8/193=9...(24) HG12 ILE 19 + HA ARG 16 OK 48 86 - 56 - 2.1/7394=8, 3.0/334=7...(23) HB2 GLU 75 + HA ARG 16 OK 43 91 - 48 - 3.0/8715=6, 4.0/2404=6...(21) HG2 GLU 75 + HA ARG 16 OK 36 88 - 42 - 1.8/8715=7, 8771=7...(15) HB2 GLU 13 + HA ARG 16 OK 31 88 - 35 - ~103=7, ~6083=5, ~104=4...(12) HB2 LEU 20 - HA ARG 16 OK 19 61 - 31 - 4.0/6154=5, 3.1/7446=4...(13) ! HB2 GLU 75 - HA GLU 72 OK 19 100 - 19 - 4.0/2404=5, 3.0/8715=3...(6) HB ILE 19 - HA GLU 72 OK 18 98 - 18 - 3.8/193=3, 334=3...(6) HG2 GLU 75 - HA GLU 72 OK 17 99 - 17 - 1.8/8715=4, 5.0/2404=4...(6) HG12 ILE 19 - HA GLU 72 OK 15 97 - 15 - 2.1/7394=3, 4.8/193=2...(6) HG2 GLU 13 - HA ARG 16 OK 14 90 - 16 - 7261/3.0=4, ~7260=3...(6) HB2 GLU 14 - HA ARG 16 OK 10 72 - 14 - ~6085=3, 7275/4.9=3...(6) HG3 PRO 11 - HA GLU 72 lone 7 73 - 9 - ~2387=2, 2.3/2400=1, ~6991=1 HB2 LEU 20 - HA GLU 72 lone 7 73 - 9 - 4.0/6154=2, 3.1/7446=1...(4) HG3 PRO 11 - HA ARG 16 poor 7 61 - 11 - 2.3/2400=1, ~7290=1, ~7249=1 HB2 LYS 21 - HA ARG 16 lone 6 87 - 7 - 4.0/6174=1 HB3 LYS 80 - HA ARG 16 lone 5 51 - 9 - ~2640=1, 3.0/187=1, 1.8/2399=1 HB2 ARG 65 - HA GLU 72 lone 4 81 - 5 - HB2 LYS 21 - HA GLU 72 lone 4 98 - 4 - HG3 PRO 43 - HA GLU 72 lone 3 89 - 3 - HB3 ARG 63 - HA ARG 16 lone 3 90 - 3 - HB2 ARG 63 - HA ARG 16 lone 3 89 - 3 - HB3 LYS 80 - HA GLU 72 lone 3 63 - 4 - HG2 GLU 13 - HA GLU 72 lone 2 100 - 2 - HB2 GLU 13 - HA GLU 72 lone 2 99 - 2 - HG3 PRO 43 - HA ARG 16 lone 2 76 - 3 - HB3 HIS 4 - HA GLU 72 lone 2 100 - 2 - HB2 GLU 14 - HA GLU 72 lone 2 85 - 2 - HB3 ARG 63 - HA GLU 72 lone 1 100 - 1 - HB2 ARG 63 - HA GLU 72 lone 1 99 - 1 - HB2 ARG 65 - HA ARG 16 lone 1 68 - 2 - HB3 HIS 4 - HA ARG 16 lone 1 90 - 1 - Peak 2406 from cnoeabs.peaks (2.11, 3.94, 60.14 ppm; 3.59 A): 11 out of 20 assignments used, quality = 0.93: HG2 ARG 16 + HA ARG 16 OK 47 59 - 80 - 4.0=73, 6107/3.6=7...(6) HB3 GLU 75 + HA ARG 16 OK 43 91 - 48 - 3.0/8715=7, 2498=7...(18) HB3 GLU 13 + HA ARG 16 OK 20 56 - 36 - ~103=7, ~6083=5, ~104=4...(14) * HB3 GLU 75 + HA GLU 72 OK 20 100 - 20 - 4.0/2404=6, 3.0/8715=4...(6) HB2 LEU 41 + HA GLU 72 OK 17 100 - 17 - 4.0/6533=3, 3.1/8719=2...(6) HB ILE 38 + HA ARG 16 OK 16 89 - 18 - 4.4/6506=4, 3.8/6485=2...(4) HG2 ARG 16 + HA GLU 72 OK 14 71 - 19 - 3.0/207=3, 3.0/197=2...(10) HB2 LEU 41 + HA ARG 16 OK 14 91 - 15 - 4.0/6533=3, 3.1/8719=2...(4) QE MET 27 + HA GLU 72 OK 12 89 - 13 - 7556=4, 3.3/8715=2...(4) HB2 MET 27 + HA GLU 72 OK 11 93 - 12 - 4.3/7556=2, 2.8/8715=2...(4) QE MET 27 + HA ARG 16 OK 11 76 - 14 - 7556=4, 3.3/8715=1...(5) HB2 MET 27 - HA ARG 16 poor 10 81 - 12 - 4.3/7556=2, 2.8/8715=1 HB3 MET 59 - HA ARG 16 poor 9 51 - 17 - 6092/3.0=2, 6107/3.6=2...(7) HB ILE 38 - HA GLU 72 lone 8 99 - 8 - 3.8/6485=1, 4.4/6506=1 HB3 MET 82 - HA ARG 16 lone 7 86 - 8 - HB2 MET 82 - HA ARG 16 lone 4 63 - 6 - ~210=1 HB3 MET 82 - HA GLU 72 lone 3 97 - 3 - HB3 MET 59 - HA GLU 72 lone 2 63 - 3 - HB2 MET 82 - HA GLU 72 lone 2 76 - 3 - HB3 GLU 13 - HA GLU 72 lone 2 68 - 2 - Peak 2407 from cnoeabs.peaks (8.51, 2.05, 28.70 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.92: * H GLU 72 + HB2 GLU 72 OK 92 100 - 92 - 4.0=74, 2414/1.8=34...(11) Peak 2408 from cnoeabs.peaks (3.94, 2.05, 28.70 ppm; 3.64 A): 2 out of 6 assignments used, quality = 1.00: * HA GLU 72 + HB2 GLU 72 OK 100 100 - 100 - 2.9=100 HA GLU 49 + HB2 GLU 72 OK 45 95 - 48 - 2.9/2413=8, 2415/1.8=8...(19) HA ARG 16 - HB2 GLU 72 OK 37 97 - 38 - 2415/1.8=6, 2399=5...(15) HA LEU 17 - HB2 GLU 72 OK 17 99 - 17 - 1193=3, 2415/1.8=2...(6) HA LYS 37 - HB2 GLU 72 OK 15 100 - 15 - 1193=4, 2415/1.8=2...(5) HA CYS 54 - HB2 GLU 72 lone 7 93 - 7 - 2415/1.8=1 Peak 2409 from cnoeabs.peaks (2.05, 2.05, 28.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 72 + HB2 GLU 72 OK 100 100 - 100 Peak 2410 from cnoeabs.peaks (1.88, 2.05, 28.70 ppm; 2.74 A): 1 out of 12 assignments used, quality = 1.00: * HB3 GLU 72 + HB2 GLU 72 OK 100 100 - 100 - 1.8=100 HB2 GLN 71 - HB2 GLU 72 OK 29 100 - 29 - 2369/4.0=9, 2424/3.0=3...(9) HB3 GLU 64 - HB2 GLU 72 OK 18 83 - 22 - 1.8/2412=4, 2120/3.0=3...(8) HB3 ARG 66 - HB2 GLU 72 lone 5 98 - 5 - HB3 PRO 11 - HB2 GLU 72 lone 4 93 - 5 - HB ILE 33 - HB2 GLU 72 lone 4 71 - 6 - 6989/4.0=1 HB3 LYS 84 - HB2 GLU 72 lone 3 100 - 3 - HB VAL 67 - HB2 GLU 72 lone 1 76 - 2 - HB2 MET 59 - HB2 GLU 72 lone 1 71 - 2 - HB2 HIS 4 - HB2 GLU 72 lone 1 99 - 1 - HB2 LEU 29 - HB2 GLU 72 lone 1 63 - 2 - HG LEU 29 - HB2 GLU 72 lone 1 57 - 1 - Peak 2411 from cnoeabs.peaks (2.21, 2.05, 28.70 ppm; 3.30 A): 3 out of 8 assignments used, quality = 1.00: * HG2 GLU 72 + HB2 GLU 72 OK 100 100 - 100 - 3.0=100 HB2 GLU 40 + HB2 GLU 72 OK 52 99 - 53 - 1354=9, 2418/1.8=6...(20) HG2 GLU 40 + HB2 GLU 72 OK 47 99 - 48 - 1369=9, 1.8/1376=5...(21) HB2 ARG 16 - HB2 GLU 72 OK 27 95 - 29 - 3.0/2408=4, 2418/1.8=3...(13) HG2 GLU 49 - HB2 GLU 72 OK 26 96 - 27 - 1608/4.6=4, 1609/2.9=4...(12) HG2 GLN 71 - HB2 GLU 72 OK 24 78 - 31 - 2387/4.0=6, 3.0/2410=5...(12) HB VAL 50 - HB2 GLU 72 lone 9 97 - 9 - ~8151=1, 2418/1.8=1...(4) HB VAL 78 - HB2 GLU 72 lone 7 87 - 8 - 2387/4.0=3 Peak 2412 from cnoeabs.peaks (2.38, 2.05, 28.70 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 72 + HB2 GLU 72 OK 100 100 - 100 - 3.0=100 HB2 GLU 64 - HB2 GLU 72 OK 38 97 - 40 - 2419/1.8=9, 2426/3.0=5...(16) HG3 GLN 83 - HB2 GLU 72 OK 17 100 - 17 - 2419/1.8=4, ~2419=2...(8) HG2 GLN 83 - HB2 GLU 72 OK 17 100 - 16 - 2419/1.8=4, ~2419=2...(8) Peak 2413 from cnoeabs.peaks (7.83, 2.05, 28.70 ppm; 4.37 A): 2 out of 3 assignments used, quality = 0.97: * H ASP 73 + HB2 GLU 72 OK 93 100 - 93 - 4.6=84, 4.6/2407=26...(8) H GLU 49 + HB2 GLU 72 OK 59 100 - 59 - 2420/1.8=14, 7005/4.0=12...(13) H SER 86 - HB2 GLU 72 lone 2 60 - 3 - Peak 2414 from cnoeabs.peaks (8.51, 1.88, 28.70 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.97: * H GLU 72 + HB3 GLU 72 OK 97 100 - 97 - 4.0=88, 2407/1.8=40...(12) Peak 2415 from cnoeabs.peaks (3.94, 1.88, 28.70 ppm; 3.51 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 72 + HB3 GLU 72 OK 100 100 - 100 - 2.9=100 HA GLU 49 - HB3 GLU 72 OK 42 95 - 45 - 2.9/2420=7, 2408/1.8=7...(17) HA ARG 16 - HB3 GLU 72 OK 35 97 - 36 - 2408/1.8=6, 2400=5...(14) HA LEU 17 - HB3 GLU 72 OK 13 99 - 13 - 2408/1.8=3, 2422/3.0=2...(4) HA LYS 37 - HB3 GLU 72 OK 10 100 - 10 - 1193/1.8=3, 2422/3.0=1...(4) HA CYS 54 - HB3 GLU 72 lone 6 93 - 6 - 2408/1.8=1 Peak 2416 from cnoeabs.peaks (2.05, 1.88, 28.70 ppm; 2.73 A): 1 out of 12 assignments used, quality = 1.00: * HB2 GLU 72 + HB3 GLU 72 OK 100 100 - 100 - 1.8=100 HB3 GLU 40 - HB3 GLU 72 OK 32 97 - 33 - 1.8/2418=4, 1358/2.9=4...(14) HG LEU 41 - HB3 GLU 72 lone 8 98 - 8 - 6996/4.0=1 HB3 ARG 65 - HB3 GLU 72 lone 5 97 - 5 - HB3 MET 27 - HB3 GLU 72 lone 4 83 - 5 - HB2 LYS 80 - HB3 GLU 72 lone 4 100 - 3 - HG2 PRO 43 - HB3 GLU 72 lone 3 95 - 3 - HG3 GLU 56 - HB3 GLU 72 lone 2 98 - 2 - HB3 LYS 26 - HB3 GLU 72 lone 2 100 - 2 - HB3 PRO 43 - HB3 GLU 72 lone 2 68 - 2 - HB3 ARG 25 - HB3 GLU 72 lone 2 90 - 2 - HG3 GLU 13 - HB3 GLU 72 lone 1 78 - 1 - Peak 2417 from cnoeabs.peaks (1.88, 1.88, 28.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 72 + HB3 GLU 72 OK 100 100 - 100 Peak 2418 from cnoeabs.peaks (2.21, 1.88, 28.70 ppm; 3.35 A): 2 out of 8 assignments used, quality = 1.00: * HG2 GLU 72 + HB3 GLU 72 OK 100 100 - 100 - 3.0=100 HB2 GLU 40 + HB3 GLU 72 OK 48 99 - 49 - 1.8/2416=8, 1354/1.8=8...(17) HG2 GLU 40 - HB3 GLU 72 OK 42 99 - 43 - 1369/1.8=7, 3.0/2416=6...(17) HB2 ARG 16 - HB3 GLU 72 OK 29 95 - 30 - 3.0/2415=4, 2411/1.8=3...(14) HG2 GLU 49 - HB3 GLU 72 OK 27 96 - 28 - 1608/4.6=4, 1609/2.9=4...(12) HG2 GLN 71 - HB3 GLU 72 OK 26 78 - 34 - 2387/4.0=6, 3.0/2372=4...(14) HB VAL 50 - HB3 GLU 72 lone 9 97 - 9 - ~8151=1, ~8718=1...(4) HB VAL 78 - HB3 GLU 72 lone 7 87 - 8 - 2387/4.0=3 Peak 2419 from cnoeabs.peaks (2.38, 1.88, 28.70 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 72 + HB3 GLU 72 OK 100 100 - 100 - 3.0=100 HB2 GLU 64 - HB3 GLU 72 OK 39 97 - 41 - 2412/1.8=8, 2426/3.0=5...(18) HG3 GLN 83 - HB3 GLU 72 OK 16 100 - 16 - 2412/1.8=4, ~2412=2...(7) HG2 GLN 83 - HB3 GLU 72 OK 16 100 - 16 - 2412/1.8=3, ~2412=2...(6) Peak 2420 from cnoeabs.peaks (7.83, 1.88, 28.70 ppm; 4.42 A): 2 out of 3 assignments used, quality = 0.98: * H ASP 73 + HB3 GLU 72 OK 95 100 - 95 - 4.6=87, 4.6/2414=25...(9) H GLU 49 + HB3 GLU 72 OK 59 100 - 59 - 2413/1.8=15, 7005/4.0=12...(12) H SER 86 - HB3 GLU 72 lone 2 60 - 4 - Peak 2421 from cnoeabs.peaks (8.51, 2.21, 37.17 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.96: * H GLU 72 + HG2 GLU 72 OK 96 100 - 96 - 5.1=72, 2407/3.0=40...(10) Peak 2422 from cnoeabs.peaks (3.94, 2.21, 37.17 ppm; 3.78 A): 1 out of 6 assignments used, quality = 0.98: * HA GLU 72 + HG2 GLU 72 OK 98 100 - 98 - 3.9=94, 3.0/2421=22...(10) HA GLU 49 - HG2 GLU 72 OK 44 95 - 47 - 1590=8, 2429/1.8=7...(15) HA ARG 16 - HG2 GLU 72 OK 33 97 - 33 - 2429/1.8=5, 2415/3.0=5...(12) HA LEU 17 - HG2 GLU 72 OK 14 99 - 14 - 2408/3.0=2, 1192=2...(5) HA LYS 37 - HG2 GLU 72 OK 11 100 - 11 - 1193/3.0=2, 1192=2...(5) HA CYS 54 - HG2 GLU 72 lone 5 93 - 5 - Peak 2423 from cnoeabs.peaks (2.05, 2.21, 37.17 ppm; 3.36 A): 1 out of 12 assignments used, quality = 1.00: * HB2 GLU 72 + HG2 GLU 72 OK 100 100 - 100 - 3.0=100 HB3 GLU 40 - HG2 GLU 72 OK 38 97 - 40 - 2430/1.8=7, 2416/3.0=6...(15) HG LEU 41 - HG2 GLU 72 OK 10 98 - 11 - 2430/1.8=2, 2416/3.0=2...(6) HB3 ARG 65 - HG2 GLU 72 lone 5 97 - 5 - 2430/1.8=1 HB2 LYS 80 - HG2 GLU 72 lone 5 100 - 4 - HB3 MET 27 - HG2 GLU 72 lone 5 83 - 5 - HG2 PRO 43 - HG2 GLU 72 lone 4 95 - 4 - HG3 GLU 56 - HG2 GLU 72 lone 3 98 - 3 - HB3 LYS 26 - HG2 GLU 72 lone 3 100 - 3 - HB3 PRO 43 - HG2 GLU 72 lone 2 68 - 3 - HB3 ARG 25 - HG2 GLU 72 lone 2 90 - 2 - HG3 GLU 13 - HG2 GLU 72 lone 1 78 - 2 - Peak 2424 from cnoeabs.peaks (1.88, 2.21, 37.17 ppm; 3.56 A): 1 out of 12 assignments used, quality = 1.00: * HB3 GLU 72 + HG2 GLU 72 OK 100 100 - 100 - 3.0=100 HB2 GLN 71 - HG2 GLU 72 OK 42 100 - 42 - 4.7/2421=13, 2431/1.8=7...(11) HB3 GLU 64 - HG2 GLU 72 OK 28 83 - 34 - 2120/1.8=7, 1.8/2426=7...(12) HB3 ARG 66 - HG2 GLU 72 lone 6 98 - 6 - 2431/1.8=2 HB3 PRO 11 - HG2 GLU 72 lone 6 93 - 7 - 6989/5.1=1, 2431/1.8=1 HB ILE 33 - HG2 GLU 72 lone 5 71 - 7 - 6989/5.1=1 HB3 LYS 84 - HG2 GLU 72 lone 5 100 - 4 - 2431/1.8=1 HB VAL 67 - HG2 GLU 72 lone 2 76 - 2 - HB2 HIS 4 - HG2 GLU 72 lone 2 99 - 1 - HB2 MET 59 - HG2 GLU 72 lone 2 71 - 2 - HB2 LEU 29 - HG2 GLU 72 lone 2 63 - 2 - HG LEU 29 - HG2 GLU 72 lone 1 57 - 2 - Peak 2425 from cnoeabs.peaks (2.21, 2.21, 37.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 72 + HG2 GLU 72 OK 100 100 - 100 Peak 2426 from cnoeabs.peaks (2.38, 2.21, 37.17 ppm; 2.63 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 72 + HG2 GLU 72 OK 100 100 - 100 - 1.8=100 HB2 GLU 64 - HG2 GLU 72 OK 19 97 - 20 - 2419/3.0=3, 2412/3.0=3...(8) HG3 GLN 83 - HG2 GLU 72 lone 7 100 - 6 - 2419/3.0=1, 2412/3.0=1 HG2 GLN 83 - HG2 GLU 72 lone 7 100 - 6 - 2419/3.0=1, 2412/3.0=1 Peak 2428 from cnoeabs.peaks (8.51, 2.38, 37.17 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.97: * H GLU 72 + HG3 GLU 72 OK 97 100 - 97 - 5.1=77, 2407/3.0=41...(10) Peak 2429 from cnoeabs.peaks (3.94, 2.38, 37.17 ppm; 4.09 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 72 + HG3 GLU 72 OK 100 100 - 100 - 3.9=100 HA GLU 49 - HG3 GLU 72 OK 45 95 - 48 - 2422/1.8=9, 2415/3.0=7...(14) HA ARG 16 - HG3 GLU 72 OK 34 97 - 35 - 2422/1.8=7, 2415/3.0=6...(11) HA LEU 17 - HG3 GLU 72 OK 12 99 - 12 - 2422/1.8=3, 2408/3.0=3...(5) HA LYS 37 - HG3 GLU 72 lone 10 100 - 10 - 1193/3.0=3, 2422/1.8=2...(4) HA CYS 54 - HG3 GLU 72 lone 5 93 - 5 - 2408/3.0=1, 2422/1.8=1 Peak 2430 from cnoeabs.peaks (2.05, 2.38, 37.17 ppm; 3.50 A): 1 out of 12 assignments used, quality = 1.00: * HB2 GLU 72 + HG3 GLU 72 OK 100 100 - 100 - 3.0=100 HB3 GLU 40 - HG3 GLU 72 OK 40 97 - 42 - 2423/1.8=8, 2416/3.0=6...(15) HG LEU 41 - HG3 GLU 72 OK 11 98 - 11 - 2423/1.8=2, 2416/3.0=2...(5) HB3 ARG 65 - HG3 GLU 72 lone 7 97 - 7 - 4.0/6879=2, 2423/1.8=1 HB3 MET 27 - HG3 GLU 72 lone 5 83 - 6 - HB2 LYS 80 - HG3 GLU 72 lone 5 100 - 5 - HG2 PRO 43 - HG3 GLU 72 lone 4 95 - 4 - HG3 GLU 56 - HG3 GLU 72 lone 4 98 - 4 - HB3 LYS 26 - HG3 GLU 72 lone 3 100 - 3 - HB3 PRO 43 - HG3 GLU 72 lone 2 68 - 3 - HB3 ARG 25 - HG3 GLU 72 lone 2 90 - 2 - HG3 GLU 13 - HG3 GLU 72 lone 1 78 - 2 - Peak 2431 from cnoeabs.peaks (1.88, 2.38, 37.17 ppm; 3.48 A): 1 out of 12 assignments used, quality = 1.00: * HB3 GLU 72 + HG3 GLU 72 OK 100 100 - 100 - 3.0=100 HB2 GLN 71 - HG3 GLU 72 OK 36 100 - 36 - 4.7/2428=12, 2424/1.8=7...(9) HB3 GLU 64 - HG3 GLU 72 OK 34 83 - 42 - 2120=8, 2424/1.8=5...(14) HB3 ARG 66 - HG3 GLU 72 lone 9 98 - 9 - 5.0/8522=1, 3.0/8548=1...(4) HB3 PRO 11 - HG3 GLU 72 lone 6 93 - 6 - 2424/1.8=1 HB3 LYS 84 - HG3 GLU 72 lone 6 100 - 5 - HB ILE 33 - HG3 GLU 72 lone 5 71 - 6 - 6989/5.1=1 HB VAL 67 - HG3 GLU 72 lone 2 76 - 2 - HB2 HIS 4 - HG3 GLU 72 lone 1 99 - 1 - HB2 LEU 29 - HG3 GLU 72 lone 2 63 - 2 - HB2 MET 59 - HG3 GLU 72 lone 1 71 - 2 - HG LEU 29 - HG3 GLU 72 lone 1 57 - 2 - Peak 2432 from cnoeabs.peaks (2.21, 2.38, 37.17 ppm; 2.63 A): 1 out of 8 assignments used, quality = 1.00: * HG2 GLU 72 + HG3 GLU 72 OK 100 100 - 100 - 1.8=100 HB2 GLU 40 - HG3 GLU 72 OK 24 99 - 24 - 1.8/2430=4, 1354/3.0=3...(8) HG2 GLU 40 - HG3 GLU 72 OK 20 99 - 20 - 1369/3.0=3, 3.0/2430=3...(8) HB2 ARG 16 - HG3 GLU 72 OK 12 95 - 12 - 3.0/2429=2, 2418/3.0=2...(4) HG2 GLU 49 - HG3 GLU 72 OK 11 96 - 12 - 4.0/2429=2, 1609/3.9=2...(6) HG2 GLN 71 - HG3 GLU 72 OK 11 78 - 14 - 3.0/2431=3, 2387/5.1=2...(5) HB VAL 50 - HG3 GLU 72 lone 3 97 - 3 - HB VAL 78 - HG3 GLU 72 lone 3 87 - 3 - 2387/5.1=1 Peak 2433 from cnoeabs.peaks (2.38, 2.38, 37.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 72 + HG3 GLU 72 OK 100 100 - 100 Peak 2435 from cnoeabs.peaks (7.83, 4.12, 57.99 ppm; 3.77 A): 1 out of 6 assignments used, quality = 1.00: * H ASP 73 + HA ASP 73 OK 100 100 - 100 - 2.9=100 H GLU 49 - HA ASP 73 OK 35 100 - 35 - 7020/3.6=9, 7011=7...(10) H ASP 73 - HA LEU 62 OK 18 88 - 21 - 7011=4, 4.0/2449=2...(7) H GLU 49 - HA LEU 62 lone 7 88 - 8 - 7011=1, 6613/4.9=1, 3.7/8474=1 H SER 86 - HA ASP 73 lone 2 60 - 2 - H SER 86 - HA LEU 62 lone 1 47 - 2 - Peak 2436 from cnoeabs.peaks (4.12, 4.12, 57.99 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 73 + HA ASP 73 OK 100 100 - 100 HA LEU 62 + HA LEU 62 OK 75 75 - 100 Peak 2437 from cnoeabs.peaks (3.14, 4.12, 57.99 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ASP 73 + HA ASP 73 OK 100 100 - 100 - 3.0=100 HB3 PHE 74 + HA ASP 73 OK 70 100 - 70 - 7022/3.6=16, 2450/3.0=13...(21) HB2 ASP 73 - HA LEU 62 OK 19 88 - 22 - 1.8/2449=4, 2444=3...(7) HB3 PHE 74 - HA LEU 62 OK 14 88 - 16 - 3.8/7021=3, 2444=2...(6) Peak 2438 from cnoeabs.peaks (2.89, 4.12, 57.99 ppm; 3.59 A): 1 out of 18 assignments used, quality = 1.00: * HB3 ASP 73 + HA ASP 73 OK 100 100 - 100 - 3.0=100 HB3 ASP 73 - HA LEU 62 OK 20 88 - 22 - 2449=5, 1.8/2437=3...(7) HB2 HIS 68 - HA ASP 73 OK 17 100 - 17 - 7023/3.6=3, 8585=2...(7) HB3 HIS 68 - HA ASP 73 OK 17 100 - 17 - 7023/3.6=3, 8585=2...(7) HE2 LYS 80 - HA LEU 62 OK 11 81 - 13 - ~2680=2, ~2691=2...(6) HB2 CYS 54 - HA ASP 73 lone 8 89 - 9 - 7023/3.6=2, ~1796=1 HE2 LYS 21 - HA ASP 73 lone 8 85 - 9 - 7023/3.6=2 HE3 LYS 37 - HA LEU 62 lone 7 83 - 9 - 3.0/2442=1 HE3 LYS 80 - HA LEU 62 poor 7 58 - 13 - ~2680=2, ~2691=2...(6) HE3 LYS 37 - HA ASP 73 lone 6 97 - 6 - HE2 LYS 80 - HA ASP 73 lone 6 96 - 6 - HB2 HIS 68 - HA LEU 62 lone 5 88 - 6 - 8436/4.9=1 HB3 HIS 68 - HA LEU 62 lone 5 87 - 6 - 8436/4.9=1 HE2 LYS 21 - HA LEU 62 lone 5 69 - 7 - HE3 LYS 80 - HA ASP 73 lone 4 73 - 5 - HG3 MET 42 - HA LEU 62 lone 4 47 - 8 - 8027/3.9=1 HG3 MET 42 - HA ASP 73 lone 3 60 - 4 - HB2 CYS 54 - HA LEU 62 lone 2 73 - 3 - Peak 2439 from cnoeabs.peaks (7.48, 4.12, 57.99 ppm; 4.62 A): 1 out of 8 assignments used, quality = 1.00: * H PHE 74 + HA ASP 73 OK 100 100 - 100 - 3.6=100 H LEU 41 - HA LEU 62 OK 32 86 - 37 - 6545/3.0=8, 6545/3.0=8...(8) H PHE 74 - HA LEU 62 OK 28 88 - 32 - 7021=7, 4.4/2449=3...(12) H HIS 68 - HA ASP 73 OK 23 76 - 30 - 8583/3.0=10, 2452/3.0=6...(8) H LEU 41 - HA ASP 73 OK 18 99 - 18 - 7014/2.9=5, 2452/3.0=4...(4) H HIS 68 - HA LEU 62 poor 8 61 - 13 - 8596/4.9=5, 8582/4.8=2 H GLN 83 - HA LEU 62 poor 5 47 - 10 - ~6823=2, 4.6/8466=2...(5) H GLN 83 - HA ASP 73 lone 3 60 - 6 - 7014/2.9=1 Peak 2440 from cnoeabs.peaks (8.71, 4.12, 57.99 ppm; 3.79 A): 4 out of 8 assignments used, quality = 0.62: * H MET 76 + HA ASP 73 OK 27 100 - 27 - 7053=9, 7031/3.6=6...(6) H MET 76 + HA LEU 62 OK 24 88 - 27 - 7053=8, 4.6/8737=4...(7) H GLY 32 + HA ASP 73 OK 19 98 - 19 - 6379=6, 3.0/8722=3...(5) H GLY 32 + HA LEU 62 OK 15 84 - 18 - 6379=4, 6378/3.6=3...(4) H LYS 21 - HA ASP 73 poor 10 90 - 11 - 7031/3.6=3, 7053=3 H LYS 21 - HA LEU 62 poor 9 75 - 12 - 7053=3, 4.6/8466=1 H ARG 16 - HA ASP 73 lone 6 76 - 8 - 3.0/8716=2, ~2403=1, 7031/3.6=1 H ARG 16 - HA LEU 62 lone 2 61 - 3 - 3.0/8716=1 Peak 2441 from cnoeabs.peaks (1.72, 4.12, 57.99 ppm; 3.07 A): 7 out of 20 assignments used, quality = 0.93: HB3 LEU 62 + HA LEU 62 OK 63 63 - 100 - 3.0=100 HB2 LEU 62 + HA LEU 62 OK 61 61 - 100 - 3.0=100 HB2 MET 76 + HA LEU 62 OK 18 88 - 21 - 4.0/2440=3, 1.8/2442=3...(8) HG2 ARG 31 + HA LEU 62 OK 17 84 - 20 - 952/3.6=4, 953=3...(8) HG3 ARG 63 + HA LEU 62 OK 13 67 - 19 - 6853/3.6=7, 3.0/8493=2...(7) HB3 LEU 41 + HA LEU 62 OK 13 54 - 23 - ~1392=3, 1403/3.9=2...(13) HD3 LYS 80 + HA LEU 62 OK 12 73 - 16 - ~2680=2, 2691/3.0=2...(8) ! HB2 MET 76 - HA ASP 73 lone 10 100 - 10 - 4.0/2440=3, 4.4/8737=2...(4) HB3 LEU 62 - HA ASP 73 poor 8 78 - 10 - 4.0/1987=1, 2006=1 HB2 LEU 62 - HA ASP 73 poor 8 76 - 10 - 4.0/1987=1, 2006=1 HB ILE 22 - HA LEU 62 lone 7 78 - 9 - ~554=1, ~570=1 HG2 ARG 31 - HA ASP 73 lone 6 98 - 6 - 953=1 HB2 MET 42 - HA LEU 62 lone 5 88 - 6 - HD3 LYS 80 - HA ASP 73 lone 5 89 - 5 - HG3 ARG 63 - HA ASP 73 lone 3 83 - 4 - HB3 LEU 41 - HA ASP 73 lone 3 68 - 5 - 1398/3.6=1 HB2 MET 42 - HA ASP 73 lone 3 100 - 3 - HB2 LYS 26 - HA LEU 62 lone 2 52 - 4 - HB ILE 22 - HA ASP 73 lone 2 93 - 2 - HB2 LYS 26 - HA ASP 73 lone 1 65 - 1 - Peak 2442 from cnoeabs.peaks (1.63, 4.12, 57.99 ppm; 3.40 A): 8 out of 22 assignments used, quality = 0.93: HG LEU 62 + HA LEU 62 OK 76 88 - 86 - 4.3=51, 2.1/2022=14...(22) HB3 MET 76 + HA LEU 62 OK 26 88 - 30 - 4.0/2440=4, 1.8/2530=4...(13) HG3 ARG 31 + HA LEU 62 OK 21 85 - 25 - 2013/3.0=4, 1.8/953=3...(12) HG2 ARG 66 + HA LEU 62 OK 14 88 - 17 - 4.9/8543=4, 8444/4.8=2...(6) HG3 ARG 66 + HA LEU 62 OK 14 88 - 17 - 4.9/8543=4, 8444/4.8=2...(6) HG12 ILE 38 + HA ASP 73 OK 14 98 - 14 - ~7904=4, ~8731=3...(5) * HB3 MET 76 + HA ASP 73 OK 13 100 - 13 - 4.0/2440=4, 4.4/8737=3...(4) HD3 LYS 37 + HA LEU 62 OK 11 73 - 15 - ~7845=3, ~7839=2, 6832/3.0=2 HG LEU 20 - HA LEU 62 poor 9 86 - 10 - 6832/3.0=1 HD2 LYS 21 - HA LEU 62 lone 9 88 - 10 - 7467/3.9=1, 6832/3.0=1 HD3 LYS 21 - HA LEU 62 lone 9 88 - 10 - 7467/3.9=1, 6832/3.0=1 HG LEU 62 - HA ASP 73 lone 8 100 - 8 - 2014=1, 2.1/2022=1, 2.1/2030=1 HG3 ARG 31 - HA ASP 73 lone 8 99 - 8 - 1.8/953=1, 962=1 HG12 ILE 38 - HA LEU 62 lone 7 84 - 9 - ~8485=1, 6832/3.0=1 HD3 LYS 21 - HA ASP 73 lone 7 100 - 7 - HD2 LYS 21 - HA ASP 73 lone 7 100 - 7 - HD3 LYS 37 - HA ASP 73 lone 6 89 - 6 - HB2 LYS 51 - HA LEU 62 lone 5 86 - 6 - HG2 ARG 66 - HA ASP 73 lone 4 100 - 4 - HG3 ARG 66 - HA ASP 73 lone 4 100 - 4 - HB2 LYS 51 - HA ASP 73 lone 3 99 - 3 - HG LEU 20 - HA ASP 73 lone 3 99 - 3 - Peak 2443 from cnoeabs.peaks (7.83, 3.14, 40.20 ppm; 3.99 A): 2 out of 6 assignments used, quality = 1.00: * H ASP 73 + HB2 ASP 73 OK 99 100 - 99 - 4.0=98, 7013/1.8=15...(7) H ASP 73 + HB3 PHE 74 OK 59 99 - 60 - 7020/3.8=17, 7012=14...(13) H GLU 49 - HB2 ASP 73 OK 35 100 - 35 - 2448/1.8=9, 7020/4.4=8...(8) H GLU 49 - HB3 PHE 74 OK 31 99 - 32 - 7020/3.8=9, 7012=7...(8) H SER 86 - HB3 PHE 74 lone 2 57 - 4 - H SER 86 - HB2 ASP 73 lone 2 60 - 3 - Peak 2444 from cnoeabs.peaks (4.12, 3.14, 40.20 ppm; 4.06 A): 2 out of 10 assignments used, quality = 1.00: * HA ASP 73 + HB2 ASP 73 OK 100 100 - 100 - 3.0=100 HA ASP 73 + HB3 PHE 74 OK 76 99 - 77 - 3.6/7022=18, 2437=17...(22) HB THR 30 - HB2 ASP 73 OK 28 100 - 28 - 7667/1.8=8, 3.0/2456=4...(10) HB THR 30 - HB3 PHE 74 OK 27 99 - 27 - 3.0/2456=4, 7021/3.8=3...(12) HA LEU 62 - HB2 ASP 73 OK 24 90 - 26 - 2437=5, 2449/1.8=5...(9) HA TYR 60 - HB2 ASP 73 OK 22 87 - 25 - 2449/1.8=6, ~8408=5...(10) HA LEU 62 - HB3 PHE 74 OK 17 87 - 19 - 2437=3, 7021/3.8=3...(7) HA TYR 60 - HB3 PHE 74 OK 13 83 - 16 - 1952/2.4=2, 7021/3.8=2...(8) HA ARG 31 - HB2 ASP 73 lone 10 99 - 10 - 2449/1.8=2, 7021/4.4=2 HA ARG 31 - HB3 PHE 74 lone 7 97 - 7 - 7021/3.8=2, ~914=1 Peak 2445 from cnoeabs.peaks (3.14, 3.14, 40.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASP 73 + HB2 ASP 73 OK 100 100 - 100 HB3 PHE 74 + HB3 PHE 74 OK 99 99 - 100 Peak 2446 from cnoeabs.peaks (2.89, 3.14, 40.20 ppm; 3.11 A): 2 out of 18 assignments used, quality = 1.00: * HB3 ASP 73 + HB2 ASP 73 OK 100 100 - 100 - 1.8=100 HB3 ASP 73 + HB3 PHE 74 OK 61 99 - 62 - 2450=18, 2452/3.8=8...(20) HE2 LYS 21 - HB3 PHE 74 OK 16 81 - 20 - 8948/1.8=4, 1.8/2475=4...(8) HB2 HIS 68 - HB3 PHE 74 OK 16 98 - 16 - 4.0/8583=5, 8948/1.8=2...(6) HB3 HIS 68 - HB3 PHE 74 OK 16 98 - 16 - 4.0/8583=5, 8948/1.8=2...(6) HB2 HIS 68 - HB2 ASP 73 OK 15 100 - 15 - 4.0/8583=5, 7023/4.4=2...(5) HB3 HIS 68 - HB2 ASP 73 OK 15 100 - 15 - 4.0/8583=5, 7023/4.4=2...(5) HB2 CYS 54 - HB3 PHE 74 OK 11 85 - 13 - ~8256=3, 8257/2.4=3...(5) HE2 LYS 21 - HB2 ASP 73 lone 7 85 - 8 - 1.8/2475=2, 7023/4.4=1 HB2 CYS 54 - HB2 ASP 73 lone 6 89 - 6 - ~1796=1 HE3 LYS 37 - HB2 ASP 73 lone 5 97 - 5 - HE2 LYS 80 - HB2 ASP 73 lone 5 96 - 5 - HE3 LYS 37 - HB3 PHE 74 lone 4 95 - 5 - HE2 LYS 80 - HB3 PHE 74 lone 4 93 - 5 - HG3 MET 42 - HB3 PHE 74 lone 4 57 - 7 - ~8035=4 HE3 LYS 80 - HB2 ASP 73 lone 3 73 - 4 - HE3 LYS 80 - HB3 PHE 74 lone 3 70 - 4 - HG3 MET 42 - HB2 ASP 73 lone 2 60 - 3 - Peak 2447 from cnoeabs.peaks (7.48, 3.14, 40.20 ppm; 3.48 A): 2 out of 8 assignments used, quality = 0.97: H PHE 74 + HB3 PHE 74 OK 89 99 - 90 - 3.8=74, 7025/1.8=22...(14) * H PHE 74 + HB2 ASP 73 OK 76 100 - 76 - 4.4=48, 2452/1.8=16...(14) H HIS 68 - HB2 ASP 73 OK 17 76 - 23 - 8583=6, 2452/1.8=4...(9) H HIS 68 - HB3 PHE 74 OK 17 73 - 23 - 8583=6, 2464/1.8=5...(7) H LEU 41 - HB3 PHE 74 OK 14 97 - 15 - 2464/1.8=3, 7037/4.6=3...(5) H LEU 41 - HB2 ASP 73 OK 12 99 - 12 - 2452/1.8=3, 7014/4.0=2 H GLN 83 - HB3 PHE 74 lone 3 57 - 5 - H GLN 83 - HB2 ASP 73 lone 2 60 - 4 - Peak 2448 from cnoeabs.peaks (7.83, 2.89, 40.20 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 73 + HB3 ASP 73 OK 100 100 - 100 - 4.0=100 H GLU 49 - HB3 ASP 73 OK 35 100 - 35 - 7020/4.4=9, 2435/3.0=7...(7) H SER 86 - HB3 ASP 73 lone 2 60 - 3 - Peak 2449 from cnoeabs.peaks (4.12, 2.89, 40.20 ppm; 3.83 A): 1 out of 5 assignments used, quality = 1.00: * HA ASP 73 + HB3 ASP 73 OK 100 100 - 100 - 3.0=100 HB THR 30 - HB3 ASP 73 OK 33 100 - 33 - 7667=8, 2.1/7666=4...(13) HA TYR 60 - HB3 ASP 73 OK 27 87 - 31 - 3.0/8408=6, 3.7/8738=6...(13) HA LEU 62 - HB3 ASP 73 OK 22 90 - 24 - 2438=4, 2437/1.8=4...(8) HA ARG 31 - HB3 ASP 73 lone 9 99 - 9 - 7021/4.4=1, 2444/1.8=1 Peak 2450 from cnoeabs.peaks (3.14, 2.89, 40.20 ppm; 3.03 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASP 73 + HB3 ASP 73 OK 100 100 - 100 - 1.8=100 HB3 PHE 74 + HB3 ASP 73 OK 56 100 - 56 - 2446=10, 3.8/2452=8...(18) Peak 2451 from cnoeabs.peaks (2.89, 2.89, 40.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 73 + HB3 ASP 73 OK 100 100 - 100 Peak 2452 from cnoeabs.peaks (7.48, 2.89, 40.20 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.99: * H PHE 74 + HB3 ASP 73 OK 99 100 - 99 - 4.4=96, 7022/1.8=22...(16) H HIS 68 - HB3 ASP 73 OK 27 76 - 36 - 8583/1.8=11, 4.7/6938=5...(10) H LEU 41 - HB3 ASP 73 OK 19 99 - 19 - 7967=4, 7014/4.0=3...(6) H GLN 83 - HB3 ASP 73 lone 4 60 - 7 - Peak 2453 from cnoeabs.peaks (7.48, 4.03, 62.62 ppm; 3.87 A): 1 out of 8 assignments used, quality = 1.00: * H PHE 74 + HA PHE 74 OK 100 100 - 100 - 3.0=100 H PHE 74 - HA THR 30 OK 36 98 - 37 - 7024=8, 3.8/2455=4...(15) H HIS 68 - HA PHE 74 OK 21 76 - 28 - 8583/3.0=7, 2464/3.0=5...(9) H LEU 41 - HA PHE 74 OK 18 99 - 18 - 7037/3.6=6, 2464/3.0=3...(4) H HIS 68 - HA THR 30 OK 12 71 - 17 - 6.0/7674=4, 4.0/8586=3...(4) H LEU 41 - HA THR 30 lone 9 96 - 9 - 7964/3.2=3, ~7968=2 H GLN 83 - HA PHE 74 lone 6 60 - 9 - 4.6/7155=2, 4.7/2766=1 H GLN 83 - HA THR 30 lone 5 56 - 8 - 4.6/7155=2, 7185/3.0=1 Peak 2454 from cnoeabs.peaks (4.03, 4.03, 62.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PHE 74 + HA PHE 74 OK 100 100 - 100 HA THR 30 + HA THR 30 OK 97 97 - 100 Peak 2455 from cnoeabs.peaks (2.76, 4.03, 62.62 ppm; 3.75 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PHE 74 + HA PHE 74 OK 100 100 - 100 - 3.0=100 HB2 PHE 74 - HA THR 30 OK 31 98 - 32 - 2465=7, 1.8/2456=5...(11) HE3 LYS 21 - HA PHE 74 OK 30 100 - 30 - 7025/3.0=5, 7039/3.6=4...(13) HB3 ASN 28 - HA PHE 74 OK 26 97 - 27 - 7025/3.0=4, 5557/3.7=4...(10) HE3 LYS 21 - HA THR 30 lone 7 98 - 7 - HB3 ASN 28 - HA THR 30 lone 5 93 - 5 - Peak 2456 from cnoeabs.peaks (3.13, 4.03, 62.62 ppm; 3.84 A): 2 out of 6 assignments used, quality = 1.00: * HB3 PHE 74 + HA PHE 74 OK 100 100 - 100 - 3.0=100 HB2 ASP 73 + HA PHE 74 OK 72 100 - 72 - 7022/3.0=16, 2467/3.0=13...(17) HB2 ASP 73 - HA THR 30 OK 33 98 - 34 - 2474=4, ~7667=4...(13) HB3 PHE 74 - HA THR 30 OK 32 98 - 33 - 1.8/2455=6, 3.8/2453=4...(12) HB3 HIS 3 - HA PHE 74 lone 1 57 - 2 - HB3 HIS 3 - HA THR 30 lone 1 53 - 1 - Peak 2457 from cnoeabs.peaks (7.15, 4.03, 62.62 ppm; 3.74 A): 1 out of 10 assignments used, quality = 1.00: * QD PHE 74 + HA PHE 74 OK 100 100 - 100 - 3.7=100 HZ PHE 74 - HA PHE 74 OK 36 100 - 36 - 7.2=14, 2468/3.0=7...(6) QD PHE 74 - HA THR 30 OK 25 98 - 26 - 2.4/2455=5, 2.4/2456=4...(8) H ARG 25 - HA PHE 74 OK 16 98 - 16 - 7027/3.0=3, 2468/3.0=3...(4) QD TYR 60 - HA PHE 74 OK 14 76 - 19 - 7027/3.0=3, 8352/8749=2...(7) H ARG 25 - HA THR 30 OK 14 94 - 14 - 6259/3.0=5, 4.6/910=1 HZ PHE 74 - HA THR 30 OK 13 98 - 14 - 5.8/2455=2, 5.8/2456=2...(5) QD TYR 60 - HA THR 30 poor 8 71 - 12 - 4.5/2461=2, 4.5/6816=1 HD2 HIS 23 - HA PHE 74 lone 7 97 - 7 - 7027/3.0=1, 2468/3.0=1 HD2 HIS 23 - HA THR 30 lone 3 93 - 3 - Peak 2460 from cnoeabs.peaks (8.62, 4.03, 62.62 ppm; 4.49 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 75 + HA PHE 74 OK 100 100 - 100 - 3.6=100 H VAL 78 - HA PHE 74 OK 38 83 - 45 - 4.6/2461=9, 7030/3.0=8...(11) H GLU 75 - HA THR 30 OK 31 98 - 32 - 7038=5, 4.7/2453=5...(10) H VAL 78 - HA THR 30 OK 29 78 - 37 - 4.6/2461=7, 3.6/2579=5...(12) Peak 2461 from cnoeabs.peaks (8.00, 4.03, 62.62 ppm; 4.30 A): 4 out of 6 assignments used, quality = 0.74: * H ALA 77 + HA PHE 74 OK 46 100 - 46 - 7073/3.6=13, 7072=8...(9) H ALA 77 + HA THR 30 OK 35 98 - 36 - 7072=7, 2.9/2462=6...(9) H TYR 60 + HA PHE 74 OK 16 89 - 18 - 8356/8749=3, 6800/3.7=2...(7) H TYR 60 + HA THR 30 OK 11 84 - 13 - 4.6/6816=1, 6797/3.0=1...(4) H GLY 44 - HA PHE 74 lone 9 100 - 9 - 6573=2, 8356/8749=1 H GLY 44 - HA THR 30 lone 6 97 - 6 - Peak 2462 from cnoeabs.peaks (1.67, 4.03, 62.62 ppm; 3.33 A): 7 out of 20 assignments used, quality = 0.76: * QB ALA 77 + HA PHE 74 OK 34 100 - 34 - 2579=8, 8805/8749=7...(8) QB ALA 77 + HA THR 30 OK 24 98 - 25 - 2579=6, 2.9/2461=5...(7) HG12 ILE 22 + HA PHE 74 OK 19 99 - 19 - 3.2/8749=3, ~8752=2...(9) HG3 ARG 63 + HA THR 30 OK 16 58 - 27 - 1.8/2067=4, 2076=3...(13) HB2 LYS 37 + HA PHE 74 OK 11 100 - 12 - ~7854=2, 8787/3.6=2...(4) HB3 LYS 37 + HA PHE 74 OK 11 100 - 11 - ~7854=2, 8787/3.6=2...(4) HB2 LYS 37 + HA THR 30 OK 10 98 - 11 - 3.0/913=2 HB3 LYS 37 - HA THR 30 poor 10 97 - 10 - 3.0/913=2 HG3 ARG 63 - HA PHE 74 lone 5 63 - 7 - 1.8/2067=1 HG12 ILE 22 - HA THR 30 lone 4 96 - 4 - HD2 LYS 84 - HA THR 30 lone 4 97 - 4 - HD3 LYS 84 - HA THR 30 lone 4 97 - 4 - HD2 LYS 84 - HA PHE 74 lone 3 100 - 3 - HD3 LYS 84 - HA PHE 74 lone 3 100 - 3 - HD2 LYS 26 - HA PHE 74 lone 3 100 - 3 - HD3 LYS 26 - HA PHE 74 lone 3 100 - 3 - HD2 LYS 26 - HA THR 30 lone 2 98 - 2 - HD3 LYS 26 - HA THR 30 lone 2 98 - 2 - HB2 LYS 26 - HA PHE 74 lone 1 81 - 2 - HB2 LYS 26 - HA THR 30 lone 1 76 - 2 - Peak 2463 from cnoeabs.peaks (3.83, 2.76, 40.31 ppm; 5.03 A): 2 out of 7 assignments used, quality = 0.90: * HA GLN 71 + HB2 PHE 74 OK 85 100 - 86 - 2359=38, 2360/1.8=31...(14) HA3 GLY 58 + HB2 PHE 74 OK 31 97 - 32 - 4.8/8754=15, 7017/3.8=7...(5) HA ARG 65 - HB2 PHE 74 poor 10 90 - 11 - 7017/3.8=3, 7033/4.6=2...(4) HA3 GLY 52 - HB2 PHE 74 poor 9 83 - 11 - ~6661=2, 7017/3.8=2...(5) HB3 SER 86 - HB2 PHE 74 lone 7 100 - 7 - 7017/3.8=1, 2472/1.8=1...(4) HB2 SER 86 - HB2 PHE 74 lone 7 99 - 7 - 7017/3.8=1, 2472/1.8=1...(4) HA THR 55 - HB2 PHE 74 lone 6 97 - 6 - 7033/4.6=1, 7017/3.8=1 Peak 2464 from cnoeabs.peaks (7.48, 2.76, 40.31 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * H PHE 74 + HB2 PHE 74 OK 100 100 - 100 - 3.8=100 H HIS 68 - HB2 PHE 74 OK 24 76 - 31 - 8583/1.8=9, 4.3/8753=5...(9) H LEU 41 - HB2 PHE 74 OK 16 99 - 16 - 7037/4.6=4, 2473/1.8=3...(6) H GLN 83 - HB2 PHE 74 lone 3 60 - 5 - Peak 2465 from cnoeabs.peaks (4.03, 2.76, 40.31 ppm; 3.92 A): 1 out of 10 assignments used, quality = 1.00: * HA PHE 74 + HB2 PHE 74 OK 100 100 - 100 - 3.0=100 HA THR 30 - HB2 PHE 74 OK 34 100 - 34 - 2455=8, 2456/1.8=5...(13) HA ILE 33 - HB2 PHE 74 OK 23 100 - 23 - ~7708=4, 996/4.4=3...(9) HA ALA 61 - HB2 PHE 74 OK 14 92 - 15 - 8451/1.8=2, ~8434=2...(5) HD3 PRO 11 - HB2 PHE 74 OK 13 100 - 13 - 7038/4.6=2, 7024/3.8=1 HA ALA 79 - HB2 PHE 74 OK 11 100 - 11 - 7038/4.6=2, 8874/3.8=2...(4) HA2 GLY 32 - HB2 PHE 74 lone 9 100 - 9 - 991/4.4=1, 7024/3.8=1 HA ALA 48 - HB2 PHE 74 lone 9 96 - 9 - 7024/3.8=2, 2474/1.8=1 HA ARG 63 - HB2 PHE 74 lone 8 100 - 8 - HA3 GLY 44 - HB2 PHE 74 lone 5 87 - 6 - Peak 2466 from cnoeabs.peaks (2.76, 2.76, 40.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 74 + HB2 PHE 74 OK 100 100 - 100 Peak 2467 from cnoeabs.peaks (3.13, 2.76, 40.31 ppm; 3.05 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PHE 74 + HB2 PHE 74 OK 100 100 - 100 - 1.8=100 HB2 ASP 73 + HB2 PHE 74 OK 54 100 - 54 - 2475=12, 1.8/8948=8...(17) HB3 HIS 3 - HB2 PHE 74 lone 1 57 - 1 - Peak 2468 from cnoeabs.peaks (7.15, 2.76, 40.31 ppm; 3.76 A): 1 out of 5 assignments used, quality = 1.00: * QD PHE 74 + HB2 PHE 74 OK 100 100 - 100 - 2.4=100 HZ PHE 74 - HB2 PHE 74 OK 45 100 - 45 - 5.8=27, 2477/1.8=6...(8) H ARG 25 - HB2 PHE 74 OK 17 98 - 17 - 2477/1.8=2, 7027/3.8=2...(6) QD TYR 60 - HB2 PHE 74 OK 12 76 - 16 - 7027/3.8=2, 2457/3.0=2...(7) HD2 HIS 23 - HB2 PHE 74 lone 8 97 - 8 - 2477/1.8=1, 7027/3.8=1 Peak 2471 from cnoeabs.peaks (8.62, 2.76, 40.31 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + HB2 PHE 74 OK 100 100 - 100 - 4.6=100 H VAL 78 - HB2 PHE 74 OK 24 83 - 29 - 7030/3.8=7, 2460/3.0=7...(8) Peak 2472 from cnoeabs.peaks (3.83, 3.13, 40.31 ppm; 4.69 A): 3 out of 14 assignments used, quality = 0.93: * HA GLN 71 + HB3 PHE 74 OK 81 100 - 81 - 2360=32, 2359/1.8=30...(13) HA GLN 71 + HB2 ASP 73 OK 50 99 - 51 - 2360=18, 2358/4.4=16...(8) HA3 GLY 58 + HB3 PHE 74 OK 29 97 - 30 - 4.8/8732=10, 2463/1.8=7...(6) HA3 GLY 58 - HB2 ASP 73 OK 23 94 - 24 - 4.8/8732=10, 7017/4.4=6...(7) HA ARG 65 - HB2 ASP 73 OK 13 87 - 15 - 8532/3.0=3, 7017/4.4=2...(5) HA ARG 65 - HB3 PHE 74 OK 11 90 - 12 - 7017/3.8=3, 2463/1.8=2...(4) HA3 GLY 52 - HB3 PHE 74 poor 10 83 - 12 - 2463/1.8=2, ~6661=2...(5) HB3 SER 86 - HB3 PHE 74 lone 8 100 - 7 - 2463/1.8=2, ~2463=1...(4) HB2 SER 86 - HB3 PHE 74 lone 8 99 - 7 - 2463/1.8=2, ~2463=1...(4) HA THR 55 - HB3 PHE 74 lone 6 97 - 7 - 2463/1.8=1, 7033/4.6=1 HA3 GLY 52 - HB2 ASP 73 lone 6 79 - 8 - 7017/4.4=2, 8196/8622=1 HA THR 55 - HB2 ASP 73 lone 6 95 - 6 - ~6717=1, 7017/4.4=1 HB3 SER 86 - HB2 ASP 73 lone 4 98 - 4 - 7017/4.4=1 HB2 SER 86 - HB2 ASP 73 lone 4 97 - 4 - 7017/4.4=1 Peak 2473 from cnoeabs.peaks (7.48, 3.13, 40.31 ppm; 3.48 A): 2 out of 8 assignments used, quality = 0.97: * H PHE 74 + HB3 PHE 74 OK 90 100 - 90 - 3.8=74, 7025/1.8=22...(14) H PHE 74 + HB2 ASP 73 OK 75 99 - 76 - 4.4=48, 2452/1.8=16...(14) H HIS 68 - HB3 PHE 74 OK 17 76 - 23 - 8583=6, 2464/1.8=5...(7) H HIS 68 - HB2 ASP 73 OK 17 73 - 23 - 8583=6, 2452/1.8=4...(9) H LEU 41 - HB3 PHE 74 OK 14 99 - 15 - 2464/1.8=3, 7037/4.6=3...(5) H LEU 41 - HB2 ASP 73 OK 11 97 - 12 - 2452/1.8=3, 7014/4.0=2 H GLN 83 - HB3 PHE 74 lone 3 60 - 5 - H GLN 83 - HB2 ASP 73 lone 2 57 - 4 - Peak 2474 from cnoeabs.peaks (4.03, 3.13, 40.31 ppm; 3.91 A): 2 out of 20 assignments used, quality = 1.00: * HA PHE 74 + HB3 PHE 74 OK 100 100 - 100 - 3.0=100 HA PHE 74 + HB2 ASP 73 OK 75 99 - 76 - 3.0/7022=17, 2456=15...(17) HA THR 30 - HB2 ASP 73 OK 36 98 - 37 - 2456=7, ~7667=4...(14) HA THR 30 - HB3 PHE 74 OK 36 100 - 36 - 2456=7, 2455/1.8=6...(13) HA ILE 33 - HB3 PHE 74 OK 24 100 - 24 - ~7708=4, 2465/1.8=4...(9) HA ALA 61 - HB2 ASP 73 OK 19 89 - 21 - ~8450=3, ~8436=3, 8451=2...(8) HA ALA 61 - HB3 PHE 74 OK 17 92 - 19 - 2465/1.8=2, 8451=2...(7) HD3 PRO 11 - HB3 PHE 74 OK 14 100 - 14 - 7038/4.6=2, 2465/1.8=2 HA ALA 48 - HB3 PHE 74 OK 13 96 - 14 - 3.6/7012=4, 7024/3.8=2 HA ALA 48 - HB2 ASP 73 OK 13 93 - 14 - 3.6/7012=4, 1578/4.0=3...(4) HA2 GLY 32 - HB2 ASP 73 OK 12 98 - 12 - ~2440=2, ~8722=2...(5) HA ALA 79 - HB3 PHE 74 OK 11 100 - 11 - 7038/4.6=2, 2465/1.8=2...(4) HA ILE 33 - HB2 ASP 73 OK 11 98 - 11 - ~7713=2, 7024/4.4=1...(4) HA2 GLY 32 - HB3 PHE 74 OK 10 100 - 10 - 2465/1.8=2, 991/4.4=1 HA ARG 63 - HB3 PHE 74 lone 9 100 - 9 - 2465/1.8=1 HA ARG 63 - HB2 ASP 73 lone 6 99 - 6 - HA ALA 79 - HB2 ASP 73 lone 6 98 - 6 - 8874/4.4=1, 1578/4.0=1 HD3 PRO 11 - HB2 ASP 73 lone 5 99 - 5 - 7024/4.4=1 HA3 GLY 44 - HB3 PHE 74 lone 5 87 - 6 - HA3 GLY 44 - HB2 ASP 73 lone 2 83 - 3 - Peak 2475 from cnoeabs.peaks (2.76, 3.13, 40.31 ppm; 3.12 A): 2 out of 6 assignments used, quality = 1.00: * HB2 PHE 74 + HB3 PHE 74 OK 100 100 - 100 - 1.8=100 HB2 PHE 74 + HB2 ASP 73 OK 58 99 - 59 - 2467=18, 8948/1.8=9...(17) HE3 LYS 21 - HB3 PHE 74 OK 26 100 - 26 - ~8948=3, 2455/3.0=3...(14) HB3 ASN 28 - HB3 PHE 74 OK 23 97 - 24 - 5557/2.4=3, 2455/3.0=3...(11) HE3 LYS 21 - HB2 ASP 73 OK 10 99 - 10 - 7025/4.4=2, 529/1.8=1 HB3 ASN 28 - HB2 ASP 73 lone 6 95 - 7 - 7025/4.4=2 Peak 2476 from cnoeabs.peaks (3.13, 3.13, 40.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 74 + HB3 PHE 74 OK 100 100 - 100 HB2 ASP 73 + HB2 ASP 73 OK 99 99 - 100 Peak 2477 from cnoeabs.peaks (7.15, 3.13, 40.31 ppm; 3.64 A): 2 out of 10 assignments used, quality = 1.00: * QD PHE 74 + HB3 PHE 74 OK 100 100 - 100 - 2.4=100 QD PHE 74 + HB2 ASP 73 OK 59 99 - 60 - 2.4/2467=13, 7027/4.4=10...(16) HZ PHE 74 - HB3 PHE 74 OK 44 100 - 44 - 5.8=25, 2468/1.8=9...(8) HZ PHE 74 - HB2 ASP 73 OK 23 99 - 23 - 3.8/5558=6, 7027/4.4=4...(8) QD TYR 60 - HB2 ASP 73 OK 18 73 - 25 - ~8408=4, 8738/1.8=3...(11) H ARG 25 - HB3 PHE 74 OK 17 98 - 17 - 2468/1.8=3, 7027/3.8=2...(6) QD TYR 60 - HB3 PHE 74 OK 13 76 - 17 - 2468/1.8=2, 7027/3.8=2...(6) H ARG 25 - HB2 ASP 73 lone 9 96 - 9 - 7027/4.4=2 HD2 HIS 23 - HB3 PHE 74 lone 8 97 - 8 - 2468/1.8=2 HD2 HIS 23 - HB2 ASP 73 lone 4 95 - 4 - Peak 2480 from cnoeabs.peaks (8.62, 3.13, 40.31 ppm; 4.41 A): 2 out of 4 assignments used, quality = 0.98: * H GLU 75 + HB3 PHE 74 OK 94 100 - 94 - 4.6=86, 7039/1.8=27...(9) H GLU 75 + HB2 ASP 73 OK 65 99 - 66 - 7030/4.4=23, 7040=20...(9) H VAL 78 - HB3 PHE 74 OK 23 83 - 27 - 2471/1.8=7, 7030/3.8=6...(8) H VAL 78 - HB2 ASP 73 OK 14 79 - 18 - 7030/4.4=5, 7015/4.0=3...(4) Peak 2481 from cnoeabs.peaks (8.62, 3.73, 60.58 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 75 + HA GLU 75 OK 100 100 - 100 - 3.0=100 H VAL 78 + HA GLU 75 OK 48 83 - 58 - 4.0/8785=12, 7088=9...(13) Peak 2482 from cnoeabs.peaks (3.73, 3.73, 60.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 75 + HA GLU 75 OK 100 100 - 100 Peak 2483 from cnoeabs.peaks (1.97, 3.73, 60.58 ppm; 3.23 A): 2 out of 16 assignments used, quality = 1.00: * HB2 GLU 75 + HA GLU 75 OK 100 100 - 100 - 3.0=100 HG2 GLU 75 + HA GLU 75 OK 78 99 - 79 - 4.1=48, 1.8/2486=17...(13) HB ILE 19 - HA GLU 75 OK 43 98 - 45 - 336=6, 2.1/344=5...(19) HG12 ILE 19 - HA GLU 75 OK 42 97 - 44 - 2.1/8778=7, 2492=4...(16) HG3 PRO 11 - HA GLU 75 OK 22 73 - 30 - 2.3/2489=5, 2.3/30=5...(11) HB2 LYS 21 - HA GLU 75 OK 16 98 - 17 - 443/3.6=4, 4.0/2487=3...(5) HB2 LEU 20 - HA GLU 75 OK 13 73 - 17 - 394/3.6=2, 4.4/2487=2...(4) HB2 GLU 13 - HA GLU 75 lone 6 99 - 6 - HB3 ARG 63 - HA GLU 75 lone 5 100 - 5 - HB2 ARG 63 - HA GLU 75 lone 5 99 - 5 - HG2 GLU 13 - HA GLU 75 lone 4 100 - 4 - HB3 LYS 80 - HA GLU 75 lone 4 63 - 6 - 4.0/8879=1 HB2 GLU 14 - HA GLU 75 lone 4 85 - 4 - HG3 PRO 43 - HA GLU 75 lone 3 89 - 3 - HB2 ARG 65 - HA GLU 75 lone 2 81 - 3 - HB3 HIS 4 - HA GLU 75 lone 1 100 - 1 - Peak 2484 from cnoeabs.peaks (2.11, 3.73, 60.58 ppm; 3.76 A): 2 out of 10 assignments used, quality = 1.00: * HB3 GLU 75 + HA GLU 75 OK 100 100 - 100 - 3.0=100 HB ILE 38 + HA GLU 75 OK 63 99 - 63 - 3.2/8779=17, ~7871=9...(23) HB2 LEU 41 - HA GLU 75 OK 34 100 - 34 - 3.1/7978=7, 3.1/8778=4...(15) HG2 ARG 16 - HA GLU 75 OK 25 71 - 35 - 3.0/2489=7, 2500=3...(18) HB3 MET 82 - HA GLU 75 OK 23 97 - 23 - 2509/4.1=2, 2516/4.1=2...(10) HB2 MET 27 - HA GLU 75 OK 22 93 - 24 - 2.8/2486=3, 807/3.0=3...(12) QE MET 27 - HA GLU 75 OK 20 89 - 22 - 7559=3, 3.3/2486=3...(8) HB2 MET 82 - HA GLU 75 OK 15 76 - 20 - 4.0/7159=2, 2761/3.0=2...(11) HB3 MET 59 - HA GLU 75 OK 12 63 - 19 - 3.0/2486=3, 1921/4.1=2...(7) HB3 GLU 13 - HA GLU 75 poor 7 68 - 10 - Peak 2485 from cnoeabs.peaks (1.96, 3.73, 60.58 ppm; 3.19 A): 2 out of 17 assignments used, quality = 1.00: HB2 GLU 75 + HA GLU 75 OK 99 99 - 100 - 3.0=100 * HG2 GLU 75 + HA GLU 75 OK 78 100 - 78 - 4.1=47, 1.8/2486=17...(13) HB ILE 19 - HA GLU 75 OK 38 89 - 43 - 2.1/344=5, 3.2/8778=5...(17) HG12 ILE 19 - HA GLU 75 OK 36 87 - 42 - 2.1/8778=6, 2492=4...(16) HG3 PRO 11 - HA GLU 75 OK 27 90 - 30 - 2.3/2489=5, 2.3/30=4...(11) HB2 LYS 21 - HA GLU 75 OK 14 89 - 16 - 443/3.6=3, 4.0/2487=3...(5) HB2 GLU 13 - HA GLU 75 lone 6 92 - 6 - QE MET 59 - HA GLU 75 lone 6 63 - 9 - 3.4/2486=2 HB3 LYS 80 - HA GLU 75 lone 5 83 - 6 - 4.0/8879=1 HG2 GLU 13 - HA GLU 75 lone 4 100 - 4 - HB3 ARG 63 - HA GLU 75 lone 4 95 - 4 - HB2 ARG 63 - HA GLU 75 lone 4 93 - 4 - HG3 PRO 43 - HA GLU 75 lone 3 98 - 3 - HB VAL 69 - HA GLU 75 lone 3 78 - 4 - HB2 ARG 65 - HA GLU 75 lone 3 95 - 3 - HB2 GLU 14 - HA GLU 75 lone 3 65 - 4 - HB3 HIS 4 - HA GLU 75 lone 1 96 - 1 - Peak 2486 from cnoeabs.peaks (2.57, 3.73, 60.58 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.96: * HG3 GLU 75 + HA GLU 75 OK 96 100 - 96 - 4.1=87, 7048/3.0=26...(12) HG3 MET 59 - HA GLU 75 OK 16 76 - 22 - 2504/3.0=3, 7048/3.0=3...(6) HG3 MET 27 - HA GLU 75 OK 15 57 - 26 - 7061/3.6=4, 7048/3.0=3...(10) HB3 ASN 34 - HA GLU 75 OK 11 87 - 12 - 7048/3.0=3, 2504/3.0=2...(5) Peak 2487 from cnoeabs.peaks (8.71, 3.73, 60.58 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: * H MET 76 + HA GLU 75 OK 100 100 - 100 - 3.6=100 H LYS 21 - HA GLU 75 OK 37 90 - 41 - 7049/3.0=8, 7057=4...(14) H ARG 16 - HA GLU 75 OK 35 76 - 46 - 4.1/2489=7, ~2404=6...(16) H GLY 32 - HA GLU 75 OK 16 98 - 16 - 7049/3.0=3, 4.6/8769=3...(5) Peak 2488 from cnoeabs.peaks (8.60, 3.73, 60.58 ppm; 3.81 A): 2 out of 2 assignments used, quality = 0.93: H GLU 75 + HA GLU 75 OK 83 83 - 100 - 3.0=100 * H VAL 78 + HA GLU 75 OK 60 100 - 60 - 4.0/8785=13, 7088=12...(13) Peak 2489 from cnoeabs.peaks (2.23, 3.73, 60.58 ppm; 3.70 A): 5 out of 9 assignments used, quality = 0.90: * HB VAL 78 + HA GLU 75 OK 62 100 - 62 - 2.1/8785=19, 2.1/8838=10...(16) HB2 ARG 16 + HA GLU 75 OK 43 100 - 44 - 8784/4.1=5, ~2404=4...(19) HB2 PRO 11 + HA GLU 75 OK 34 85 - 40 - 2.3/70=5, 3.0/30=5...(16) HG2 GLN 71 + HA GLU 75 OK 18 100 - 19 - 8784/4.1=4, 2592=2...(6) HB VAL 50 + HA GLU 75 OK 11 99 - 11 - 7901/8779=1, 2607/8785=1 HB2 GLU 40 - HA GLU 75 lone 4 71 - 6 - 4.6/6536=2 HG2 GLU 40 - HA GLU 75 lone 4 71 - 5 - 4.9/6536=2 HG2 GLU 56 - HA GLU 75 lone 2 73 - 3 - HG2 GLU 72 - HA GLU 75 lone 2 87 - 3 - Peak 2490 from cnoeabs.peaks (3.94, 1.97, 28.82 ppm; 3.72 A): 5 out of 18 assignments used, quality = 0.94: HA ARG 16 + HG12 ILE 19 OK 57 91 - 63 - 193/4.8=10, 7394/2.1=9...(24) HA ARG 16 + HB2 GLU 75 OK 51 97 - 53 - 8715/3.0=7, 2404/4.0=7...(22) HA LEU 17 + HG12 ILE 19 OK 38 93 - 41 - 7394/2.1=5, 334/3.0=5...(15) HA LEU 17 + HB2 GLU 14 OK 35 80 - 43 - ~143=6, ~142=5, ~141=5...(17) HA LEU 17 + HB2 GLU 75 OK 25 99 - 25 - 7350/4.1=3, 8771/3.0=3...(9) ! HA GLU 72 - HB2 GLU 75 OK 21 100 - 21 - 2404/4.0=6, 8715/3.0=4...(6) HA LYS 37 - HB2 GLU 75 OK 18 100 - 18 - 7034/4.0=3, 2498/1.8=3...(5) HA LYS 37 - HG12 ILE 19 OK 18 95 - 18 - 7394/2.1=4, 334/3.0=3...(6) HA GLU 72 - HG12 ILE 19 OK 17 96 - 18 - 193/4.8=4, 7394/2.1=3...(6) HA GLU 49 - HB2 GLU 75 OK 14 95 - 15 - 8772/3.0=3, 7034/4.0=2...(6) HA ARG 16 - HB2 GLU 14 OK 14 79 - 18 - ~6085=4, 4.9/7275=3...(7) HA CYS 54 - HG12 ILE 19 OK 14 86 - 16 - 8264/1.8=4, ~6703=2...(6) HA CYS 54 - HB2 GLU 75 OK 12 93 - 13 - 8263/1.8=3, 7034/4.0=2...(4) HA GLU 49 - HG12 ILE 19 OK 10 87 - 12 - 7394/2.1=2, 6140/4.8=2...(5) HA LYS 37 - HB2 GLU 14 lone 3 83 - 4 - HA GLU 72 - HB2 GLU 14 lone 2 84 - 2 - HA GLU 49 - HB2 GLU 14 lone 2 75 - 3 - HA CYS 54 - HB2 GLU 14 lone 2 73 - 2 - Peak 2491 from cnoeabs.peaks (8.62, 1.97, 28.82 ppm; 4.21 A): 1 out of 6 assignments used, quality = 1.00: * H GLU 75 + HB2 GLU 75 OK 100 100 - 100 - 4.0=100 H GLU 75 - HG12 ILE 19 OK 45 96 - 47 - 8776/2.1=6, 7045=5...(17) H VAL 78 - HB2 GLU 75 OK 38 83 - 46 - 2481/3.0=11, 7089/4.1=10...(8) H VAL 78 - HG12 ILE 19 OK 16 75 - 21 - 8830/1.8=6, 7096/2.1=4...(6) H GLU 75 - HB2 GLU 14 lone 4 84 - 5 - 4.6/2497=1 H VAL 78 - HB2 GLU 14 lone 1 63 - 2 - Peak 2492 from cnoeabs.peaks (3.73, 1.97, 28.82 ppm; 3.44 A): 3 out of 24 assignments used, quality = 1.00: * HA GLU 75 + HB2 GLU 75 OK 100 100 - 100 - 3.0=100 HA ILE 19 + HG12 ILE 19 OK 80 90 - 88 - 4.0=61, 329/1.8=12...(21) HA GLU 75 + HG12 ILE 19 OK 46 96 - 49 - 8778/2.1=8, 2483=6...(19) HA ILE 19 - HB2 GLU 75 OK 40 97 - 42 - 2507/3.0=5, 3.0/351=4...(18) HD2 PRO 11 - HB2 GLU 75 OK 34 97 - 35 - 2507/3.0=4, 2500/1.8=3...(16) HA LEU 35 - HG12 ILE 19 OK 14 59 - 25 - 344/3.1=3, 336/3.0=3...(13) HA VAL 81 - HB2 GLU 75 OK 13 99 - 13 - 2507/3.0=2, 7044/4.0=1...(5) HA ILE 19 - HB2 GLU 14 OK 12 77 - 16 - 3.0/351=3, 328=2...(5) HA ALA 39 - HB2 GLU 75 OK 12 73 - 16 - ~6509=2, 2500/1.8=1...(8) HA VAL 81 - HG12 ILE 19 OK 11 93 - 12 - 344/3.1=2, 336/3.0=2...(6) HD2 PRO 11 - HG12 ILE 19 OK 11 90 - 12 - ~8566=2, ~7404=2...(4) HA LEU 35 - HB2 GLU 75 poor 9 65 - 14 - 1074/1.8=3, 2514/3.0=1...(5) HA ARG 36 - HG12 ILE 19 lone 7 77 - 9 - 344/3.1=2, 336/3.0=1, 368/2.1=1 HA2 GLY 58 - HB2 GLU 75 lone 6 71 - 8 - ~8367=2, 8365/1.8=1 HA ARG 36 - HB2 GLU 75 lone 6 85 - 7 - HA GLU 75 - HB2 GLU 14 lone 4 84 - 5 - HA ALA 39 - HG12 ILE 19 lone 4 66 - 6 - ~6512=1 HA ALA 39 - HB2 GLU 14 lone 4 55 - 7 - 1334/4.7=1 HA ARG 36 - HB2 GLU 14 lone 2 65 - 3 - HA LEU 35 - HB2 GLU 14 lone 2 48 - 4 - HA VAL 81 - HB2 GLU 14 lone 1 81 - 2 - HA2 GLY 58 - HG12 ILE 19 lone 1 64 - 2 - HD2 PRO 11 - HB2 GLU 14 lone 1 77 - 1 - HA2 GLY 58 - HB2 GLU 14 lone 1 53 - 1 - Peak 2493 from cnoeabs.peaks (1.97, 1.97, 28.82 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + HB2 GLU 75 OK 100 100 - 100 HG12 ILE 19 + HG12 ILE 19 OK 91 91 - 100 HB2 GLU 14 + HB2 GLU 14 OK 65 65 - 100 Peak 2494 from cnoeabs.peaks (2.11, 1.97, 28.82 ppm; 2.99 A): 1 out of 30 assignments used, quality = 1.00: * HB3 GLU 75 + HB2 GLU 75 OK 100 100 - 100 - 1.8=100 HB ILE 38 - HB2 GLU 75 OK 41 99 - 42 - ~8781=5, ~8783=4...(19) HB3 GLU 75 - HG12 ILE 19 OK 38 96 - 40 - 2501=4, 3.0/2496=4...(24) HB ILE 38 - HG12 ILE 19 OK 35 94 - 37 - ~7890=4, ~7898=3...(18) HG2 ARG 16 - HG12 ILE 19 OK 25 64 - 39 - 1.8/356=3, 2501=3...(23) HB2 LEU 41 - HB2 GLU 75 OK 22 100 - 22 - 2484/3.0=2, 2509/3.0=2...(14) HB3 MET 82 - HB2 GLU 75 OK 19 97 - 19 - 2769/1.8=2, ~9007=2...(9) HG2 ARG 16 - HB2 GLU 75 OK 18 71 - 26 - 2504/3.0=2, 4.0/2490=2...(15) HB2 MET 27 - HB2 GLU 75 OK 16 93 - 17 - 807/1.8=2, ~815=1...(7) HB2 MET 82 - HB2 GLU 75 OK 13 76 - 17 - ~9007=2, ~9008=2...(8) QE MET 27 - HB2 GLU 75 OK 12 89 - 14 - 835/1.8=3, 7559/3.0=2...(5) HB3 GLU 13 - HB2 GLU 14 poor 10 50 - 20 - 6057/4.0=4, ~7264=3...(10) HB2 LEU 41 - HG12 ILE 19 lone 9 96 - 10 - 1395/2.1=1, ~9058=1 HB3 MET 59 - HB2 GLU 75 poor 9 63 - 14 - 3.0/2496=2, 1921/3.0=2...(4) HB3 GLU 13 - HB2 GLU 75 lone 6 68 - 8 - HB ILE 38 - HB2 GLU 14 lone 4 82 - 4 - 1301/4.7=1 HB3 GLU 75 - HB2 GLU 14 lone 3 84 - 4 - HB2 MET 27 - HG12 ILE 19 lone 3 86 - 3 - QE MET 27 - HG12 ILE 19 lone 2 81 - 3 - HB3 GLU 13 - HG12 ILE 19 lone 2 61 - 3 - HB3 MET 59 - HB2 GLU 14 lone 2 46 - 4 - HG2 ARG 16 - HB2 GLU 14 lone 2 53 - 3 - HB3 MET 82 - HG12 ILE 19 lone 1 91 - 1 - HB3 MET 59 - HG12 ILE 19 lone 1 56 - 2 - HB2 LEU 41 - HB2 GLU 14 lone 1 84 - 1 - QE MET 27 - HB2 GLU 14 lone 1 69 - 1 - HB2 MET 82 - HG12 ILE 19 lone 1 68 - 1 - HB2 MET 27 - HB2 GLU 14 lone 1 73 - 1 - HB2 MET 82 - HB2 GLU 14 lone 1 57 - 2 - HB3 MET 82 - HB2 GLU 14 lone 1 79 - 1 - Peak 2495 from cnoeabs.peaks (1.96, 1.97, 28.82 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB2 GLU 75 + HB2 GLU 75 OK 99 99 - 100 HG12 ILE 19 + HG12 ILE 19 OK 79 79 - 100 HB2 GLU 14 + HB2 GLU 14 OK 48 48 - 100 Reference assignment not found: HG2 GLU 75 - HB2 GLU 75 Peak 2496 from cnoeabs.peaks (2.57, 1.97, 28.82 ppm; 3.82 A): 2 out of 12 assignments used, quality = 1.00: * HG3 GLU 75 + HB2 GLU 75 OK 100 100 - 100 - 3.0=100 HG3 GLU 75 + HG12 ILE 19 OK 45 96 - 48 - 8782/2.1=7, ~8786=7...(22) HG3 MET 59 - HB2 GLU 75 OK 21 76 - 27 - 2504/1.8=4, 2511/3.0=4...(8) HG3 MET 27 - HB2 GLU 75 OK 17 57 - 29 - 2504/1.8=3, 7061/4.1=3...(12) HB3 ASN 34 - HB2 GLU 75 OK 11 87 - 13 - 2486/3.0=2, 2504/1.8=2...(6) HG3 GLU 75 - HB2 GLU 14 lone 4 84 - 4 - HG3 MET 59 - HB2 GLU 14 lone 4 57 - 6 - ~1915=1 HG3 MET 27 - HG12 ILE 19 lone 3 51 - 5 - HG3 MET 59 - HG12 ILE 19 lone 3 68 - 4 - HB3 ASN 34 - HG12 ILE 19 lone 1 79 - 2 - HG3 MET 27 - HB2 GLU 14 lone 1 42 - 2 - HB3 ASN 34 - HB2 GLU 14 lone 1 67 - 1 - Peak 2497 from cnoeabs.peaks (8.71, 1.97, 28.82 ppm; 4.33 A): 1 out of 12 assignments used, quality = 1.00: * H MET 76 + HB2 GLU 75 OK 100 100 - 100 - 4.1=100 H ARG 16 - HB2 GLU 75 OK 40 76 - 52 - 2505/1.8=6, 2487/3.0=6...(20) H LYS 21 - HG12 ILE 19 OK 38 83 - 47 - 6176/4.8=9, 4.6/6160=5...(15) H ARG 16 - HG12 ILE 19 OK 36 68 - 53 - 3.0/2490=6, ~7394=6...(20) H LYS 21 - HB2 GLU 75 OK 35 90 - 39 - 7049/4.0=6, 2487/3.0=6...(13) H MET 76 - HG12 ILE 19 OK 35 96 - 36 - 6176/4.8=6, 4.6/2491=5...(10) H ARG 16 - HB2 GLU 14 OK 26 57 - 47 - 6079/4.7=17, 6066/4.0=12...(9) H MET 76 - HB2 GLU 14 OK 18 84 - 22 - 7065/3.0=4, 7065/3.0=4...(7) H LYS 21 - HB2 GLU 14 OK 16 70 - 23 - 6179/3.0=3, 3.6/377=2...(10) H GLY 32 - HB2 GLU 75 OK 12 98 - 12 - 2487/3.0=3, 7049/4.0=3...(4) H GLY 32 - HG12 ILE 19 lone 7 92 - 8 - 6152/4.8=2 H GLY 32 - HB2 GLU 14 lone 2 80 - 2 - Peak 2498 from cnoeabs.peaks (3.94, 2.11, 28.82 ppm; 3.97 A): 5 out of 12 assignments used, quality = 0.92: HA ARG 16 + HG2 ARG 16 OK 58 58 - 99 - 4.0=99, 3.6/6107=8...(6) HA ARG 16 + HB3 GLU 75 OK 54 97 - 56 - 8715/3.0=9, 2404/4.0=8...(19) HA LEU 17 + HG2 ARG 16 OK 31 60 - 52 - 3.0/6107=10, ~6108=9...(15) HA LEU 17 + HB3 GLU 75 OK 25 99 - 25 - 7350/4.1=4, 8771/3.0=4...(8) * HA GLU 72 + HB3 GLU 75 OK 24 100 - 24 - 2404/4.0=7, 8715/3.0=5...(6) HA LYS 37 - HB3 GLU 75 OK 24 100 - 24 - 7034/4.0=4, 3.6/6495=3...(7) HA GLU 49 - HB3 GLU 75 OK 16 95 - 17 - 8772/3.0=3, 8771/3.0=3...(7) HA CYS 54 - HB3 GLU 75 OK 16 93 - 17 - 8263=3, 7034/4.0=3...(7) HA GLU 72 - HG2 ARG 16 OK 15 63 - 24 - 207/3.0=4, 184/5.0=3...(11) HA GLU 49 - HG2 ARG 16 OK 15 55 - 27 - 8121/3.0=4, 8123/1.8=4...(11) HA LYS 37 - HG2 ARG 16 poor 8 62 - 13 - 207/3.0=2, 1192/3.0=2...(5) HA CYS 54 - HG2 ARG 16 poor 6 54 - 11 - 8255/3.9=3, ~6702=1, 207/3.0=1 Peak 2499 from cnoeabs.peaks (8.62, 2.11, 28.82 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 75 + HB3 GLU 75 OK 100 100 - 100 - 4.0=100 H VAL 78 - HB3 GLU 75 OK 38 83 - 46 - 2481/3.0=12, 7089/4.1=10...(6) H GLU 75 - HG2 ARG 16 OK 18 63 - 29 - 2404/4.0=9, ~2489=4...(9) H VAL 78 - HG2 ARG 16 OK 13 46 - 28 - 8830/1.8=6, 2404/4.0=5...(7) Peak 2500 from cnoeabs.peaks (3.73, 2.11, 28.82 ppm; 4.15 A): 2 out of 16 assignments used, quality = 1.00: * HA GLU 75 + HB3 GLU 75 OK 100 100 - 100 - 3.0=100 HA ILE 19 + HB3 GLU 75 OK 50 97 - 52 - 2507/3.0=6, 2514/3.0=6...(21) HD2 PRO 11 - HB3 GLU 75 OK 41 97 - 43 - 2507/3.0=5, 2514/3.0=4...(19) HA GLU 75 - HG2 ARG 16 OK 26 63 - 41 - 2489/3.0=8, 2484=4...(21) HA ILE 19 - HG2 ARG 16 OK 20 57 - 35 - ~7299=5, ~7387=4...(13) HA VAL 81 - HB3 GLU 75 OK 20 99 - 20 - 7044/4.0=2, 2507/3.0=2...(8) HA ALA 39 - HB3 GLU 75 OK 19 73 - 25 - 2.9/6509=4, 7933=2...(13) HA ALA 39 - HG2 ARG 16 OK 17 39 - 44 - 7918/3.9=6, 1336/3.0=6...(14) HA LEU 35 - HB3 GLU 75 OK 15 65 - 23 - 1074=4, 3.8/7789=4...(9) HA2 GLY 58 - HB3 GLU 75 OK 11 71 - 15 - 1.8/8367=3, 3.0/8360=2...(5) HA VAL 81 - HG2 ARG 16 poor 9 61 - 14 - ~8902=2, ~8898=2...(6) HD2 PRO 11 - HG2 ARG 16 poor 9 57 - 15 - ~8566=3, 18/3.0=1 HA ARG 36 - HB3 GLU 75 poor 9 85 - 10 - 7044/4.0=1 HA ARG 36 - HG2 ARG 16 lone 3 47 - 6 - 1125/3.0=2 HA2 GLY 58 - HG2 ARG 16 lone 1 37 - 4 - 1887/3.9=1, 3.6/6778=1 HA LEU 35 - HG2 ARG 16 lone 1 34 - 4 - Peak 2501 from cnoeabs.peaks (1.97, 2.11, 28.82 ppm; 2.95 A): 2 out of 32 assignments used, quality = 1.00: * HB2 GLU 75 + HB3 GLU 75 OK 100 100 - 100 - 1.8=100 HG2 GLU 75 + HB3 GLU 75 OK 98 99 - 99 - 3.0=98, 8774/4.0=8...(9) HG12 ILE 19 - HB3 GLU 75 OK 37 97 - 38 - 2494=5, 2496/3.0=4...(21) HB ILE 19 - HB3 GLU 75 OK 36 98 - 37 - 336/3.0=3, 3.0/8780=3...(18) HG12 ILE 19 - HG2 ARG 16 OK 22 58 - 38 - 356/1.8=3, 2494=3...(21) HB ILE 19 - HG2 ARG 16 OK 22 59 - 37 - 334/4.0=4, 7388/3.0=3...(15) HB2 GLU 75 - HG2 ARG 16 OK 16 63 - 26 - 2494=2, 3.0/2504=2...(15) HG3 PRO 11 - HB3 GLU 75 OK 15 73 - 21 - 70/3.0=2, 2.3/2500=2...(15) HG2 GLU 75 - HG2 ARG 16 OK 13 60 - 22 - 8771/4.0=3, ~8784=2...(6) HB2 GLU 13 - HG2 ARG 16 OK 13 61 - 22 - 3.0/8962=3, ~104=3...(12) HB2 LYS 21 - HB3 GLU 75 OK 11 98 - 11 - 443/4.1=3, 4.0/2505=1, ~457=1 HB2 LEU 20 - HB3 GLU 75 poor 10 73 - 13 - 3.1/7421=2, 394/4.1=2 HB2 GLU 13 - HB3 GLU 75 lone 7 99 - 7 - HG2 GLU 13 - HG2 ARG 16 poor 7 62 - 11 - 7261/3.0=3, 4.1/8962=2...(4) HG2 GLU 13 - HB3 GLU 75 lone 5 100 - 5 - HB2 LEU 20 - HG2 ARG 16 lone 4 39 - 9 - ~7300=2, 386/4.0=1, ~7422=1 HB3 ARG 63 - HB3 GLU 75 lone 3 100 - 3 - HB2 ARG 63 - HB3 GLU 75 lone 3 99 - 3 - HB2 GLU 14 - HB3 GLU 75 lone 3 85 - 4 - HG3 PRO 11 - HG2 ARG 16 lone 3 39 - 7 - ~8566=2 HG3 PRO 43 - HB3 GLU 75 lone 2 89 - 2 - HB3 LYS 80 - HG2 ARG 16 lone 2 33 - 7 - HB3 LYS 80 - HB3 GLU 75 lone 2 63 - 2 - HB2 GLU 14 - HG2 ARG 16 lone 1 47 - 3 - HB2 ARG 65 - HB3 GLU 75 lone 1 81 - 2 - HB3 ARG 63 - HG2 ARG 16 lone 1 62 - 1 - HB2 ARG 63 - HG2 ARG 16 lone 1 61 - 1 - HB2 LYS 21 - HG2 ARG 16 lone 1 59 - 1 - HG3 PRO 43 - HG2 ARG 16 lone 1 50 - 1 - HB3 HIS 4 - HB3 GLU 75 lone 1 100 - 1 - HB3 HIS 4 - HG2 ARG 16 lone 0 62 - 0 - HB2 ARG 65 - HG2 ARG 16 lone 0 44 - 1 - Peak 2502 from cnoeabs.peaks (2.11, 2.11, 28.82 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 HG2 ARG 16 - HG2 ARG 16 OK 37 37 - 100 Peak 2503 from cnoeabs.peaks (1.96, 2.11, 28.82 ppm; 2.99 A): 2 out of 34 assignments used, quality = 1.00: * HG2 GLU 75 + HB3 GLU 75 OK 100 100 - 100 - 3.0=100 HB2 GLU 75 + HB3 GLU 75 OK 99 99 - 100 - 1.8=100 HG12 ILE 19 - HB3 GLU 75 OK 33 87 - 39 - 2494=5, 1.8/8780=4...(23) HB ILE 19 - HB3 GLU 75 OK 33 89 - 37 - 336/3.0=3, 3.0/8780=3...(19) HG3 PRO 11 - HB3 GLU 75 OK 20 90 - 22 - 70/3.0=2, 2.3/2500=2...(15) HG12 ILE 19 - HG2 ARG 16 OK 19 49 - 39 - 2494=3, 356/1.8=3...(22) HB ILE 19 - HG2 ARG 16 OK 18 50 - 37 - 334/4.0=4, 7388/3.0=3...(16) HB2 GLU 75 - HG2 ARG 16 OK 16 60 - 26 - 2494=2, 3.0/2504=2...(15) HG2 GLU 75 - HG2 ARG 16 OK 14 63 - 23 - 8771/4.0=3, ~8784=3...(7) HB2 GLU 13 - HG2 ARG 16 OK 11 53 - 22 - 3.0/8962=3, ~104=3...(12) HB2 LYS 21 - HB3 GLU 75 poor 10 89 - 11 - 443/4.1=3, 4.0/2505=1, ~457=1 HG2 GLU 13 - HG2 ARG 16 poor 7 62 - 11 - 7261/3.0=3, 4.1/8962=2...(4) HB2 GLU 13 - HB3 GLU 75 lone 7 92 - 7 - HG2 GLU 13 - HB3 GLU 75 lone 5 100 - 5 - QE MET 59 - HB3 GLU 75 lone 5 63 - 8 - 3.4/2504=2, 1945/3.0=1 HG3 PRO 11 - HG2 ARG 16 lone 4 51 - 8 - ~8566=2 HB3 ARG 63 - HB3 GLU 75 lone 3 95 - 3 - HB VAL 69 - HB3 GLU 75 lone 3 78 - 4 - 2.1/8608=1 HB2 ARG 63 - HB3 GLU 75 lone 3 93 - 3 - HB3 LYS 80 - HG2 ARG 16 lone 3 46 - 7 - QE MET 59 - HG2 ARG 16 lone 3 33 - 9 - 8378/1.8=3, ~8380=2 HG3 PRO 43 - HB3 GLU 75 lone 3 98 - 3 - HB2 GLU 14 - HB3 GLU 75 lone 2 65 - 4 - HB3 LYS 80 - HB3 GLU 75 lone 2 83 - 3 - HB2 ARG 65 - HB3 GLU 75 lone 2 95 - 2 - HG3 PRO 43 - HG2 ARG 16 lone 1 59 - 2 - HB2 GLU 14 - HG2 ARG 16 lone 1 34 - 3 - HB3 ARG 63 - HG2 ARG 16 lone 1 55 - 1 - HB2 ARG 63 - HG2 ARG 16 lone 1 54 - 1 - HB VAL 69 - HG2 ARG 16 lone 1 42 - 1 - HB2 LYS 21 - HG2 ARG 16 lone 1 50 - 1 - HB3 HIS 4 - HB3 GLU 75 lone 1 96 - 1 - HB2 ARG 65 - HG2 ARG 16 lone 0 55 - 1 - HB3 HIS 4 - HG2 ARG 16 lone 0 56 - 0 - Peak 2504 from cnoeabs.peaks (2.57, 2.11, 28.82 ppm; 4.12 A): 1 out of 8 assignments used, quality = 1.00: * HG3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 - 3.0=100 HG3 GLU 75 - HG2 ARG 16 OK 28 63 - 44 - 8784/3.0=8, 8715/4.0=7...(21) HG3 MET 59 - HB3 GLU 75 OK 23 76 - 30 - 2496/1.8=4, 2511/3.0=4...(10) HG3 MET 27 - HB3 GLU 75 OK 20 57 - 34 - 7061/4.1=4, 2486/3.0=3...(16) HB3 ASN 34 - HB3 GLU 75 OK 13 87 - 15 - 2486/3.0=3, 2496/1.8=2...(6) HG3 MET 59 - HG2 ARG 16 OK 12 41 - 29 - 8380/1.8=6, ~8378=4...(14) HB3 ASN 34 - HG2 ARG 16 lone 4 49 - 9 - 1060/3.0=1, ~248=1 HG3 MET 27 - HG2 ARG 16 poor 4 29 - 14 - 3.3/835=2, 8715/4.0=1, 2.8/811=1 Peak 2505 from cnoeabs.peaks (8.71, 2.11, 28.82 ppm; 4.33 A): 1 out of 8 assignments used, quality = 1.00: * H MET 76 + HB3 GLU 75 OK 100 100 - 100 - 4.1=100 H ARG 16 - HB3 GLU 75 OK 39 76 - 52 - 3.0/2498=6, 2487/3.0=6...(19) H ARG 16 - HG2 ARG 16 OK 33 41 - 80 - 5.0=65, 6091/3.0=12...(6) H LYS 21 - HB3 GLU 75 OK 30 90 - 33 - 7049/4.0=6, 2487/3.0=6...(9) H MET 76 - HG2 ARG 16 OK 18 63 - 29 - 7052/4.0=5, 206/3.0=3...(12) H GLY 32 - HB3 GLU 75 lone 10 98 - 10 - 2487/3.0=3, 7049/4.0=3...(4) H LYS 21 - HG2 ARG 16 lone 3 51 - 6 - 7052/4.0=2 H GLY 32 - HG2 ARG 16 lone 1 59 - 2 - Peak 2507 from cnoeabs.peaks (3.73, 1.96, 37.45 ppm; 3.78 A): 2 out of 8 assignments used, quality = 0.96: * HA GLU 75 + HG2 GLU 75 OK 94 100 - 94 - 4.1=78, 2486/1.8=24...(14) HA ILE 19 + HG2 GLU 75 OK 40 97 - 42 - 2514/1.8=6, 4.1/8786=6...(20) HD2 PRO 11 - HG2 GLU 75 OK 32 97 - 33 - 2514/1.8=5, 21=4...(15) HA VAL 81 - HG2 GLU 75 OK 13 99 - 13 - 2514/1.8=2, 2500/3.0=1...(5) HA LEU 35 - HG2 GLU 75 poor 10 65 - 15 - 1074/3.0=2, 7905/8781=2...(4) HA ALA 39 - HG2 GLU 75 poor 10 73 - 13 - 2514/1.8=2, 7933/3.0=2...(4) HA ARG 36 - HG2 GLU 75 lone 6 85 - 7 - HA2 GLY 58 - HG2 GLU 75 lone 6 71 - 8 - ~8367=1, 8365/3.0=1, 2514/1.8=1 Peak 2508 from cnoeabs.peaks (1.97, 1.96, 37.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HG2 GLU 75 + HG2 GLU 75 OK 99 99 - 100 Reference assignment not found: HB2 GLU 75 - HG2 GLU 75 Peak 2509 from cnoeabs.peaks (2.11, 1.96, 37.45 ppm; 3.48 A): 2 out of 10 assignments used, quality = 1.00: * HB3 GLU 75 + HG2 GLU 75 OK 100 100 - 100 - 3.0=100 HB ILE 38 + HG2 GLU 75 OK 50 99 - 51 - 3.2/8781=18, ~8783=10...(16) HB2 LEU 41 - HG2 GLU 75 OK 27 100 - 27 - 3.1/8786=6, ~7976=3...(9) HB3 MET 82 - HG2 GLU 75 OK 26 97 - 26 - 2.9/9007=5, ~9008=4...(8) HG2 ARG 16 - HG2 GLU 75 OK 21 71 - 31 - 4.0/8771=5, ~8784=4...(14) HB2 MET 27 - HG2 GLU 75 OK 18 93 - 19 - 2.8/2511=2, 807/3.0=2...(6) HB2 MET 82 - HG2 GLU 75 OK 18 76 - 23 - 2.9/9007=5, ~9008=4...(7) QE MET 27 - HG2 GLU 75 OK 14 89 - 16 - 835/3.0=2, 3.3/2511=2...(5) HB3 MET 59 - HG2 GLU 75 OK 13 63 - 20 - 3.0/2511=3, 1921/1.8=3...(5) HB3 GLU 13 - HG2 GLU 75 poor 7 68 - 10 - Peak 2510 from cnoeabs.peaks (1.96, 1.96, 37.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 75 + HG2 GLU 75 OK 100 100 - 100 Peak 2511 from cnoeabs.peaks (2.57, 1.96, 37.45 ppm; 3.01 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 75 + HG2 GLU 75 OK 100 100 - 100 - 1.8=100 HG3 MET 59 - HG2 GLU 75 OK 12 76 - 16 - 2504/3.0=2, 2496/3.0=2...(6) HG3 MET 27 - HG2 GLU 75 poor 9 57 - 16 - 2504/3.0=2, 2496/3.0=1...(5) HB3 ASN 34 - HG2 GLU 75 lone 7 87 - 8 - ~1054=1, 2504/3.0=1 Peak 2513 from cnoeabs.peaks (8.62, 2.57, 37.45 ppm; 3.88 A): 2 out of 2 assignments used, quality = 0.89: * H GLU 75 + HG3 GLU 75 OK 84 100 - 84 - 5.0=47, 8774/1.8=25...(11) H VAL 78 + HG3 GLU 75 OK 33 83 - 39 - 8774/1.8=10, 2481/4.1=7...(7) Peak 2514 from cnoeabs.peaks (3.73, 2.57, 37.45 ppm; 3.97 A): 1 out of 8 assignments used, quality = 0.97: * HA GLU 75 + HG3 GLU 75 OK 97 100 - 97 - 4.1=90, 3.0/7048=27...(12) HA ILE 19 - HG3 GLU 75 OK 39 97 - 41 - 2507/1.8=8, 4.1/8782=5...(17) HD2 PRO 11 - HG3 GLU 75 OK 28 97 - 29 - 2507/1.8=6, 3.0/8784=4...(9) HA VAL 81 - HG3 GLU 75 OK 13 99 - 13 - 2507/1.8=3, 2500/3.0=2...(5) HA LEU 35 - HG3 GLU 75 OK 11 65 - 17 - 3.8/8783=3, 3.0/6430=3...(5) HA ALA 39 - HG3 GLU 75 poor 10 73 - 13 - 2507/1.8=2, 7933/3.0=2...(4) HA2 GLY 58 - HG3 GLU 75 poor 7 71 - 10 - 3.6/6780=3, ~8367=2...(4) HA ARG 36 - HG3 GLU 75 lone 6 85 - 7 - 2507/1.8=1 Peak 2515 from cnoeabs.peaks (1.97, 2.57, 37.45 ppm; 2.97 A): 2 out of 16 assignments used, quality = 1.00: * HB2 GLU 75 + HG3 GLU 75 OK 100 100 - 100 - 3.0=100 HG2 GLU 75 + HG3 GLU 75 OK 99 99 - 100 - 1.8=100 HB ILE 19 - HG3 GLU 75 OK 30 98 - 31 - 3.0/2496=4, 3.2/8782=3...(11) HG12 ILE 19 - HG3 GLU 75 OK 30 97 - 31 - 2496=5, 2.1/8782=4...(11) HG3 PRO 11 - HG3 GLU 75 OK 12 73 - 17 - 2.3/2514=2, 2.3/8784=2...(8) HB2 LYS 21 - HG3 GLU 75 lone 8 98 - 9 - 443/5.0=2, 4.0/7061=2 HB2 LEU 20 - HG3 GLU 75 lone 6 73 - 9 - 4.4/7061=2, 394/5.0=1 HB2 GLU 13 - HG3 GLU 75 lone 5 99 - 5 - HG2 GLU 13 - HG3 GLU 75 lone 3 100 - 3 - HG3 PRO 43 - HG3 GLU 75 lone 2 89 - 3 - HB3 ARG 63 - HG3 GLU 75 lone 2 100 - 2 - HB2 ARG 63 - HG3 GLU 75 lone 2 99 - 2 - HB2 GLU 14 - HG3 GLU 75 lone 2 85 - 3 - HB3 LYS 80 - HG3 GLU 75 lone 1 63 - 2 - HB2 ARG 65 - HG3 GLU 75 lone 1 81 - 1 - HB3 HIS 4 - HG3 GLU 75 lone 1 100 - 0 - Peak 2516 from cnoeabs.peaks (2.11, 2.57, 37.45 ppm; 3.75 A): 2 out of 10 assignments used, quality = 1.00: * HB3 GLU 75 + HG3 GLU 75 OK 100 100 - 100 - 3.0=100 HB ILE 38 + HG3 GLU 75 OK 53 99 - 53 - 3.2/8783=18, ~8781=13...(15) HB2 LEU 41 - HG3 GLU 75 OK 32 100 - 32 - 3.1/7976=6, ~8786=4...(12) HB3 MET 82 - HG3 GLU 75 OK 29 97 - 29 - 2.9/9008=6, ~9007=4...(12) HG2 ARG 16 - HG3 GLU 75 OK 27 71 - 39 - 3.0/8784=7, 4.0/8715=6...(19) HB2 MET 27 - HG3 GLU 75 OK 22 93 - 24 - 807/3.0=3, 2509/1.8=3...(10) HB2 MET 82 - HG3 GLU 75 OK 20 76 - 26 - 2.9/9008=6, ~9007=4...(10) QE MET 27 - HG3 GLU 75 OK 18 89 - 20 - 835/3.0=3, 7559/4.1=2...(7) HB3 MET 59 - HG3 GLU 75 OK 17 63 - 28 - 1921=3, 1.8/1912=3...(11) HB3 GLU 13 - HG3 GLU 75 lone 7 68 - 10 - 2509/1.8=1 Peak 2517 from cnoeabs.peaks (1.96, 2.57, 37.45 ppm; 2.93 A): 2 out of 17 assignments used, quality = 1.00: * HG2 GLU 75 + HG3 GLU 75 OK 100 100 - 100 - 1.8=100 HB2 GLU 75 + HG3 GLU 75 OK 96 99 - 97 - 3.0=96, 3.0/2486=11...(8) HB ILE 19 - HG3 GLU 75 OK 26 89 - 30 - 3.0/2496=4, 3.2/8782=3...(10) HG12 ILE 19 - HG3 GLU 75 OK 25 87 - 30 - 2496=5, 2.1/8782=4...(11) HG3 PRO 11 - HG3 GLU 75 OK 15 90 - 17 - 2.3/2514=2, 2.3/8784=2...(8) HB2 LYS 21 - HG3 GLU 75 lone 7 89 - 8 - 443/5.0=2, 4.0/7061=2 QE MET 59 - HG3 GLU 75 lone 6 63 - 10 - 4.1/1921=1 HB2 GLU 13 - HG3 GLU 75 lone 5 92 - 5 - HG2 GLU 13 - HG3 GLU 75 lone 3 100 - 3 - HG3 PRO 43 - HG3 GLU 75 lone 3 98 - 3 - HB3 ARG 63 - HG3 GLU 75 lone 2 95 - 2 - HB2 ARG 63 - HG3 GLU 75 lone 2 93 - 2 - HB VAL 69 - HG3 GLU 75 lone 2 78 - 3 - HB3 LYS 80 - HG3 GLU 75 lone 2 83 - 2 - HB2 GLU 14 - HG3 GLU 75 lone 2 65 - 2 - HB2 ARG 65 - HG3 GLU 75 lone 1 95 - 1 - HB3 HIS 4 - HG3 GLU 75 lone 0 96 - 0 - Peak 2518 from cnoeabs.peaks (2.57, 2.57, 37.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 75 + HG3 GLU 75 OK 100 100 - 100 Peak 2519 from cnoeabs.peaks (8.71, 2.57, 37.45 ppm; 5.45 A): 2 out of 4 assignments used, quality = 1.00: * H MET 76 + HG3 GLU 75 OK 100 100 - 100 - 5.0=100 H ARG 16 + HG3 GLU 75 OK 49 76 - 64 - 3.0/8715=14, ~8771=11...(16) H LYS 21 - HG3 GLU 75 OK 34 90 - 38 - 7049/5.0=7, 2487/4.1=7...(9) H GLY 32 - HG3 GLU 75 OK 13 98 - 13 - 2487/4.1=3, 7049/5.0=3...(4) Peak 2520 from cnoeabs.peaks (8.71, 4.07, 58.32 ppm; 3.58 A): 1 out of 8 assignments used, quality = 1.00: * H MET 76 + HA MET 76 OK 100 100 - 100 - 3.0=100 H MET 76 - HA LYS 80 OK 34 86 - 39 - 7062=8, 4.6/7076=5...(18) H LYS 21 - HA MET 76 OK 32 90 - 35 - 7062=7, 7075/3.6=5...(11) H GLY 32 - HA MET 76 OK 25 98 - 25 - 7075/3.6=5, 2531/3.0=4...(10) H ARG 16 - HA MET 76 OK 10 76 - 14 - ~184=2, ~7052=2...(5) H GLY 32 - HA LYS 80 lone 5 82 - 6 - H LYS 21 - HA LYS 80 lone 4 73 - 6 - H ARG 16 - HA LYS 80 lone 4 59 - 6 - Peak 2521 from cnoeabs.peaks (4.07, 4.07, 58.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA MET 76 + HA MET 76 OK 100 100 - 100 HA LYS 80 + HA LYS 80 OK 69 69 - 100 Peak 2522 from cnoeabs.peaks (1.72, 4.07, 58.32 ppm; 3.41 A): 2 out of 20 assignments used, quality = 1.00: * HB2 MET 76 + HA MET 76 OK 100 100 - 100 - 3.0=100 HD3 LYS 80 + HA LYS 80 OK 52 71 - 73 - 4.6=40, 1.8/2681=9...(18) HB2 MET 76 - HA LYS 80 OK 36 86 - 43 - 1.8/2541=6, 2532=6...(18) HD3 LYS 80 - HA MET 76 OK 32 89 - 36 - 3.5/2636=4, 1.8/2681=4...(13) HG2 ARG 31 - HA MET 76 OK 32 98 - 33 - 957/3.0=3, 1.8/2523=3...(13) HB3 LEU 62 - HA MET 76 OK 19 78 - 25 - 2542/3.0=2, ~2440=2...(12) HB2 MET 42 - HA MET 76 OK 19 100 - 19 - 3.0/2524=3, 2542/3.0=2...(9) HB2 LYS 26 - HA LYS 80 OK 19 50 - 38 - 707/3.0=4, 2.9/2659=3...(19) HB2 LEU 62 - HA MET 76 OK 19 76 - 25 - 2542/3.0=2, ~2440=2...(12) HB2 MET 42 - HA LYS 80 OK 11 86 - 13 - 8037/3.8=2, 2642/3.0=1...(5) HB ILE 22 - HA MET 76 OK 10 93 - 11 - 7063/3.0=2, 7077/3.6=1 HG2 ARG 31 - HA LYS 80 lone 7 82 - 8 - HB2 LYS 26 - HA MET 76 poor 7 65 - 10 - 4.3/7555=2 HB3 LEU 41 - HA LYS 80 poor 7 52 - 13 - 4.0/8882=2, 1402/3.0=1...(4) HB3 LEU 62 - HA LYS 80 lone 6 61 - 10 - 4.0/2623=2 HB2 LEU 62 - HA LYS 80 lone 6 59 - 10 - 4.0/2623=2 HB3 LEU 41 - HA MET 76 lone 5 68 - 8 - HG3 ARG 63 - HA MET 76 lone 5 83 - 6 - HG3 ARG 63 - HA LYS 80 lone 4 65 - 6 - 7128/2.9=1 HB ILE 22 - HA LYS 80 lone 1 76 - 2 - Peak 2523 from cnoeabs.peaks (1.63, 4.07, 58.32 ppm; 3.39 A): 1 out of 22 assignments used, quality = 1.00: * HB3 MET 76 + HA MET 76 OK 100 100 - 100 - 3.0=100 HB3 MET 76 - HA LYS 80 OK 35 86 - 41 - 2541=7, 1.8/2532=5...(16) HG3 ARG 31 - HA MET 76 OK 29 99 - 30 - 965/3.0=4, 1.8/2522=3...(14) HD3 LYS 21 - HA MET 76 OK 26 100 - 26 - 5.1/441=3, 488/3.0=2...(12) HD2 LYS 21 - HA MET 76 OK 26 100 - 26 - 5.1/441=3, 488/3.0=2...(12) HB2 LYS 51 - HA MET 76 OK 24 99 - 24 - 2541=5, 4.0/6640=3...(10) HG LEU 20 - HA MET 76 OK 20 99 - 20 - ~427=2, ~6184=2...(7) HG LEU 62 - HA MET 76 OK 16 100 - 16 - 2534/3.0=2, 7078/3.6=2...(5) HG2 ARG 66 - HA MET 76 OK 11 100 - 11 - 2534/3.0=1, 8549/3.9=1 HG3 ARG 66 - HA MET 76 OK 11 100 - 11 - 2534/3.0=1, 8549/3.9=1 HG12 ILE 38 - HA MET 76 lone 10 98 - 10 - ~7456=1, 411/3.0=1 HG LEU 62 - HA LYS 80 lone 7 86 - 8 - 2013/2.9=2, 5.2/2623=1 HG3 ARG 31 - HA LYS 80 lone 6 83 - 7 - HD3 LYS 37 - HA MET 76 lone 6 89 - 7 - 7078/3.6=2 HD3 LYS 37 - HA LYS 80 lone 5 71 - 7 - 8985/3.0=1 HB2 LYS 51 - HA LYS 80 lone 4 84 - 4 - 4.0/6640=2 HD2 LYS 21 - HA LYS 80 lone 3 86 - 4 - HD3 LYS 21 - HA LYS 80 lone 3 86 - 4 - HG LEU 20 - HA LYS 80 lone 3 84 - 4 - HG2 ARG 66 - HA LYS 80 lone 3 86 - 3 - HG3 ARG 66 - HA LYS 80 lone 3 86 - 3 - HG12 ILE 38 - HA LYS 80 lone 1 82 - 2 - Peak 2524 from cnoeabs.peaks (2.31, 4.07, 58.32 ppm; 3.49 A): 5 out of 8 assignments used, quality = 0.94: * HG2 MET 76 + HA MET 76 OK 85 100 - 85 - 3.9=73, 2548/3.0=11...(14) HG2 MET 76 + HA LYS 80 OK 27 86 - 32 - 2549=8, 3.0/2541=5...(10) HG2 MET 42 + HA MET 76 OK 18 76 - 24 - 2549=5, 2535/3.0=4...(9) HG2 GLU 14 + HA MET 76 OK 16 100 - 16 - 2535/3.0=3, 7065/3.0=2...(9) HG3 GLU 14 + HA MET 76 OK 16 100 - 16 - 2535/3.0=3, 7065/3.0=2...(9) HG2 MET 42 - HA LYS 80 lone 5 59 - 9 - 2549=1, 8034/3.8=1 HG2 GLU 14 - HA LYS 80 lone 1 86 - 2 - HG3 GLU 14 - HA LYS 80 lone 1 86 - 2 - Peak 2525 from cnoeabs.peaks (2.53, 4.07, 58.32 ppm; 3.92 A): 3 out of 10 assignments used, quality = 1.00: * HG3 MET 76 + HA MET 76 OK 100 100 - 100 - 3.9=100 HG2 MET 27 + HA MET 76 OK 49 100 - 49 - 2557=6, 7066/3.0=6...(17) HG3 MET 27 + HA MET 76 OK 47 100 - 47 - 7066/3.0=6, 2557=6...(16) HG3 MET 76 - HA LYS 80 OK 31 86 - 37 - 1.8/2549=7, 3.0/2532=6...(12) HG2 MET 59 - HA MET 76 OK 21 100 - 21 - 2545/3.0=3, 2536/3.0=3...(8) HG2 MET 27 - HA LYS 80 poor 10 86 - 11 - 4.9/7555=2, 2557=1 HG3 MET 27 - HA LYS 80 poor 10 85 - 11 - 4.9/7555=2, 2557=1 HG3 GLU 64 - HA MET 76 lone 9 93 - 9 - 2536/3.0=1, 2545/3.0=1 HG2 MET 59 - HA LYS 80 lone 5 86 - 6 - HG3 GLU 64 - HA LYS 80 lone 2 76 - 3 - Peak 2526 from cnoeabs.peaks (1.79, 4.07, 58.32 ppm; 4.52 A): 4 out of 20 assignments used, quality = 0.99: * QE MET 76 + HA MET 76 OK 87 100 - 87 - 5.3=64, 3.4/2549=20...(13) HB3 ARG 31 + HA MET 76 OK 64 100 - 65 - 2537/3.0=6, 2546/3.0=6...(32) HB2 ARG 31 + HA MET 76 OK 64 100 - 65 - 2537/3.0=6, 2546/3.0=6...(32) HB3 LYS 21 + HA MET 76 OK 58 99 - 58 - 455/3.0=9, 3.0/441=8...(25) QE MET 76 - HA LYS 80 OK 36 86 - 42 - 8797/3.0=9, 2565=9...(9) HG2 PRO 11 - HA MET 76 OK 26 100 - 26 - ~7250=6, ~7249=3...(9) HG2 PRO 11 - HA LYS 80 OK 19 85 - 23 - 8869/4.5=5, ~7124=2...(9) HG3 ARG 25 - HA MET 76 OK 19 97 - 20 - 7081/3.6=3, 4.8/6262=3...(6) HB2 LYS 84 - HA LYS 80 OK 18 77 - 24 - 2.9/2670=3, 2.9/2670=3...(10) HG2 ARG 25 - HA MET 76 OK 18 93 - 19 - 4.8/6262=3, 7081/3.6=3...(6) HB2 ARG 66 - HA MET 76 OK 18 100 - 18 - 2546/3.0=2, 2537/3.0=2...(6) HG3 ARG 25 - HA LYS 80 OK 18 80 - 22 - 7540/3.8=2, 668/3.0=2...(8) HG2 ARG 25 - HA LYS 80 OK 16 76 - 22 - 7540/3.8=2, 668/3.0=2...(7) HB3 ARG 31 - HA LYS 80 OK 12 86 - 14 - ~2642=1, ~7128=1 HB2 ARG 31 - HA LYS 80 OK 12 86 - 14 - ~2642=1, ~7128=1 HB3 GLU 49 - HA MET 76 OK 10 99 - 10 - 4.2/6623=2 HB2 LYS 84 - HA MET 76 OK 10 95 - 11 - 7081/3.6=2, 2862/4.3=2 HB3 GLU 49 - HA LYS 80 OK 10 84 - 12 - 4.2/6623=3, 8869/4.5=2 HB3 LYS 21 - HA LYS 80 lone 8 83 - 9 - 463/5.8=2, 463/5.8=2 HB2 ARG 66 - HA LYS 80 lone 7 86 - 8 - 8999/3.8=2, 8553/8927=1 Peak 2527 from cnoeabs.peaks (8.00, 4.07, 58.32 ppm; 4.36 A): 2 out of 6 assignments used, quality = 1.00: * H ALA 77 + HA MET 76 OK 100 100 - 100 - 3.6=100 H ALA 77 + HA LYS 80 OK 56 86 - 65 - 7076=14, ~2576=12...(17) H TYR 60 - HA MET 76 OK 43 89 - 48 - 2547/3.0=7, 2538/3.0=7...(12) H GLY 44 - HA MET 76 OK 26 100 - 26 - 2580/4.3=4, 7068/3.0=4...(9) H TYR 60 - HA LYS 80 OK 20 71 - 29 - 6803/2.9=5, 8417/3.8=5...(7) H GLY 44 - HA LYS 80 OK 16 86 - 19 - 8056/4.5=4, 8056/3.8=3...(5) Peak 2528 from cnoeabs.peaks (7.29, 4.07, 58.32 ppm; 4.14 A): 2 out of 6 assignments used, quality = 0.85: H ALA 79 + HA LYS 80 OK 68 86 - 79 - 7112/2.9=33, 7102=26...(14) * H ALA 79 + HA MET 76 OK 54 100 - 54 - 7102=18, 7085/3.6=14...(11) H ILE 33 - HA MET 76 poor 9 65 - 14 - 7085/3.6=5, 6390/3.0=3...(4) H ILE 33 - HA LYS 80 poor 5 50 - 10 - 7119/2.9=3, 2619/4.5=2, 7713=1 HE ARG 63 - HA MET 76 lone 5 85 - 5 - 7085/3.6=2 HE ARG 63 - HA LYS 80 lone 4 67 - 7 - 7119/2.9=3, 2619/4.5=1 Peak 2529 from cnoeabs.peaks (1.47, 4.07, 58.32 ppm; 3.09 A): 5 out of 12 assignments used, quality = 0.89: QB ALA 79 + HA LYS 80 OK 52 86 - 60 - 4.5=32, 2.9/7102=12...(11) HG3 LYS 80 + HA LYS 80 OK 51 69 - 74 - 3.8=52, 7121/2.9=8...(14) * QB ALA 79 + HA MET 76 OK 29 100 - 29 - 2618=12, 2.9/7102=8, 3.6/7115=5 HG3 LYS 80 + HA MET 76 OK 24 87 - 28 - 3.0/2636=4, 5.0/7115=3...(9) HB3 ARG 16 + HA MET 76 OK 13 92 - 14 - 206/3.0=3, ~196=2...(4) QB ALA 45 - HA LYS 80 poor 9 84 - 11 - 7121/2.9=2, 8071/4.6=2...(4) HB3 ARG 16 - HA LYS 80 poor 8 74 - 11 - 7121/2.9=1, 2640/3.0=1 QB ALA 45 - HA MET 76 lone 6 99 - 6 - 8071/3.0=1 QB ALA 39 - HA LYS 80 poor 6 45 - 14 - 2618=3, 1342/3.6=2...(5) QB ALA 39 - HA MET 76 lone 5 60 - 7 - 2618=2 HG LEU 17 - HA MET 76 lone 3 76 - 4 - ~7349=2 HG LEU 17 - HA LYS 80 lone 1 59 - 2 - Peak 2530 from cnoeabs.peaks (4.12, 1.72, 31.87 ppm; 4.71 A): 5 out of 10 assignments used, quality = 0.92: HA ARG 31 + HB2 MET 76 OK 56 99 - 57 - 2539/1.8=9, 929=7...(17) HA TYR 60 + HB2 MET 76 OK 54 87 - 62 - 5.7/8789=13, 8412=10...(16) HA LEU 62 + HB2 MET 76 OK 40 90 - 44 - 2440/4.0=7, 2539/1.8=7...(16) * HA ASP 73 + HB2 MET 76 OK 22 100 - 22 - 2440/4.0=8, 8737/4.4=6...(4) HB THR 30 + HB2 MET 76 OK 21 100 - 21 - 7071/4.4=5, 4.7/6372=4...(5) HA TYR 60 - HB2 LYS 26 poor 5 35 - 14 - 3.0/8416=3, 8412=2...(5) HA LEU 62 - HB2 LYS 26 lone 4 38 - 10 - 3.6/6853=2, ~6828=1...(4) HA ARG 31 - HB2 LYS 26 lone 3 46 - 5 - HA ASP 73 - HB2 LYS 26 lone 2 47 - 4 - HB THR 30 - HB2 LYS 26 lone 2 47 - 3 - Peak 2531 from cnoeabs.peaks (8.71, 1.72, 31.87 ppm; 4.40 A): 1 out of 8 assignments used, quality = 1.00: * H MET 76 + HB2 MET 76 OK 100 100 - 100 - 4.0=100 H GLY 32 - HB2 MET 76 OK 42 98 - 43 - 3.6/2530=7, 2540/1.8=6...(12) H LYS 21 - HB2 MET 76 OK 39 90 - 44 - 2540/1.8=6, 2548/3.0=6...(14) H ARG 16 - HB2 MET 76 poor 10 76 - 13 - 2520/3.0=2, 7075/4.4=2...(4) H MET 76 - HB2 LYS 26 lone 4 47 - 8 - 3.0/2532=1, 4.6/7077=1 H GLY 32 - HB2 LYS 26 lone 2 44 - 3 - H ARG 16 - HB2 LYS 26 lone 1 29 - 4 - 6096/4.0=1 H LYS 21 - HB2 LYS 26 lone 1 38 - 2 - Peak 2532 from cnoeabs.peaks (4.07, 1.72, 31.87 ppm; 4.41 A): 2 out of 8 assignments used, quality = 1.00: * HA MET 76 + HB2 MET 76 OK 100 100 - 100 - 3.0=100 HA LYS 80 + HB2 MET 76 OK 53 87 - 61 - 2541/1.8=9, 7076/4.4=7...(21) HA LYS 80 - HB2 LYS 26 OK 21 35 - 59 - 3.0/2642=6, 4.6/2687=6...(25) HB3 SER 24 - HB2 MET 76 OK 19 96 - 19 - 2541/1.8=3, 2565/4.2=3...(8) HA3 GLY 47 - HB2 MET 76 OK 11 87 - 13 - 2541/1.8=2, 2565/4.2=2...(6) HA MET 76 - HB2 LYS 26 poor 8 47 - 17 - 7555/4.3=4, 3.6/7077=1, 2630=1 HA3 GLY 47 - HB2 LYS 26 lone 3 35 - 10 - 1573/4.0=2, 7555/4.3=2 HB3 SER 24 - HB2 LYS 26 lone 3 42 - 8 - 7555/4.3=5, 4.3/7533=1 Peak 2533 from cnoeabs.peaks (1.72, 1.72, 31.87 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HB2 MET 76 + HB2 MET 76 OK 100 100 - 100 HB2 LYS 26 - HB2 LYS 26 OK 25 25 - 100 Peak 2534 from cnoeabs.peaks (1.63, 1.72, 31.87 ppm; 2.98 A): 1 out of 22 assignments used, quality = 1.00: * HB3 MET 76 + HB2 MET 76 OK 100 100 - 100 - 1.8=100 HG3 ARG 31 - HB2 MET 76 OK 32 99 - 33 - 965=5, 2.9/2537=3...(13) HB2 LYS 51 - HB2 MET 76 OK 20 99 - 21 - 2542=3, 2541/3.0=2...(8) HG LEU 62 - HB2 MET 76 OK 19 100 - 20 - 965=2, 4.3/2530=2...(7) HD3 LYS 21 - HB2 MET 76 OK 16 100 - 16 - ~8035=2, 2523/3.0=1...(6) HD2 LYS 21 - HB2 MET 76 OK 16 100 - 16 - ~8035=2, 2523/3.0=1...(6) HG2 ARG 66 - HB2 MET 76 OK 10 100 - 10 - HG3 ARG 66 - HB2 MET 76 OK 10 100 - 10 - HG LEU 20 - HB2 MET 76 lone 7 99 - 7 - 411/4.0=1, 2523/3.0=1 HG12 ILE 38 - HB2 MET 76 lone 6 98 - 6 - HD3 LYS 37 - HB2 MET 76 lone 3 89 - 4 - 7078/4.4=1 HB3 MET 76 - HB2 LYS 26 lone 3 47 - 6 - HG2 ARG 66 - HB2 LYS 26 lone 2 47 - 4 - HG3 ARG 66 - HB2 LYS 26 lone 2 47 - 4 - HD3 LYS 37 - HB2 LYS 26 lone 1 37 - 3 - HG3 ARG 31 - HB2 LYS 26 lone 1 44 - 2 - HG LEU 62 - HB2 LYS 26 lone 1 47 - 2 - HD2 LYS 21 - HB2 LYS 26 lone 0 47 - 1 - HD3 LYS 21 - HB2 LYS 26 lone 0 47 - 1 - HG12 ILE 38 - HB2 LYS 26 lone 0 44 - 1 - HG LEU 20 - HB2 LYS 26 lone 0 45 - 1 - HB2 LYS 51 - HB2 LYS 26 lone 0 45 - 1 - Peak 2535 from cnoeabs.peaks (2.31, 1.72, 31.87 ppm; 3.61 A): 1 out of 8 assignments used, quality = 1.00: * HG2 MET 76 + HB2 MET 76 OK 100 100 - 100 - 3.0=100 HG2 MET 42 - HB2 MET 76 OK 26 76 - 35 - 1.8/1460=4, 2544/1.8=4...(15) HG3 GLU 14 - HB2 MET 76 OK 17 100 - 17 - 2544/1.8=3, 2524/3.0=3...(8) HG2 GLU 14 - HB2 MET 76 OK 17 100 - 17 - 2544/1.8=3, 2524/3.0=3...(8) HG2 MET 76 - HB2 LYS 26 lone 4 47 - 8 - ~8797=1 HG2 MET 42 - HB2 LYS 26 lone 1 29 - 4 - HG2 GLU 14 - HB2 LYS 26 lone 0 47 - 1 - HG3 GLU 14 - HB2 LYS 26 lone 0 47 - 1 - Peak 2536 from cnoeabs.peaks (2.53, 1.72, 31.87 ppm; 3.90 A): 3 out of 10 assignments used, quality = 1.00: * HG3 MET 76 + HB2 MET 76 OK 100 100 - 100 - 3.0=100 HG2 MET 27 + HB2 MET 76 OK 50 100 - 50 - 2545/1.8=7, 2553/3.0=6...(19) HG3 MET 27 + HB2 MET 76 OK 50 100 - 50 - 2545/1.8=7, 2553/3.0=6...(19) HG2 MET 59 - HB2 MET 76 OK 28 100 - 28 - 2545/1.8=4, 2553/3.0=3...(13) HG3 GLU 64 - HB2 MET 76 OK 12 93 - 13 - 2545/1.8=2, ~8505=1, ~8504=1 HG2 MET 27 - HB2 LYS 26 poor 10 47 - 21 - 6308/4.3=8, 7550/4.0=5...(5) HG3 MET 27 - HB2 LYS 26 poor 10 46 - 21 - 6308/4.3=8, 7550/4.0=5...(5) HG3 MET 76 - HB2 LYS 26 poor 5 47 - 11 - 7550/4.0=2, ~8797=1, 6308/4.3=1 HG2 MET 59 - HB2 LYS 26 lone 4 47 - 8 - 6308/4.3=4, 7550/4.0=2 HG3 GLU 64 - HB2 LYS 26 lone 2 40 - 5 - 6308/4.3=2 Peak 2537 from cnoeabs.peaks (1.79, 1.72, 31.87 ppm; 3.75 A): 3 out of 20 assignments used, quality = 0.96: * QE MET 76 + HB2 MET 76 OK 81 100 - 81 - 4.2=69, 2565/3.0=11...(9) HB2 ARG 31 + HB2 MET 76 OK 53 100 - 54 - 2546/1.8=6, 3.0/2530=6...(24) HB3 ARG 31 + HB2 MET 76 OK 53 100 - 54 - 2546/1.8=6, 3.0/2530=6...(24) HB3 LYS 21 - HB2 MET 76 OK 32 99 - 32 - 455/4.0=5, 4.0/2531=4...(15) HB2 ARG 66 - HB2 MET 76 OK 15 100 - 14 - 2546/1.8=2, 3.0/2534=1 HB2 LYS 84 - HB2 LYS 26 OK 14 41 - 34 - 8999/2.9=3, 8999/2.9=3...(17) HG3 ARG 25 - HB2 MET 76 OK 11 97 - 12 - 7081/4.4=2, 2546/1.8=1 HG2 ARG 25 - HB2 MET 76 OK 11 93 - 11 - 7081/4.4=2, 2546/1.8=1 HG2 PRO 11 - HB2 MET 76 lone 10 100 - 10 - 7081/4.4=1, 7067/4.0=1...(4) HG3 ARG 25 - HB2 LYS 26 poor 9 42 - 21 - 6281/4.0=4, 7540/2.9=2...(7) HG2 ARG 25 - HB2 LYS 26 poor 8 40 - 21 - 6281/4.0=4, 7540/2.9=2...(7) HB2 LYS 84 - HB2 MET 76 lone 6 95 - 6 - QE MET 76 - HB2 LYS 26 poor 5 47 - 11 - 8797/1.8=3, 6281/4.0=2 HB2 ARG 66 - HB2 LYS 26 poor 5 47 - 11 - 8999/2.9=2, 8999/2.9=2, ~8998=1 HB3 GLU 49 - HB2 MET 76 lone 4 99 - 4 - HB3 GLU 49 - HB2 LYS 26 lone 3 46 - 6 - ~8132=2, 1607/4.0=1 HB3 ARG 31 - HB2 LYS 26 lone 2 47 - 4 - HB2 ARG 31 - HB2 LYS 26 lone 2 47 - 4 - HG2 PRO 11 - HB2 LYS 26 lone 2 46 - 4 - 6281/4.0=1 HB3 LYS 21 - HB2 LYS 26 lone 1 44 - 3 - Peak 2538 from cnoeabs.peaks (8.00, 1.72, 31.87 ppm; 4.83 A): 2 out of 6 assignments used, quality = 1.00: * H ALA 77 + HB2 MET 76 OK 100 100 - 100 - 4.4=100 H TYR 60 + HB2 MET 76 OK 55 89 - 62 - 6.5/8789=12, 2547/1.8=11...(13) H GLY 44 - HB2 MET 76 OK 26 100 - 26 - 2547/1.8=5, 7068/4.0=4...(7) H ALA 77 - HB2 LYS 26 OK 10 47 - 22 - ~2577=3, 7077=2, ~8813=2...(9) H TYR 60 - HB2 LYS 26 poor 8 37 - 21 - 6790/4.3=6, 8416=3...(6) H GLY 44 - HB2 LYS 26 lone 2 47 - 4 - Peak 2539 from cnoeabs.peaks (4.12, 1.63, 31.87 ppm; 4.72 A): 6 out of 10 assignments used, quality = 0.94: HA ARG 31 + HB3 MET 76 OK 55 99 - 56 - 2530/1.8=11, 3.0/2546=6...(17) HA TYR 60 + HB3 MET 76 OK 54 87 - 62 - 5.7/8790=14, 2530/1.8=10...(16) HA LEU 62 + HB3 MET 76 OK 44 90 - 49 - 2530/1.8=8, 2440/4.0=7...(18) * HA ASP 73 + HB3 MET 76 OK 23 100 - 23 - 2440/4.0=8, 8737/4.4=6...(4) HB THR 30 + HB3 MET 76 OK 21 100 - 21 - 7071/4.4=5, 2530/1.8=4...(5) HB THR 30 + HB2 LYS 51 OK 20 98 - 20 - ~1676=4, 3.0/1664=3...(6) HA LEU 62 - HB2 LYS 51 poor 9 86 - 10 - 3.0/6832=1, 8466/4.4=1 HA ARG 31 - HB2 LYS 51 lone 9 97 - 9 - 3.0/6373=1, 3.6/2540=1 HA ASP 73 - HB2 LYS 51 lone 7 98 - 7 - HA TYR 60 - HB2 LYS 51 lone 7 83 - 8 - 5.7/8790=2, 3.0/2547=1 Peak 2540 from cnoeabs.peaks (8.71, 1.63, 31.87 ppm; 4.46 A): 1 out of 8 assignments used, quality = 1.00: * H MET 76 + HB3 MET 76 OK 100 100 - 100 - 4.0=100 H LYS 21 - HB3 MET 76 OK 43 90 - 48 - 2531/1.8=8, 2548/3.0=6...(15) H GLY 32 - HB3 MET 76 OK 43 98 - 44 - 2531/1.8=8, 7075/4.4=6...(12) H LYS 21 - HB2 LYS 51 OK 34 86 - 39 - 4.6/1665=6, 6194/4.0=5...(15) H MET 76 - HB2 LYS 51 OK 26 98 - 26 - 3.0/2541=5, 4.9/2544=3...(9) H ARG 16 - HB3 MET 76 OK 10 76 - 13 - 2531/1.8=2, 2520/3.0=2...(5) H GLY 32 - HB2 LYS 51 poor 10 95 - 10 - H ARG 16 - HB2 LYS 51 lone 3 72 - 4 - Peak 2541 from cnoeabs.peaks (4.07, 1.63, 31.87 ppm; 3.74 A): 1 out of 8 assignments used, quality = 1.00: * HA MET 76 + HB3 MET 76 OK 100 100 - 100 - 3.0=100 HA LYS 80 - HB3 MET 76 OK 40 87 - 46 - 2532/1.8=7, 7076/4.4=5...(19) HA MET 76 - HB2 LYS 51 OK 27 98 - 28 - 2523=3, 6640/4.0=3...(10) HB3 SER 24 - HB3 MET 76 OK 14 96 - 14 - 2532/1.8=2, 2565/4.2=2...(8) HA3 GLY 47 - HB2 LYS 51 OK 10 83 - 12 - 6640/4.0=8, 4.7/8111=2 HA3 GLY 47 - HB3 MET 76 lone 9 87 - 10 - 2532/1.8=2, 2565/4.2=1 HA LYS 80 - HB2 LYS 51 lone 4 83 - 5 - 6640/4.0=2 HB3 SER 24 - HB2 LYS 51 lone 3 92 - 4 - Peak 2542 from cnoeabs.peaks (1.72, 1.63, 31.87 ppm; 2.62 A): 1 out of 20 assignments used, quality = 1.00: * HB2 MET 76 + HB3 MET 76 OK 100 100 - 100 - 1.8=100 HG2 ARG 31 - HB3 MET 76 OK 26 98 - 27 - 957=5, 2.9/2546=2...(10) HB ILE 22 - HB2 LYS 51 OK 19 89 - 21 - 544/4.0=3, 4.0/1665=2...(7) HD3 LYS 80 - HB3 MET 76 OK 17 89 - 19 - 2692/3.0=2, ~2687=2...(5) HB3 LEU 62 - HB3 MET 76 OK 16 78 - 20 - 2009=2, 1.8/2009=2...(7) HB2 MET 76 - HB2 LYS 51 OK 16 98 - 16 - 2534=3, 3.0/2541=2...(7) HB2 LEU 62 - HB3 MET 76 OK 15 76 - 20 - 2009=2, 1.8/2009=2...(7) HB2 MET 42 - HB3 MET 76 OK 13 100 - 13 - 3.0/2544=2, ~1446=1...(4) HB ILE 22 - HB3 MET 76 lone 6 93 - 7 - HG3 ARG 63 - HB3 MET 76 lone 4 83 - 5 - HB3 LEU 41 - HB3 MET 76 lone 4 68 - 5 - HB2 MET 42 - HB2 LYS 51 lone 3 98 - 3 - ~8028=1 HB2 LYS 26 - HB3 MET 76 lone 3 65 - 4 - HG2 ARG 31 - HB2 LYS 51 lone 3 95 - 3 - HB3 LEU 62 - HB2 LYS 51 lone 2 74 - 3 - HB2 LEU 62 - HB2 LYS 51 lone 2 72 - 3 - HB3 LEU 41 - HB2 LYS 51 lone 2 64 - 3 - HD3 LYS 80 - HB2 LYS 51 lone 1 84 - 1 - HG3 ARG 63 - HB2 LYS 51 lone 1 79 - 1 - HB2 LYS 26 - HB2 LYS 51 lone 0 62 - 0 - Peak 2543 from cnoeabs.peaks (1.63, 1.63, 31.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 MET 76 + HB3 MET 76 OK 100 100 - 100 HB2 LYS 51 + HB2 LYS 51 OK 96 96 - 100 Peak 2544 from cnoeabs.peaks (2.31, 1.63, 31.87 ppm; 3.97 A): 1 out of 8 assignments used, quality = 1.00: * HG2 MET 76 + HB3 MET 76 OK 100 100 - 100 - 3.0=100 HG2 MET 76 - HB2 LYS 51 OK 29 98 - 29 - 1.8/2545=4, 2551=4...(12) HG2 MET 42 - HB3 MET 76 OK 28 76 - 37 - 2535/1.8=7, ~1460=4...(13) HG3 GLU 14 - HB3 MET 76 OK 22 100 - 21 - 2535/1.8=4, 2524/3.0=3...(9) HG2 GLU 14 - HB3 MET 76 OK 22 100 - 21 - 2535/1.8=4, 2524/3.0=3...(9) HG2 MET 42 - HB2 LYS 51 OK 16 72 - 22 - ~8028=4, 8030/3.0=3...(8) HG2 GLU 14 - HB2 LYS 51 lone 2 98 - 2 - HG3 GLU 14 - HB2 LYS 51 lone 2 98 - 2 - Peak 2545 from cnoeabs.peaks (2.53, 1.63, 31.87 ppm; 3.69 A): 3 out of 10 assignments used, quality = 1.00: * HG3 MET 76 + HB3 MET 76 OK 100 100 - 100 - 3.0=100 HG2 MET 27 + HB3 MET 76 OK 46 100 - 46 - 2536/1.8=6, 2553/3.0=5...(19) HG3 MET 27 + HB3 MET 76 OK 46 100 - 46 - 2536/1.8=6, 2553/3.0=5...(19) HG2 MET 59 - HB3 MET 76 OK 27 100 - 27 - 3.7/8386=4, 2536/1.8=4...(12) HG3 MET 76 - HB2 LYS 51 OK 23 98 - 24 - 1.8/2544=4, 3.9/2541=3...(9) HG3 GLU 64 - HB3 MET 76 OK 11 93 - 11 - 3.0/8505=2, 2536/1.8=2 HG2 MET 27 - HB2 LYS 51 lone 3 98 - 3 - HG3 MET 27 - HB2 LYS 51 lone 3 97 - 3 - HG2 MET 59 - HB2 LYS 51 lone 2 98 - 2 - HG3 GLU 64 - HB2 LYS 51 lone 2 89 - 2 - Peak 2546 from cnoeabs.peaks (1.79, 1.63, 31.87 ppm; 3.75 A): 3 out of 20 assignments used, quality = 0.96: * QE MET 76 + HB3 MET 76 OK 82 100 - 82 - 4.2=69, 2565/3.0=11...(9) HB2 ARG 31 + HB3 MET 76 OK 53 100 - 54 - 2537/1.8=6, 3.0/2539=5...(26) HB3 ARG 31 + HB3 MET 76 OK 53 100 - 54 - 2537/1.8=6, 3.0/2539=5...(26) HB3 LYS 21 - HB3 MET 76 OK 30 99 - 31 - 455/4.0=5, 2537/1.8=4...(13) HB3 LYS 21 - HB2 LYS 51 OK 21 96 - 22 - 4.6/1665=4, 465/4.0=4...(9) HB2 ARG 66 - HB3 MET 76 OK 16 100 - 16 - 2216=2, 2537/1.8=2, 1.8/2225=1 QE MET 76 - HB2 LYS 51 OK 13 98 - 13 - 3.4/2544=3, 3.4/2545=2...(4) HG3 ARG 25 - HB3 MET 76 OK 11 97 - 12 - 7081/4.4=2, 2537/1.8=1 HG2 ARG 25 - HB3 MET 76 OK 11 93 - 12 - 7081/4.4=2, 2537/1.8=1 HG2 PRO 11 - HB3 MET 76 lone 10 100 - 10 - 7081/4.4=1, 7067/4.0=1...(4) HB2 ARG 66 - HB2 LYS 51 lone 9 98 - 9 - HB2 LYS 84 - HB3 MET 76 lone 6 95 - 7 - HB3 ARG 31 - HB2 LYS 51 lone 6 98 - 6 - HB2 ARG 31 - HB2 LYS 51 lone 6 98 - 6 - HB3 GLU 49 - HB3 MET 76 lone 5 99 - 5 - HG2 PRO 11 - HB2 LYS 51 lone 3 98 - 3 - HB2 LYS 84 - HB2 LYS 51 lone 3 91 - 3 - HB3 GLU 49 - HB2 LYS 51 lone 3 97 - 3 - 4.2/8146=1 HG3 ARG 25 - HB2 LYS 51 lone 2 93 - 2 - HG2 ARG 25 - HB2 LYS 51 lone 2 89 - 2 - Peak 2547 from cnoeabs.peaks (8.00, 1.63, 31.87 ppm; 4.55 A): 2 out of 6 assignments used, quality = 1.00: * H ALA 77 + HB3 MET 76 OK 100 100 - 100 - 4.4=100 H TYR 60 + HB3 MET 76 OK 52 89 - 58 - 6.5/8790=11, 2538/1.8=10...(14) H GLY 44 - HB3 MET 76 OK 22 100 - 22 - 2538/1.8=5, 7068/4.0=3...(6) H ALA 77 - HB2 LYS 51 OK 21 98 - 21 - 3.6/2541=5, 7078=3...(7) H TYR 60 - HB2 LYS 51 lone 7 84 - 8 - 6.5/8790=2 H GLY 44 - HB2 LYS 51 lone 3 98 - 3 - Peak 2548 from cnoeabs.peaks (8.71, 2.31, 32.05 ppm; 3.99 A): 4 out of 8 assignments used, quality = 0.91: * H MET 76 + HG2 MET 76 OK 80 100 - 80 - 4.9=54, 3.0/2549=18...(10) H LYS 21 + HG2 MET 76 OK 29 90 - 32 - 7065=8, 2531/3.0=5...(9) H GLY 32 + HG2 MET 76 OK 24 98 - 25 - 2531/3.0=6, 2540/3.0=4...(7) H MET 76 + HG2 MET 42 OK 16 68 - 23 - 7065=5, 4.0/2535=4...(8) H ARG 16 - HG2 MET 76 lone 7 76 - 9 - 2520/3.9=1, 2531/3.0=1...(4) H ARG 16 - HG2 MET 42 poor 5 44 - 11 - 7290/3.3=3, ~8005=2...(5) H LYS 21 - HG2 MET 42 lone 3 55 - 6 - 7065=1 H GLY 32 - HG2 MET 42 lone 2 64 - 4 - Peak 2549 from cnoeabs.peaks (4.07, 2.31, 32.05 ppm; 3.67 A): 2 out of 8 assignments used, quality = 0.95: * HA MET 76 + HG2 MET 76 OK 93 100 - 93 - 3.9=85, 3.0/2548=12...(15) HA LYS 80 + HG2 MET 76 OK 30 87 - 35 - 2524=8, 2532/3.0=5...(10) HA MET 76 - HG2 MET 42 OK 17 68 - 26 - 2524=5, 3.0/2535=4...(11) HB3 SER 24 - HG2 MET 76 OK 11 96 - 11 - 2565/3.4=2, 2532/3.0=2...(4) HA3 GLY 47 - HG2 MET 76 lone 6 87 - 7 - 2565/3.4=1, 2541/3.0=1 HA LYS 80 - HG2 MET 42 lone 5 52 - 10 - 2524=2, ~2642=1, 2630/3.0=1 HA3 GLY 47 - HG2 MET 42 lone 1 52 - 2 - HB3 SER 24 - HG2 MET 42 lone 1 61 - 1 - Peak 2550 from cnoeabs.peaks (1.72, 2.31, 32.05 ppm; 3.58 A): 2 out of 20 assignments used, quality = 1.00: * HB2 MET 76 + HG2 MET 76 OK 100 100 - 100 - 3.0=100 HB2 MET 42 + HG2 MET 42 OK 67 67 - 100 - 3.0=100 HG2 ARG 31 - HG2 MET 76 OK 33 98 - 34 - 957/3.0=4, 1.8/2551=3...(16) HB2 MET 76 - HG2 MET 42 OK 25 68 - 37 - 2535=8, 1460/1.8=4...(15) HB2 MET 42 - HG2 MET 76 OK 23 100 - 23 - 1441=2, 2542/3.0=2...(15) HB3 LEU 62 - HG2 MET 76 OK 22 78 - 28 - ~8478=2, 2542/3.0=2...(12) HB2 LEU 62 - HG2 MET 76 OK 21 76 - 28 - ~8478=2, 2542/3.0=2...(12) HD3 LYS 80 - HG2 MET 76 OK 20 89 - 23 - 2692/3.9=4, 4.6/2549=3...(9) HB3 LEU 41 - HG2 MET 42 OK 14 39 - 37 - ~7972=7, ~7981=6...(12) HD3 LYS 80 - HG2 MET 42 OK 11 54 - 20 - 1460/1.8=3, 1446/3.0=2...(7) HB ILE 22 - HG2 MET 76 lone 8 93 - 8 - HB ILE 22 - HG2 MET 42 poor 8 58 - 14 - 1460/1.8=2, 1467/3.3=2...(4) HB3 LEU 62 - HG2 MET 42 poor 8 46 - 17 - 1460/1.8=2, ~8027=2...(7) HB2 LEU 62 - HG2 MET 42 poor 8 44 - 17 - 1460/1.8=2, ~8027=2...(7) HB3 LEU 41 - HG2 MET 76 lone 7 68 - 10 - HB2 LYS 26 - HG2 MET 76 lone 5 65 - 8 - ~8797=1, 2535=1 HG2 ARG 31 - HG2 MET 42 lone 4 64 - 6 - HG3 ARG 63 - HG2 MET 76 lone 4 83 - 5 - HG3 ARG 63 - HG2 MET 42 lone 2 49 - 5 - HB2 LYS 26 - HG2 MET 42 lone 1 37 - 4 - Peak 2551 from cnoeabs.peaks (1.63, 2.31, 32.05 ppm; 3.57 A): 1 out of 22 assignments used, quality = 1.00: * HB3 MET 76 + HG2 MET 76 OK 100 100 - 100 - 3.0=100 HG3 ARG 31 - HG2 MET 76 OK 31 99 - 32 - 2534/3.0=4, 1.8/2550=3...(15) HB2 LYS 51 - HG2 MET 76 OK 24 99 - 24 - 2544=5, 2545/1.8=3...(8) HD3 LYS 21 - HG2 MET 76 OK 22 100 - 22 - 3.0/8035=4, 2534/3.0=2...(8) HD2 LYS 21 - HG2 MET 76 OK 22 100 - 22 - 3.0/8035=4, 2534/3.0=2...(8) HB3 MET 76 - HG2 MET 42 OK 22 68 - 32 - 1.8/2535=6, 2544=5...(13) HG LEU 62 - HG2 MET 76 OK 21 100 - 21 - ~8478=3, 2534/3.0=3...(9) HG2 ARG 66 - HG2 MET 76 OK 14 100 - 13 - 8549/1.8=2, 2534/3.0=1, ~8549=1 HG3 ARG 66 - HG2 MET 76 OK 14 100 - 13 - 8549/1.8=1, 2534/3.0=1, ~8549=1 HD3 LYS 37 - HG2 MET 42 OK 11 54 - 21 - ~1224=3, ~8024=3...(8) HB2 LYS 51 - HG2 MET 42 OK 10 65 - 16 - ~8028=3, 2544=3, ~8022=2...(7) HG LEU 20 - HG2 MET 76 lone 8 99 - 8 - 411/4.9=2, 2523/3.9=1 HG LEU 62 - HG2 MET 42 poor 8 67 - 12 - ~8027=2, 2.1/8029=1 HG12 ILE 38 - HG2 MET 76 lone 7 98 - 7 - HG LEU 20 - HG2 MET 42 lone 4 65 - 7 - ~8022=1, ~7423=1, ~8028=1 HG12 ILE 38 - HG2 MET 42 lone 4 64 - 6 - ~8028=2, ~7885=1, ~8022=1 HD2 LYS 21 - HG2 MET 42 lone 3 68 - 5 - 3.0/8035=2 HD3 LYS 21 - HG2 MET 42 lone 3 68 - 5 - 3.0/8035=2 HG3 ARG 31 - HG2 MET 42 lone 3 65 - 5 - HD3 LYS 37 - HG2 MET 76 lone 3 89 - 4 - HG2 ARG 66 - HG2 MET 42 lone 1 68 - 2 - HG3 ARG 66 - HG2 MET 42 lone 1 68 - 2 - Peak 2552 from cnoeabs.peaks (2.31, 2.31, 32.05 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 76 + HG2 MET 76 OK 100 100 - 100 HG2 MET 42 - HG2 MET 42 OK 44 44 - 100 Peak 2553 from cnoeabs.peaks (2.53, 2.31, 32.05 ppm; 2.69 A): 1 out of 10 assignments used, quality = 1.00: * HG3 MET 76 + HG2 MET 76 OK 100 100 - 100 - 1.8=100 HG2 MET 27 - HG2 MET 76 OK 29 100 - 29 - 2560=6, 1.8/2560=4...(10) HG3 MET 27 - HG2 MET 76 OK 29 100 - 29 - 2560=6, 1.8/2560=4...(10) HG2 MET 59 - HG2 MET 76 OK 14 100 - 14 - 2560=3, 2545/3.0=1...(5) HG3 MET 76 - HG2 MET 42 OK 12 68 - 17 - 2560=3, 3.0/2535=2...(8) HG3 GLU 64 - HG2 MET 42 lone 6 58 - 10 - 2136=2, 2136/3.0=2, 3.0/2114=1 HG3 GLU 64 - HG2 MET 76 lone 5 93 - 5 - HG2 MET 59 - HG2 MET 42 lone 2 68 - 3 - HG2 MET 27 - HG2 MET 42 lone 1 67 - 2 - HG3 MET 27 - HG2 MET 42 lone 1 66 - 2 - Peak 2554 from cnoeabs.peaks (1.79, 2.31, 32.05 ppm; 4.37 A): 3 out of 20 assignments used, quality = 1.00: * QE MET 76 + HG2 MET 76 OK 100 100 - 100 - 3.4=100 HB2 ARG 31 + HG2 MET 76 OK 56 100 - 56 - 2537/3.0=6, 2546/3.0=6...(25) HB3 ARG 31 + HG2 MET 76 OK 56 100 - 56 - 2537/3.0=6, 2546/3.0=6...(25) HB3 LYS 21 - HG2 MET 76 OK 35 99 - 36 - 455/4.9=5, 4.0/2548=5...(13) HG2 PRO 11 - HG2 MET 42 OK 25 67 - 37 - ~8006=5, ~8004=4...(20) HB3 GLU 49 - HG2 MET 42 OK 20 66 - 30 - ~8015=5, ~1599=4...(14) QE MET 76 - HG2 MET 42 OK 19 68 - 28 - 2568=6, 4.2/2535=4...(9) HB2 ARG 66 - HG2 MET 76 OK 17 100 - 17 - ~8549=2, 2546/3.0=2...(6) HG3 ARG 25 - HG2 MET 76 OK 17 97 - 17 - ~8797=3, 2537/3.0=1...(5) HG2 ARG 25 - HG2 MET 76 OK 16 93 - 17 - ~8797=3, 2537/3.0=1...(5) HG2 PRO 11 - HG2 MET 76 OK 11 100 - 11 - 7067/4.9=1, 2526/3.9=1...(4) HB2 ARG 31 - HG2 MET 42 lone 6 68 - 9 - HB3 ARG 31 - HG2 MET 42 lone 6 68 - 9 - HB2 LYS 84 - HG2 MET 76 lone 6 95 - 6 - HB3 GLU 49 - HG2 MET 76 lone 5 99 - 5 - HB3 LYS 21 - HG2 MET 42 lone 4 65 - 7 - 4.8/8035=2 HB2 LYS 84 - HG2 MET 42 lone 4 59 - 7 - ~8037=1, ~8023=1 HG3 ARG 25 - HG2 MET 42 lone 4 62 - 6 - HG2 ARG 25 - HG2 MET 42 lone 4 58 - 6 - HB2 ARG 66 - HG2 MET 42 lone 2 68 - 3 - Peak 2555 from cnoeabs.peaks (8.00, 2.31, 32.05 ppm; 5.39 A): 4 out of 6 assignments used, quality = 0.94: * H ALA 77 + HG2 MET 76 OK 79 100 - 79 - 3.6/2549=25, 7079=22...(9) H TYR 60 + HG2 MET 76 OK 51 89 - 58 - 2538/3.0=11, 2547/3.0=10...(11) H GLY 44 + HG2 MET 76 OK 27 100 - 26 - 2538/3.0=5, 2547/3.0=5...(6) H ALA 77 + HG2 MET 42 OK 26 68 - 38 - 7079=8, 4.4/2535=6...(12) H GLY 44 - HG2 MET 42 OK 13 67 - 19 - 4.6/8058=6, 6566/3.3=4...(5) H TYR 60 - HG2 MET 42 poor 8 54 - 15 - 8416/3.0=4, 6792/3.3=3, ~8412=2 Peak 2556 from cnoeabs.peaks (8.71, 2.53, 32.05 ppm; 3.71 A): 6 out of 16 assignments used, quality = 0.95: * H MET 76 + HG3 MET 76 OK 74 100 - 74 - 4.9=43, 2548/1.8=16...(11) H MET 76 + HG3 MET 27 OK 36 89 - 41 - 7066=9, 7066/1.8=7...(14) H MET 76 + HG2 MET 27 OK 35 89 - 39 - 7066=9, 7066/1.8=7...(13) H LYS 21 + HG3 MET 76 OK 25 90 - 27 - 2548/1.8=6, 7066=5...(7) H GLY 32 + HG3 MET 76 OK 21 98 - 22 - 2531/3.0=5, 2548/1.8=5...(7) H MET 76 + HG2 MET 59 OK 19 86 - 22 - 7066=4, 7061/1.8=4...(8) H ARG 16 - HG2 MET 59 poor 8 59 - 13 - 6092/3.0=3, 6087/3.7=2...(4) H ARG 16 - HG3 MET 76 lone 6 76 - 8 - 2548/1.8=1, 2520/3.9=1 H LYS 21 - HG3 MET 27 lone 6 75 - 8 - 7066=1, 7066/1.8=1 H LYS 21 - HG2 MET 27 lone 6 76 - 7 - 7066=1, 7066/1.8=1 H ARG 16 - HG3 MET 27 lone 5 61 - 8 - 6092/2.8=1, 3.0/8715=1 H ARG 16 - HG2 MET 27 lone 5 62 - 8 - 6092/2.8=1 H LYS 21 - HG2 MET 59 lone 3 73 - 4 - H GLY 32 - HG3 MET 27 lone 2 84 - 3 - H GLY 32 - HG2 MET 27 lone 2 85 - 3 - H GLY 32 - HG2 MET 59 lone 2 82 - 2 - Peak 2557 from cnoeabs.peaks (4.07, 2.53, 32.05 ppm; 3.76 A): 1 out of 16 assignments used, quality = 0.96: * HA MET 76 + HG3 MET 76 OK 96 100 - 96 - 3.9=91, 2549/1.8=22...(16) HA MET 76 - HG2 MET 27 OK 42 89 - 48 - 2525=8, 2525/1.8=6...(18) HA MET 76 - HG3 MET 27 OK 41 89 - 46 - 2525=7, 2525/1.8=6...(17) HB3 SER 24 - HG2 MET 27 OK 37 82 - 45 - 3.0/8979=6, 7519/3.3=5...(17) HB3 SER 24 - HG3 MET 27 OK 36 81 - 45 - 3.0/8979=6, 7519/3.3=5...(17) HA LYS 80 - HG3 MET 76 OK 30 87 - 35 - 2549/1.8=7, 2532/3.0=6...(10) HA MET 76 - HG2 MET 59 OK 18 86 - 21 - 2525=3, 3.0/2545=3...(8) HB3 SER 24 - HG3 MET 76 OK 13 96 - 13 - 2565/3.4=3, 2549/1.8=2...(6) HA LYS 80 - HG2 MET 27 poor 8 72 - 11 - 7555/4.9=2, 2525=2, 2525/1.8=1 HA LYS 80 - HG3 MET 27 poor 8 71 - 11 - 7555/4.9=2, 2525=2, 2525/1.8=1 HA3 GLY 47 - HG3 MET 76 lone 8 87 - 9 - 2549/1.8=2, 2565/3.4=1...(4) HA LYS 80 - HG2 MET 59 lone 4 69 - 5 - HB3 SER 24 - HG2 MET 59 lone 3 79 - 4 - HA3 GLY 47 - HG2 MET 27 lone 2 72 - 3 - HA3 GLY 47 - HG3 MET 27 lone 2 71 - 3 - HA3 GLY 47 - HG2 MET 59 lone 2 69 - 2 - Peak 2558 from cnoeabs.peaks (1.72, 2.53, 32.05 ppm; 3.58 A): 1 out of 40 assignments used, quality = 1.00: * HB2 MET 76 + HG3 MET 76 OK 100 100 - 100 - 3.0=100 HB2 MET 76 - HG2 MET 27 OK 43 89 - 48 - 2536=7, 1.8/2545=6...(16) HB2 MET 76 - HG3 MET 27 OK 42 89 - 48 - 2536=7, 1.8/2545=6...(16) HG2 ARG 31 - HG3 MET 76 OK 33 98 - 34 - 957/3.0=4, 2550/1.8=3...(16) HB3 LEU 62 - HG3 MET 76 OK 26 78 - 33 - 3.1/8478=3, 1.8/8469=2...(16) HB2 LEU 62 - HG3 MET 76 OK 25 76 - 33 - 3.1/8478=3, 1.8/8469=2...(16) HB2 MET 42 - HG3 MET 76 OK 24 100 - 24 - 1441/1.8=3, 3.0/2560=2...(13) HB3 LEU 41 - HG2 MET 27 OK 23 55 - 42 - ~815=4, ~807=3, ~7976=3...(25) HB3 LEU 41 - HG3 MET 27 OK 23 54 - 42 - ~815=4, 3.1/7976=3...(25) HB2 MET 76 - HG2 MET 59 OK 22 86 - 25 - 2536=4, 1.8/2545=4...(10) HB3 LEU 62 - HG2 MET 59 OK 21 61 - 35 - 2004/3.7=7, 3.1/8478=5...(13) HB2 LEU 62 - HG2 MET 59 OK 20 59 - 35 - 2004/3.7=7, 3.1/8478=5...(13) HD3 LYS 80 - HG3 MET 76 OK 20 89 - 23 - 2692/3.9=4, 2542/3.0=2...(9) HB2 LYS 26 - HG2 MET 27 OK 10 53 - 19 - 4.3/6308=7, 4.0/7550=4...(6) HB2 LYS 26 - HG3 MET 27 poor 10 52 - 19 - 4.3/6308=7, 4.0/7550=4...(6) HB ILE 22 - HG3 MET 76 lone 8 93 - 9 - HB3 LEU 62 - HG2 MET 27 poor 7 64 - 11 - 4.6/8491=1, 3.1/8478=1 HB3 LEU 62 - HG3 MET 27 poor 7 63 - 11 - 4.6/8491=1, 3.1/8478=1 HB2 LEU 62 - HG2 MET 27 poor 7 62 - 11 - 4.6/8491=1, 3.1/8478=1 HB2 LYS 26 - HG3 MET 76 lone 7 65 - 10 - 4.0/7550=1, 4.3/6308=1, ~8797=1 HB2 LEU 62 - HG3 MET 27 poor 6 61 - 11 - 4.6/8491=1, 3.1/8478=1 HB3 LEU 41 - HG3 MET 76 lone 6 68 - 9 - HB3 LEU 41 - HG2 MET 59 poor 6 52 - 11 - ~8381=2, ~8379=1, 3.1/7976=1 HG3 ARG 63 - HG3 MET 76 lone 6 83 - 7 - 4.7/8491=2 HD3 LYS 80 - HG2 MET 27 lone 5 74 - 7 - HD3 LYS 80 - HG3 MET 27 lone 5 73 - 7 - HB2 MET 42 - HG2 MET 59 lone 5 86 - 6 - 1443/3.0=1 HB2 LYS 26 - HG2 MET 59 lone 4 50 - 8 - 4.3/6308=3, 4.0/7550=2 HB ILE 22 - HG3 MET 27 lone 3 78 - 4 - HB ILE 22 - HG2 MET 27 lone 3 79 - 4 - HG3 ARG 63 - HG2 MET 59 lone 3 65 - 5 - 4.7/8491=3 HD3 LYS 80 - HG2 MET 59 lone 3 71 - 4 - HG2 ARG 31 - HG2 MET 27 lone 3 85 - 3 - HG2 ARG 31 - HG3 MET 27 lone 3 84 - 3 - HB2 MET 42 - HG2 MET 27 lone 2 89 - 3 - HB2 MET 42 - HG3 MET 27 lone 2 88 - 3 - HG3 ARG 63 - HG2 MET 27 lone 2 68 - 3 - 4.7/8491=1 HG3 ARG 63 - HG3 MET 27 lone 2 67 - 3 - 4.7/8491=1 HG2 ARG 31 - HG2 MET 59 lone 2 82 - 3 - HB ILE 22 - HG2 MET 59 lone 1 76 - 2 - Peak 2559 from cnoeabs.peaks (1.63, 2.53, 32.05 ppm; 3.60 A): 1 out of 44 assignments used, quality = 1.00: * HB3 MET 76 + HG3 MET 76 OK 100 100 - 100 - 3.0=100 HB3 MET 76 - HG2 MET 27 OK 44 89 - 49 - 2545=8, 2545/1.8=6...(16) HB3 MET 76 - HG3 MET 27 OK 43 89 - 49 - 2545=8, 2545/1.8=6...(16) HG3 ARG 31 - HG3 MET 76 OK 32 99 - 33 - 2534/3.0=4, 2551/1.8=3...(16) HG LEU 62 - HG2 MET 59 OK 30 86 - 35 - 8386/3.7=8, 2.1/8478=6...(11) HG LEU 62 - HG3 MET 76 OK 26 100 - 26 - 2.1/8478=4, 2534/3.0=3...(11) HB2 LYS 51 - HG3 MET 76 OK 24 99 - 24 - 2545=4, 2544/1.8=4...(8) HB3 MET 76 - HG2 MET 59 OK 24 86 - 28 - 2545=5, 8386/3.7=4...(12) HD3 LYS 21 - HG3 MET 76 OK 24 100 - 24 - ~8035=6, 2551/1.8=2...(9) HD2 LYS 21 - HG3 MET 76 OK 24 100 - 24 - ~8035=6, 2551/1.8=2...(9) HG12 ILE 38 - HG2 MET 27 OK 24 85 - 28 - ~7579=3, ~7902=3...(14) HG12 ILE 38 - HG3 MET 27 OK 23 84 - 28 - ~7579=3, ~7578=3...(14) HG2 ARG 66 - HG3 MET 76 OK 17 100 - 17 - 3.9/8521=2, 2551/1.8=2...(5) HG3 ARG 66 - HG3 MET 76 OK 17 100 - 17 - 3.9/8521=2, 2551/1.8=2...(5) HG LEU 20 - HG3 MET 76 lone 9 99 - 9 - 411/4.9=2, 2523/3.9=1 HG LEU 62 - HG2 MET 27 poor 9 89 - 10 - 2.1/8478=2, 4.9/8491=1, ~8478=1 HG LEU 62 - HG3 MET 27 lone 9 88 - 10 - 2.1/8478=2, 4.9/8491=1, ~8478=1 HG2 ARG 66 - HG2 MET 27 lone 8 89 - 8 - 3.9/8521=2, ~7560=1 HG3 ARG 66 - HG2 MET 27 lone 8 89 - 8 - 3.9/8521=2, ~7560=1 HG2 ARG 66 - HG3 MET 27 lone 7 89 - 8 - 3.9/8521=2, ~7560=1 HG3 ARG 66 - HG3 MET 27 lone 7 89 - 8 - 3.9/8521=2, ~7560=1 HG12 ILE 38 - HG3 MET 76 lone 7 98 - 7 - HG LEU 20 - HG2 MET 27 lone 4 87 - 4 - ~7421=1 HG LEU 20 - HG3 MET 27 lone 4 86 - 4 - ~7421=1 HD3 LYS 37 - HG3 MET 76 lone 3 89 - 4 - HG2 ARG 66 - HG2 MET 59 lone 3 86 - 4 - HG3 ARG 66 - HG2 MET 59 lone 3 86 - 4 - HD2 LYS 21 - HG2 MET 27 lone 3 89 - 3 - HD3 LYS 21 - HG2 MET 27 lone 3 89 - 3 - HD2 LYS 21 - HG3 MET 27 lone 3 89 - 3 - HD3 LYS 21 - HG3 MET 27 lone 3 89 - 3 - HG3 ARG 31 - HG2 MET 59 lone 3 83 - 4 - 8386/3.7=1 HB2 LYS 51 - HG2 MET 27 lone 3 87 - 3 - HB2 LYS 51 - HG3 MET 27 lone 3 86 - 3 - HG12 ILE 38 - HG2 MET 59 lone 3 82 - 3 - HG LEU 20 - HG2 MET 59 lone 3 84 - 3 - HG3 ARG 31 - HG2 MET 27 lone 3 86 - 3 - HG3 ARG 31 - HG3 MET 27 lone 3 85 - 3 - HB2 LYS 51 - HG2 MET 59 lone 2 84 - 3 - HD3 LYS 37 - HG2 MET 27 lone 2 74 - 3 - HD3 LYS 37 - HG3 MET 27 lone 2 73 - 3 - HD3 LYS 21 - HG2 MET 59 lone 2 86 - 2 - HD2 LYS 21 - HG2 MET 59 lone 2 86 - 2 - HD3 LYS 37 - HG2 MET 59 lone 1 71 - 2 - Peak 2560 from cnoeabs.peaks (2.31, 2.53, 32.05 ppm; 2.66 A): 1 out of 16 assignments used, quality = 1.00: * HG2 MET 76 + HG3 MET 76 OK 100 100 - 100 - 1.8=100 HG2 MET 76 - HG2 MET 27 OK 26 89 - 29 - 2553=7, 2553/1.8=4...(10) HG2 MET 76 - HG3 MET 27 OK 26 89 - 29 - 2553=7, 2553/1.8=4...(10) HG2 MET 42 - HG3 MET 76 OK 13 76 - 17 - 2553=3, 2535/3.0=2...(8) HG2 MET 76 - HG2 MET 59 OK 13 86 - 14 - 2553=3, 3.0/2545=1...(5) HG3 GLU 14 - HG3 MET 76 lone 9 100 - 8 - 2535/3.0=2, 2544/3.0=1 HG2 GLU 14 - HG3 MET 76 lone 9 100 - 8 - 2535/3.0=2, 2544/3.0=1 HG2 MET 42 - HG2 MET 59 lone 2 59 - 3 - HG2 MET 42 - HG2 MET 27 lone 1 62 - 2 - HG2 MET 42 - HG3 MET 27 lone 1 61 - 2 - HG2 GLU 14 - HG2 MET 27 lone 1 89 - 1 - HG3 GLU 14 - HG2 MET 27 lone 1 89 - 1 - HG2 GLU 14 - HG3 MET 27 lone 1 89 - 1 - HG3 GLU 14 - HG3 MET 27 lone 1 89 - 1 - HG3 GLU 14 - HG2 MET 59 lone 1 86 - 1 - HG2 GLU 14 - HG2 MET 59 lone 1 86 - 1 - Peak 2561 from cnoeabs.peaks (2.53, 2.53, 32.05 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 MET 76 + HG3 MET 76 OK 100 100 - 100 HG2 MET 27 + HG2 MET 27 OK 89 89 - 100 HG3 MET 27 + HG3 MET 27 OK 87 87 - 100 HG2 MET 59 + HG2 MET 59 OK 86 86 - 100 Peak 2562 from cnoeabs.peaks (1.79, 2.53, 32.05 ppm; 4.14 A): 3 out of 40 assignments used, quality = 1.00: * QE MET 76 + HG3 MET 76 OK 100 100 - 100 - 3.4=100 HB2 ARG 31 + HG3 MET 76 OK 52 100 - 53 - 2537/3.0=5, 2546/3.0=5...(26) HB3 ARG 31 + HG3 MET 76 OK 52 100 - 53 - 2537/3.0=5, 2546/3.0=5...(26) QE MET 76 - HG2 MET 27 OK 43 89 - 48 - 2569=10, 8797/2.8=8...(14) QE MET 76 - HG3 MET 27 OK 42 89 - 48 - 2569=10, 8797/2.8=8...(14) HB3 LYS 21 - HG3 MET 76 OK 28 99 - 29 - 455/4.9=5, 2537/3.0=3...(12) QE MET 76 - HG2 MET 59 OK 21 86 - 25 - 2569=5, 3.4/2553=3...(11) HB2 ARG 66 - HG3 MET 76 OK 17 100 - 17 - 5.0/8521=2, 3.0/8549=2...(6) HG3 ARG 25 - HG3 MET 76 OK 16 97 - 16 - ~8797=3, 2554/1.8=1...(4) HG2 ARG 25 - HG3 MET 76 OK 15 93 - 16 - ~8797=3, 2554/1.8=1...(5) HG2 PRO 11 - HG2 MET 59 OK 13 86 - 14 - ~1934=1, ~1938=1...(5) HG2 PRO 11 - HG3 MET 76 OK 11 100 - 11 - 7067/4.9=1, 2526/3.9=1 HG3 ARG 25 - HG2 MET 27 poor 10 83 - 12 - ~836=1, 4.8/7570=1 HG3 ARG 25 - HG3 MET 27 poor 9 82 - 12 - ~836=1, 4.8/7570=1 HG2 ARG 25 - HG2 MET 27 poor 9 79 - 12 - ~836=1, 4.8/7570=1 HG2 ARG 25 - HG3 MET 27 poor 9 78 - 12 - ~836=1, 4.8/7570=1 HB2 ARG 66 - HG2 MET 27 lone 7 89 - 7 - 5.0/8521=2 HG3 ARG 25 - HG2 MET 59 lone 6 80 - 8 - HB2 ARG 66 - HG3 MET 27 lone 6 88 - 7 - 5.0/8521=2 HG2 ARG 25 - HG2 MET 59 lone 6 76 - 8 - HB2 LYS 84 - HG3 MET 76 lone 5 95 - 5 - HB3 LYS 21 - HG2 MET 27 lone 5 86 - 5 - HB3 LYS 21 - HG3 MET 27 lone 5 85 - 5 - HB3 GLU 49 - HG3 MET 76 lone 5 99 - 5 - HB2 LYS 84 - HG2 MET 27 lone 4 81 - 5 - HB2 LYS 84 - HG3 MET 27 lone 4 80 - 5 - HG2 PRO 11 - HG3 MET 27 lone 4 88 - 4 - HG2 PRO 11 - HG2 MET 27 lone 4 89 - 4 - HB2 ARG 31 - HG2 MET 27 lone 3 89 - 4 - HB3 ARG 31 - HG2 MET 27 lone 3 89 - 4 - HB3 ARG 31 - HG3 MET 27 lone 3 89 - 4 - HB2 ARG 31 - HG3 MET 27 lone 3 89 - 4 - HB2 ARG 66 - HG2 MET 59 lone 3 86 - 4 - HB2 ARG 31 - HG2 MET 59 lone 3 86 - 3 - HB3 ARG 31 - HG2 MET 59 lone 3 86 - 3 - HB3 GLU 49 - HG2 MET 27 lone 3 88 - 3 - HB3 GLU 49 - HG3 MET 27 lone 3 87 - 3 - HB3 LYS 21 - HG2 MET 59 lone 2 83 - 3 - HB2 LYS 84 - HG2 MET 59 lone 2 77 - 3 - HB3 GLU 49 - HG2 MET 59 lone 1 85 - 1 - Peak 2563 from cnoeabs.peaks (8.00, 2.53, 32.05 ppm; 4.67 A): 5 out of 12 assignments used, quality = 0.97: * H ALA 77 + HG3 MET 76 OK 66 100 - 66 - 7077/3.0=18, 7078/3.0=17...(8) H TYR 60 + HG3 MET 76 OK 53 89 - 59 - 2538/3.0=8, 2547/3.0=8...(17) H TYR 60 + HG2 MET 59 OK 44 71 - 61 - 1923/3.0=17, 6782/5.0=17...(9) H TYR 60 + HG2 MET 27 OK 39 74 - 52 - 3.6/1899=8, 4.6/6779=8...(11) H TYR 60 + HG3 MET 27 OK 38 73 - 52 - 3.6/1899=8, 4.6/6779=8...(11) H ALA 77 - HG2 MET 27 OK 29 89 - 33 - 3.6/2525=6, 4.4/2536=5...(6) H ALA 77 - HG3 MET 27 OK 29 89 - 33 - 3.6/2525=6, 4.6/7066=5...(6) H ALA 77 - HG2 MET 59 OK 28 86 - 32 - 7080=5, 1902/3.7=5...(10) H GLY 44 - HG3 MET 76 OK 24 100 - 23 - 2555/1.8=4, 2538/3.0=4...(6) H GLY 44 - HG2 MET 59 OK 22 86 - 25 - 1923/3.0=4, 6566/3.0=4...(7) H GLY 44 - HG2 MET 27 lone 7 89 - 8 - H GLY 44 - HG3 MET 27 lone 7 88 - 8 - Peak 2564 from cnoeabs.peaks (8.71, 1.79, 16.27 ppm; 6.50 A): 1 out of 4 assignments used, quality = 1.00: * H MET 76 + QE MET 76 OK 100 100 - 100 - 6.1=100 H LYS 21 - QE MET 76 OK 43 90 - 48 - 2531/4.2=9, 2548/3.4=9...(14) H GLY 32 - QE MET 76 OK 41 98 - 42 - 2531/4.2=9, 2548/3.4=7...(11) H ARG 16 - QE MET 76 OK 12 76 - 15 - 2531/4.2=2, 2548/3.4=2...(6) Peak 2565 from cnoeabs.peaks (4.07, 1.79, 16.27 ppm; 4.79 A): 2 out of 4 assignments used, quality = 0.95: * HA MET 76 + QE MET 76 OK 92 100 - 92 - 5.3=76, 2549/3.4=22...(13) HA LYS 80 + QE MET 76 OK 36 87 - 42 - 3.0/8797=10, 2549/3.4=7...(10) HB3 SER 24 - QE MET 76 OK 22 96 - 23 - 4.3/8792=8, 2549/3.4=3...(8) HA3 GLY 47 - QE MET 76 OK 12 87 - 14 - 1.8/8089=2, 2549/3.4=2...(6) Peak 2568 from cnoeabs.peaks (2.31, 1.79, 16.27 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 76 + QE MET 76 OK 100 100 - 100 - 3.4=100 HG2 MET 42 - QE MET 76 OK 17 76 - 23 - 2535/4.2=4, 2544/4.2=3...(8) HG2 GLU 14 - QE MET 76 OK 13 100 - 13 - 2535/4.2=3, 2544/4.2=2...(5) HG3 GLU 14 - QE MET 76 OK 13 100 - 13 - 2535/4.2=3, 2544/4.2=2...(5) Peak 2569 from cnoeabs.peaks (2.53, 1.79, 16.27 ppm; 4.16 A): 1 out of 5 assignments used, quality = 1.00: * HG3 MET 76 + QE MET 76 OK 100 100 - 100 - 3.4=100 HG2 MET 27 - QE MET 76 OK 42 100 - 42 - 2.8/8797=8, 2553/3.4=6...(14) HG3 MET 27 - QE MET 76 OK 42 100 - 42 - 2.8/8797=8, 2553/3.4=6...(14) HG2 MET 59 - QE MET 76 OK 23 100 - 22 - 2553/3.4=3, 2545/4.2=3...(11) HG3 GLU 64 - QE MET 76 lone 8 93 - 8 - 2536/4.2=1, 2545/4.2=1 Peak 2570 from cnoeabs.peaks (1.79, 1.79, 16.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 76 + QE MET 76 OK 100 100 - 100 Peak 2571 from cnoeabs.peaks (8.00, 1.79, 16.27 ppm; 6.50 A): 2 out of 3 assignments used, quality = 0.95: * H ALA 77 + QE MET 76 OK 86 100 - 86 - 3.6/2565=26...(12) H TYR 60 + QE MET 76 OK 67 89 - 75 - 6.5/8793=32, 4.5/8792=21...(10) H GLY 44 - QE MET 76 OK 35 100 - 34 - 2555/3.4=6, 2538/4.2=6...(9) Peak 2572 from cnoeabs.peaks (8.00, 4.20, 55.39 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 77 + HA ALA 77 OK 100 100 - 100 - 3.0=100 H TYR 60 - HA ALA 77 OK 32 89 - 36 - 6.5/8825=11, 2580/2.1=8...(6) H GLY 44 - HA ALA 77 OK 23 100 - 23 - 2580/2.1=6, 7091/3.6=5...(9) Peak 2573 from cnoeabs.peaks (4.20, 4.20, 55.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 77 + HA ALA 77 OK 100 100 - 100 Peak 2574 from cnoeabs.peaks (1.67, 4.20, 55.39 ppm; 3.15 A): 1 out of 10 assignments used, quality = 1.00: * QB ALA 77 + HA ALA 77 OK 100 100 - 100 - 2.1=100 HB2 LYS 37 - HA ALA 77 OK 21 100 - 21 - ~8810=3, 7083/3.0=3...(10) HB3 LYS 37 - HA ALA 77 OK 21 100 - 21 - ~8810=3, 7083/3.0=3...(10) HB2 LYS 26 - HA ALA 77 OK 12 81 - 15 - 1.8/2577=2, 4.3/7554=2 HD2 LYS 26 - HA ALA 77 lone 9 100 - 9 - 3.7/2577=1 HD3 LYS 26 - HA ALA 77 lone 9 100 - 9 - 3.7/2577=1 HD2 LYS 84 - HA ALA 77 lone 8 100 - 8 - 3.7/8829=2, 3.0/8881=1 HD3 LYS 84 - HA ALA 77 lone 8 100 - 8 - 3.7/8829=2, 3.0/8881=1 HG12 ILE 22 - HA ALA 77 lone 5 99 - 5 - HG3 ARG 63 - HA ALA 77 lone 3 63 - 5 - Peak 2575 from cnoeabs.peaks (8.60, 4.20, 55.39 ppm; 5.23 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 78 + HA ALA 77 OK 100 100 - 100 - 3.6=100 H GLU 75 - HA ALA 77 OK 34 83 - 41 - 7073/3.0=15, 2583/2.1=12...(9) Peak 2576 from cnoeabs.peaks (7.69, 4.20, 55.39 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.76: * H LYS 80 + HA ALA 77 OK 71 100 - 71 - 7116=28, 7117/3.6=18...(11) H LEU 62 + HA ALA 77 OK 20 73 - 27 - 6824/3.0=8, 7099/3.6=5...(6) Peak 2577 from cnoeabs.peaks (2.05, 4.20, 55.39 ppm; 3.89 A): 4 out of 12 assignments used, quality = 0.93: HG3 GLU 56 + HA ALA 77 OK 62 99 - 63 - 1.8/8804=10, 3.0/8829=10...(16) * HB2 LYS 80 + HA ALA 77 OK 62 100 - 62 - 2634=16, 4.0/2576=15...(14) HB3 ARG 25 + HA ALA 77 OK 33 93 - 35 - 648=5, 8813/2.1=4...(14) HG2 PRO 43 + HA ALA 77 OK 25 92 - 27 - 2.3/8052=5, ~8816=3...(10) HB3 LYS 26 - HA ALA 77 OK 24 100 - 24 - 4.3/7554=3, 1.8/2574=3...(9) HB3 PRO 43 - HA ALA 77 OK 18 63 - 29 - 3.0/8052=5, 4.1/2572=3...(13) HB3 GLU 40 - HA ALA 77 OK 13 98 - 13 - 4.0/8828=2, ~8819=2...(4) HG LEU 41 - HA ALA 77 OK 12 99 - 12 - ~8800=1, 8813/2.1=1...(4) HB3 MET 27 - HA ALA 77 poor 10 87 - 11 - 4.0/7554=4, ~7080=2 HB3 ARG 65 - HA ALA 77 lone 7 96 - 7 - HB2 GLU 72 - HA ALA 77 lone 4 100 - 3 - HG3 GLU 13 - HA ALA 77 lone 3 73 - 4 - Peak 2578 from cnoeabs.peaks (1.94, 4.20, 55.39 ppm; 3.68 A): 5 out of 14 assignments used, quality = 0.91: * HB3 LYS 80 + HA ALA 77 OK 58 100 - 58 - 4.0/2576=14, 1.8/2634=12...(15) HB2 GLU 56 + HA ALA 77 OK 46 76 - 61 - 1.8/8829=10, 3.0/8804=7...(18) HB VAL 81 + HA ALA 77 OK 35 97 - 37 - ~8806=6, 2.1/8906=6...(11) HG3 PRO 43 + HA ALA 77 OK 24 97 - 25 - 2.3/8052=5, 1.8/2577=3...(10) HB2 ARG 25 + HA ALA 77 OK 21 73 - 29 - 1.8/648=4, 4.0/8824=3...(13) HB VAL 69 - HA ALA 77 OK 20 100 - 19 - 2646=4, ~8806=4...(6) HG3 PRO 11 - HA ALA 77 OK 19 100 - 19 - 2.3/8804=3, ~8814=2...(8) HB3 ARG 36 - HA ALA 77 OK 17 85 - 20 - 1.8/8829=3, ~8811=3...(9) HG2 GLU 75 - HA ALA 77 poor 10 83 - 12 - 8774/3.6=5, 5.0/2575=3 QE MET 59 - HA ALA 77 lone 9 99 - 9 - ~7080=1 HB2 GLU 75 - HA ALA 77 poor 8 63 - 13 - 4.0/2575=3, 2491/3.6=2...(5) QE MET 82 - HA ALA 77 lone 7 81 - 8 - ~8815=2, 8812/2.1=1 HB2 ARG 65 - HA ALA 77 lone 6 99 - 6 - HG2 GLU 13 - HA ALA 77 lone 3 73 - 4 - Peak 2579 from cnoeabs.peaks (4.03, 1.67, 20.50 ppm; 3.56 A): 8 out of 10 assignments used, quality = 0.87: * HA PHE 74 + QB ALA 77 OK 39 100 - 39 - 2462=10, 8749/8805=8...(8) HA ALA 79 + QB ALA 77 OK 29 100 - 30 - ~7085=6, ~7104=6...(7) HA THR 30 + QB ALA 77 OK 29 100 - 29 - 2462=7, 2461/2.9=6...(8) HD3 PRO 11 + QB ALA 77 OK 19 100 - 19 - 3.0/8814=3, 7072/2.9=2...(8) HA ILE 33 + QB ALA 77 OK 18 100 - 18 - 7072/2.9=2, 7087/3.6=2...(5) HA ALA 61 + QB ALA 77 OK 17 92 - 19 - 2.1/8810=4, 7072/2.9=3...(5) HA3 GLY 44 + QB ALA 77 OK 13 87 - 14 - 3.0/2580=4, 1536/2.9=3...(4) HA2 GLY 32 + QB ALA 77 OK 11 100 - 11 - 1536/2.9=3, ~7075=2...(4) HA ARG 63 - QB ALA 77 lone 10 100 - 10 - 7072/2.9=1, 3.9/8811=1 HA ALA 48 - QB ALA 77 lone 7 96 - 7 - 2.1/8810=2 Peak 2580 from cnoeabs.peaks (8.00, 1.67, 20.50 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 77 + QB ALA 77 OK 100 100 - 100 - 2.9=100 H TYR 60 - QB ALA 77 OK 29 89 - 32 - 6.5/8822=7, 4.5/8823=5...(9) H GLY 44 - QB ALA 77 OK 20 100 - 20 - 2572/2.1=4, 7091/3.6=3...(9) Peak 2581 from cnoeabs.peaks (4.20, 1.67, 20.50 ppm; 3.23 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 77 + QB ALA 77 OK 100 100 - 100 - 2.1=100 HA ARG 25 - QB ALA 77 OK 24 81 - 30 - 2.9/8823=4, 7082/2.9=3...(14) HB THR 55 - QB ALA 77 OK 21 98 - 21 - 2.1/8808=5, 7082/2.9=3...(6) HA LEU 41 - QB ALA 77 lone 4 60 - 7 - 7092/3.6=1 HA SER 86 - QB ALA 77 lone 4 99 - 4 - Peak 2582 from cnoeabs.peaks (1.67, 1.67, 20.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 77 + QB ALA 77 OK 100 100 - 100 Peak 2583 from cnoeabs.peaks (8.60, 1.67, 20.50 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 78 + QB ALA 77 OK 100 100 - 100 - 3.6=100 H GLU 75 - QB ALA 77 OK 33 83 - 40 - 7073/2.9=10, 3.6/2462=6...(12) Peak 2584 from cnoeabs.peaks (8.60, 3.42, 66.96 ppm; 3.76 A): 3 out of 4 assignments used, quality = 1.00: * H VAL 78 + HA VAL 78 OK 100 100 - 100 - 3.0=100 H VAL 78 + HA VAL 50 OK 49 97 - 51 - 7094=12, 4.0/2606=6...(19) H GLU 75 + HA VAL 78 OK 47 83 - 56 - 2605/3.2=11, 2599/3.2=9...(16) H GLU 75 - HA VAL 50 lone 7 78 - 9 - 2605/2606=1, 8251/8224=1 Peak 2585 from cnoeabs.peaks (3.42, 3.42, 66.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 78 + HA VAL 78 OK 100 100 - 100 HA VAL 50 + HA VAL 50 OK 95 95 - 100 Peak 2586 from cnoeabs.peaks (2.23, 3.42, 66.96 ppm; 3.62 A): 6 out of 18 assignments used, quality = 1.00: * HB VAL 78 + HA VAL 78 OK 100 100 - 100 - 3.0=100 HB VAL 50 + HA VAL 50 OK 95 95 - 100 - 3.0=100 HB2 ARG 16 + HA VAL 50 OK 65 96 - 67 - 1640/3.2=7, 1646/3.2=6...(36) HG2 GLN 71 + HA VAL 78 OK 55 100 - 55 - 2601/3.2=6, 1.8/1775=6...(25) HB VAL 50 + HA VAL 78 OK 53 99 - 54 - 2.1/1639=9, 2.1/1645=9...(18) HB VAL 78 + HA VAL 50 OK 52 97 - 53 - 2.1/2606=10, 2.1/2600=9...(20) HB2 PRO 11 - HA VAL 78 OK 39 85 - 46 - 7107/3.6=4, 2601/3.2=4...(26) HB2 ARG 16 - HA VAL 78 OK 34 100 - 34 - 7095/3.0=4, 7107/3.6=3...(11) HG2 GLN 71 - HA VAL 50 OK 34 97 - 35 - 1.8/1775=4, ~8161=3...(13) HB2 PRO 11 - HA VAL 50 OK 17 80 - 21 - ~8158=2, 2.3/8168=1...(7) HG2 GLU 56 - HA VAL 78 OK 10 73 - 14 - 8814/4.9=3, 7095/3.0=2 HB2 GLU 40 - HA VAL 50 poor 7 66 - 10 - 4.0/2590=1 HG2 GLU 40 - HA VAL 50 lone 6 66 - 9 - ~8161=1 HB2 GLU 40 - HA VAL 78 lone 5 71 - 7 - 4.0/2590=2 HG2 GLU 72 - HA VAL 50 lone 5 82 - 6 - 6633/3.0=1 HG2 GLU 40 - HA VAL 78 lone 5 71 - 6 - 4.9/2590=2 HG2 GLU 72 - HA VAL 78 lone 4 87 - 5 - HG2 GLU 56 - HA VAL 50 lone 4 68 - 6 - Peak 2587 from cnoeabs.peaks (0.91, 3.42, 66.96 ppm; 3.31 A): 2 out of 10 assignments used, quality = 1.00: * QG1 VAL 78 + HA VAL 78 OK 100 100 - 100 - 3.2=100 QG1 VAL 78 + HA VAL 50 OK 48 97 - 49 - 2600=12, 2.1/2606=8...(20) QD1 ILE 33 - HA VAL 78 OK 42 100 - 42 - 2608/3.2=6, 7108/3.6=4...(19) QD1 LEU 41 - HA VAL 78 OK 33 97 - 34 - 7974/3.2=7, 7984/3.0=6...(12) QD1 ILE 19 - HA VAL 50 OK 27 80 - 34 - 7373/3.6=5, 7374/3.0=3...(15) QD1 ILE 19 - HA VAL 78 OK 22 85 - 26 - 7407/3.2=3, 7096/3.0=3...(10) QD1 ILE 33 - HA VAL 50 OK 13 97 - 14 - 8190/3.6=1 QD1 LEU 41 - HA VAL 50 poor 10 92 - 10 - 7984/3.0=1, 3.8/7983=1 QD1 LEU 62 - HA VAL 78 lone 5 83 - 6 - 7096/3.0=1, 7108/3.6=1 QD1 LEU 62 - HA VAL 50 lone 4 78 - 5 - Peak 2588 from cnoeabs.peaks (1.28, 3.42, 66.96 ppm; 3.30 A): 2 out of 12 assignments used, quality = 1.00: * QG2 VAL 78 + HA VAL 78 OK 100 100 - 100 - 3.2=100 QG2 VAL 78 + HA VAL 50 OK 50 97 - 51 - 2606=13, 2.1/2600=8...(21) QG2 THR 30 - HA VAL 78 OK 26 100 - 26 - 2603/3.2=4, 7097/3.0=4...(9) HG2 LYS 37 - HA VAL 78 OK 22 100 - 22 - 7097/3.0=4, 8809/4.9=3...(6) HD3 LYS 51 - HA VAL 78 OK 16 78 - 20 - 2603/3.2=2, 6.2/6645=2...(9) HD2 LYS 51 - HA VAL 78 OK 15 76 - 20 - 6.2/6645=2, 2603/3.2=2...(10) HD3 LYS 51 - HA VAL 50 OK 13 73 - 18 - 6655/3.6=5, 3.0/8174=2...(5) HD2 LYS 51 - HA VAL 50 OK 12 71 - 17 - 6655/3.6=5, 3.0/8174=2...(5) HG2 LYS 37 - HA VAL 50 lone 9 97 - 9 - QG2 THR 30 - HA VAL 50 lone 7 97 - 7 - QG2 THR 70 - HA VAL 78 lone 6 87 - 7 - 2603/3.2=1, 7097/3.0=1 QG2 THR 70 - HA VAL 50 lone 2 82 - 2 - Peak 2589 from cnoeabs.peaks (7.29, 3.42, 66.96 ppm; 4.53 A): 2 out of 6 assignments used, quality = 1.00: * H ALA 79 + HA VAL 78 OK 100 100 - 100 - 3.6=100 H ALA 79 + HA VAL 50 OK 55 97 - 56 - 7106=14, 4.3/2606=8...(17) H ILE 33 - HA VAL 78 OK 30 65 - 47 - 2604/3.2=9, 2610/3.2=9...(12) HE ARG 63 - HA VAL 78 poor 10 85 - 11 - 7098/3.0=3, 2604/3.2=2...(4) H ILE 33 - HA VAL 50 lone 6 61 - 10 - 5.0/2587=1, 2604/2600=1...(5) HE ARG 63 - HA VAL 50 lone 2 80 - 3 - Peak 2590 from cnoeabs.peaks (8.38, 3.42, 66.96 ppm; 4.53 A): 6 out of 6 assignments used, quality = 0.93: * H VAL 81 + HA VAL 78 OK 72 100 - 73 - 7135=20, 7113/3.6=14...(18) H VAL 81 + HA VAL 50 OK 40 97 - 41 - 7135=11, 3.9/2730=7...(11) H ALA 57 + HA VAL 78 OK 31 83 - 37 - 8820/4.9=10, 8845/3.0=7...(11) H GLU 40 + HA VAL 78 OK 23 97 - 24 - 7113/3.6=6, 8845/3.0=4...(8) H GLU 40 + HA VAL 50 OK 14 93 - 15 - 3.6/8166=2, 6527/3.0=1 H ALA 57 + HA VAL 50 OK 13 78 - 16 - 6742/8209=2, ~8339=2...(5) Peak 2591 from cnoeabs.peaks (1.93, 3.42, 66.96 ppm; 3.40 A): 6 out of 26 assignments used, quality = 0.94: * HB VAL 81 + HA VAL 78 OK 47 100 - 47 - 2730=10, 3.9/7135=6...(17) QE MET 82 + HA VAL 78 OK 45 97 - 46 - 8919=7, 8915/3.2=7...(13) HG3 PRO 11 + HA VAL 78 OK 36 92 - 39 - 8862/3.2=4, 66/3.0=3...(23) QE MET 42 + HA VAL 78 OK 35 73 - 48 - 8008=12, 8018/3.2=6...(15) HG3 PRO 43 + HA VAL 78 OK 30 78 - 38 - 1530=7, 1.8/1522=7...(11) QE MET 42 + HA VAL 50 OK 29 68 - 43 - 8008=12, 8020/3.2=9...(13) HB2 PRO 43 - HA VAL 78 OK 27 76 - 35 - 2.3/1530=6, 2.3/1522=6...(12) HG3 PRO 43 - HA VAL 50 OK 26 73 - 35 - 1530=6, 1.8/1522=6...(11) HB VAL 81 - HA VAL 50 OK 25 97 - 26 - 2730=6, 2.1/8891=4...(8) HB2 PRO 43 - HA VAL 50 OK 24 71 - 34 - 2.3/1530=6, 1.8/1514=6...(12) HB3 LYS 80 - HA VAL 78 OK 23 97 - 24 - 4.0/8141=6, 4.7/7135=5...(7) QE MET 82 - HA VAL 50 OK 21 93 - 23 - 8919=4, 3.4/8921=3...(8) HB3 LYS 80 - HA VAL 50 OK 17 92 - 19 - 4.0/8141=4, 4.7/7135=3...(5) HB2 ARG 25 - HA VAL 50 OK 16 90 - 18 - ~655=2, 645/3.0=2...(7) HG3 PRO 11 - HA VAL 50 OK 15 87 - 17 - ~8158=2, 1.8/8168=1 HB2 GLU 56 - HA VAL 78 OK 14 96 - 15 - 8812/4.9=2, 4.4/2590=2 HB2 GLU 56 - HA VAL 50 lone 7 91 - 8 - HB VAL 69 - HA VAL 78 lone 7 98 - 7 - HB3 ARG 36 - HA VAL 78 lone 7 99 - 7 - HB2 ARG 25 - HA VAL 78 lone 6 95 - 7 - 8812/4.9=1 QE MET 59 - HA VAL 78 lone 6 100 - 6 - 8378/8223=1 HB VAL 69 - HA VAL 50 lone 5 94 - 5 - QE MET 59 - HA VAL 50 lone 4 97 - 5 - HB3 ARG 36 - HA VAL 50 lone 4 95 - 5 - 8157/3.2=1 HB2 ARG 65 - HA VAL 78 lone 3 87 - 4 - HB2 ARG 65 - HA VAL 50 lone 2 82 - 2 - Peak 2592 from cnoeabs.peaks (3.73, 2.23, 31.29 ppm; 3.78 A): 4 out of 24 assignments used, quality = 0.96: * HA GLU 75 + HB VAL 78 OK 67 100 - 67 - 8785/2.1=20, 2489=17...(15) HD2 PRO 11 + HB2 PRO 11 OK 53 53 - 100 - 3.0=100 HD2 PRO 11 + HB VAL 78 OK 48 97 - 50 - 8838/2.1=7, 8836/2.1=7...(21) HA VAL 81 + HB VAL 78 OK 48 99 - 48 - 8838/2.1=8, 8836/2.1=7...(15) HD2 PRO 11 - HG2 GLN 71 OK 42 82 - 52 - 3.0/50=6, 2.3/66=5...(24) HA ILE 19 - HB VAL 78 OK 28 97 - 29 - 8838/2.1=5, 8836/2.1=4...(11) HA GLU 75 - HB2 PRO 11 OK 25 58 - 43 - 2489=9, 70/2.3=5...(15) HA VAL 81 - HB2 PRO 11 OK 22 56 - 39 - 70/2.3=5, 30/3.0=4...(18) HA GLU 75 - HG2 GLN 71 OK 18 88 - 21 - 2489=5, 4.1/8784=4...(6) HA ALA 39 - HB VAL 78 OK 12 73 - 16 - 8836/2.1=3, 8838/2.1=2...(8) HA ILE 19 - HG2 GLN 71 OK 12 82 - 15 - 3.2/7387=3, 3.0/7388=3...(5) HA VAL 81 - HG2 GLN 71 OK 12 85 - 14 - ~8893=2, 3.2/9009=1...(5) HA ALA 39 - HB2 PRO 11 poor 9 36 - 24 - 7934=3, 70/2.3=3...(11) HA ARG 36 - HB VAL 78 lone 8 85 - 9 - 8836/2.1=1, 8838/2.1=1 HA ILE 19 - HB2 PRO 11 lone 5 53 - 10 - 54/1.8=1, 70/2.3=1 HA LEU 35 - HG2 GLN 71 lone 4 51 - 9 - ~8690=2, 3.8/8702=2, ~8688=1 HA LEU 35 - HB VAL 78 lone 4 65 - 6 - HA2 GLY 58 - HB2 PRO 11 lone 4 34 - 10 - 70/2.3=2, 30/3.0=1...(4) HA2 GLY 58 - HG2 GLN 71 lone 3 56 - 5 - HA2 GLY 58 - HB VAL 78 lone 3 71 - 4 - HA LEU 35 - HB2 PRO 11 lone 3 31 - 8 - 1065/4.3=2, ~56=2 HA ARG 36 - HB2 PRO 11 lone 3 43 - 6 - HA ARG 36 - HG2 GLN 71 lone 2 69 - 4 - HA ALA 39 - HG2 GLN 71 lone 2 58 - 4 - Peak 2593 from cnoeabs.peaks (8.60, 2.23, 31.29 ppm; 3.42 A): 3 out of 6 assignments used, quality = 0.93: * H VAL 78 + HB VAL 78 OK 83 100 - 83 - 4.0=64, 2605/2.1=22...(7) H GLU 75 + HB VAL 78 OK 42 83 - 51 - 2605/2.1=13, 2599/2.1=9...(11) H VAL 78 + HG2 GLN 71 OK 27 88 - 31 - 7095=7, 4.0/2601=4...(10) H VAL 78 - HB2 PRO 11 OK 17 58 - 29 - 7095=5, 7088/3.0=3...(11) H GLU 75 - HG2 GLN 71 OK 12 67 - 18 - 7033/3.9=5, 5.0/8784=3...(4) H GLU 75 - HB2 PRO 11 OK 11 42 - 26 - 3.0/2489=5, 7044/3.0=3...(11) Peak 2594 from cnoeabs.peaks (3.42, 2.23, 31.29 ppm; 4.30 A): 4 out of 9 assignments used, quality = 1.00: * HA VAL 78 + HB VAL 78 OK 100 100 - 100 - 3.0=100 HA VAL 50 + HB VAL 78 OK 64 99 - 64 - 2606/2.1=12, 2600/2.1=11...(21) HA VAL 78 + HG2 GLN 71 OK 60 88 - 68 - 3.2/2601=8, 1775/1.8=8...(28) HD3 PRO 43 + HB VAL 78 OK 50 99 - 50 - 2600/2.1=11, 2606/2.1=10...(13) HA VAL 50 - HG2 GLN 71 OK 38 85 - 45 - ~8161=5, 1775/1.8=5...(20) HA VAL 78 - HB2 PRO 11 OK 35 58 - 59 - 3.6/7107=6, 3.2/2607=5...(29) HD3 PRO 43 - HB2 PRO 11 OK 22 57 - 39 - 1488/2.3=4, ~53=3...(19) HA VAL 50 - HB2 PRO 11 OK 16 56 - 29 - ~8158=2, 8168/2.3=2...(14) HD3 PRO 43 - HG2 GLN 71 poor 9 86 - 10 - 1775/1.8=2 Peak 2595 from cnoeabs.peaks (2.23, 2.23, 31.29 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * HB VAL 78 + HB VAL 78 OK 100 100 - 100 HG2 GLN 71 + HG2 GLN 71 OK 87 87 - 100 HB2 PRO 11 - HB2 PRO 11 OK 43 43 - 100 Peak 2596 from cnoeabs.peaks (0.91, 2.23, 31.29 ppm; 3.09 A): 3 out of 15 assignments used, quality = 1.00: * QG1 VAL 78 + HB VAL 78 OK 100 100 - 100 - 2.1=100 QD1 ILE 33 + HG2 GLN 71 OK 48 88 - 55 - 7729/3.0=10, 7728/3.9=8...(22) QG1 VAL 78 + HG2 GLN 71 OK 48 88 - 55 - 2601=10, 8850/1.8=7...(25) QD1 ILE 33 - HB VAL 78 OK 43 100 - 43 - 2608/2.1=7, ~8857=4...(19) QD1 LEU 41 - HB VAL 78 OK 36 97 - 37 - 7974/2.1=8, 7984=5...(13) QD1 ILE 33 - HB2 PRO 11 OK 27 58 - 47 - ~8565=7, ~8566=6...(17) QG1 VAL 78 - HB2 PRO 11 OK 25 58 - 42 - 2601=6, 8862/2.3=5...(20) QD1 ILE 19 - HB VAL 78 OK 23 85 - 27 - 2608/2.1=4, ~8857=3...(9) QD1 ILE 19 - HG2 GLN 71 OK 18 69 - 26 - 8682/3.9=3, 7729/3.0=3...(12) QD1 LEU 41 - HG2 GLN 71 poor 10 82 - 12 - 7984=2, 8682/3.9=2...(4) QD1 ILE 19 - HB2 PRO 11 poor 5 43 - 12 - ~8566=2, 7404/2.3=2 QD1 LEU 62 - HB VAL 78 lone 5 83 - 5 - QD1 LEU 41 - HB2 PRO 11 lone 4 53 - 7 - 7984=1 QD1 LEU 62 - HG2 GLN 71 lone 3 67 - 4 - QD1 LEU 62 - HB2 PRO 11 lone 1 42 - 3 - Peak 2597 from cnoeabs.peaks (1.28, 2.23, 31.29 ppm; 3.27 A): 2 out of 18 assignments used, quality = 1.00: * QG2 VAL 78 + HB VAL 78 OK 100 100 - 100 - 2.1=100 QG2 VAL 78 + HG2 GLN 71 OK 49 88 - 55 - 2607=10, 2.1/2601=7...(24) QG2 VAL 78 - HB2 PRO 11 OK 27 58 - 46 - 2607=7, 2.1/2601=5...(21) QG2 THR 30 - HB VAL 78 OK 25 100 - 25 - 2603/2.1=5, ~7653=3...(9) HG2 LYS 37 - HG2 GLN 71 OK 20 88 - 23 - ~7846=3, 8706/3.5=3...(9) HG2 LYS 37 - HB VAL 78 OK 19 100 - 19 - 2603/2.1=3, 7097/4.0=3...(6) QG2 THR 30 - HG2 GLN 71 OK 15 88 - 17 - 2348/5.0=3, 920/3.5=2...(6) HD3 LYS 51 - HB VAL 78 OK 15 78 - 19 - 2603/2.1=3, ~8858=2...(8) HD2 LYS 51 - HB VAL 78 OK 14 76 - 19 - 2603/2.1=3, ~8858=2...(8) QG2 THR 70 - HG2 GLN 71 poor 9 71 - 13 - 2348/5.0=7, 7663/3.0=2 QG2 THR 70 - HB VAL 78 poor 9 87 - 10 - 4.0/6964=3, 2603/2.1=2 QG2 THR 30 - HB2 PRO 11 poor 8 58 - 14 - 7663/1.8=2, 7676/4.3=1...(5) HD3 LYS 51 - HG2 GLN 71 poor 6 63 - 10 - ~8710=2, 8706/3.5=1, ~8706=1 HD2 LYS 51 - HG2 GLN 71 poor 6 60 - 10 - ~8710=2, 8706/3.5=1, ~8706=1 QG2 THR 70 - HB2 PRO 11 lone 3 45 - 7 - 4.0/6964=2 HG2 LYS 37 - HB2 PRO 11 lone 2 58 - 3 - HD3 LYS 51 - HB2 PRO 11 lone 1 39 - 2 - HD2 LYS 51 - HB2 PRO 11 lone 1 37 - 2 - Peak 2598 from cnoeabs.peaks (7.29, 2.23, 31.29 ppm; 3.63 A): 5 out of 9 assignments used, quality = 0.91: * H ALA 79 + HB VAL 78 OK 77 100 - 77 - 4.4=54, 2604/2.1=21...(12) H ALA 79 + HB2 PRO 11 OK 24 58 - 42 - 7107=8, 7110/3.0=4...(19) H ILE 33 + HB VAL 78 OK 23 65 - 36 - 2604/2.1=8, 2610/2.1=7...(11) H ALA 79 + HG2 GLN 71 OK 21 88 - 24 - 7107=6, 4.3/2601=4...(7) H ILE 33 + HG2 GLN 71 OK 16 51 - 32 - ~7721=10, ~7720=5...(11) H ILE 33 - HB2 PRO 11 poor 8 31 - 24 - 6394/1.8=5, ~998=3...(10) HE ARG 63 - HB VAL 78 lone 6 85 - 7 - 2604/2.1=2, 2610/2.1=2 HE ARG 63 - HB2 PRO 11 lone 1 43 - 2 - HE ARG 63 - HG2 GLN 71 lone 1 69 - 1 - Peak 2599 from cnoeabs.peaks (8.60, 0.91, 22.23 ppm; 3.98 A): 2 out of 2 assignments used, quality = 0.99: * H VAL 78 + QG1 VAL 78 OK 99 100 - 99 - 4.0=96, 2605/2.1=28...(9) H GLU 75 + QG1 VAL 78 OK 55 83 - 67 - 2605/2.1=16, ~8785=11...(18) Peak 2600 from cnoeabs.peaks (3.42, 0.91, 22.23 ppm; 3.29 A): 3 out of 3 assignments used, quality = 1.00: * HA VAL 78 + QG1 VAL 78 OK 100 100 - 100 - 3.2=100 HD3 PRO 43 + QG1 VAL 78 OK 48 99 - 49 - 3.8/8853=13, 2606/2.1=7...(18) HA VAL 50 + QG1 VAL 78 OK 46 99 - 47 - 2606/2.1=8, 2587=8...(21) Peak 2601 from cnoeabs.peaks (2.23, 0.91, 22.23 ppm; 2.94 A): 2 out of 9 assignments used, quality = 1.00: * HB VAL 78 + QG1 VAL 78 OK 100 100 - 100 - 2.1=100 HG2 GLN 71 + QG1 VAL 78 OK 49 100 - 49 - 1.8/8850=7, 2607/2.1=5...(25) HB VAL 50 - QG1 VAL 78 OK 32 99 - 33 - 3.0/2600=5, 2607/2.1=4...(16) HB2 PRO 11 - QG1 VAL 78 OK 31 85 - 37 - 2.3/8862=4, 2607/2.1=4...(15) HB2 ARG 16 - QG1 VAL 78 OK 18 100 - 18 - 2607/2.1=2, 7095/4.0=2...(6) HG2 GLU 72 - QG1 VAL 78 lone 5 87 - 6 - 5.1/8717=2 HG2 GLU 56 - QG1 VAL 78 lone 4 73 - 6 - HB2 GLU 40 - QG1 VAL 78 lone 4 71 - 5 - 4.6/6548=2 HG2 GLU 40 - QG1 VAL 78 lone 3 71 - 4 - 4.9/6548=1 Peak 2602 from cnoeabs.peaks (0.91, 0.91, 22.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 78 + QG1 VAL 78 OK 100 100 - 100 Peak 2603 from cnoeabs.peaks (1.28, 0.91, 22.23 ppm; 2.80 A): 1 out of 6 assignments used, quality = 1.00: * QG2 VAL 78 + QG1 VAL 78 OK 100 100 - 100 - 2.1=100 QG2 THR 30 - QG1 VAL 78 OK 25 100 - 25 - 7654=3, 2.1/7653=3...(9) HG2 LYS 37 - QG1 VAL 78 OK 16 100 - 16 - 7097/4.0=2, 2597/2.1=1...(5) HD3 LYS 51 - QG1 VAL 78 OK 13 78 - 17 - 3.0/8846=2, 3.0/8846=2...(4) HD2 LYS 51 - QG1 VAL 78 OK 12 76 - 16 - 3.0/8846=2, 3.0/8846=2...(4) QG2 THR 70 - QG1 VAL 78 poor 9 87 - 10 - 4.0/8677=3, 7654=1 Peak 2604 from cnoeabs.peaks (7.29, 0.91, 22.23 ppm; 3.91 A): 2 out of 3 assignments used, quality = 0.93: * H ALA 79 + QG1 VAL 78 OK 90 100 - 90 - 4.3=78, 7098/4.0=19...(15) H ILE 33 + QG1 VAL 78 OK 35 65 - 54 - 3.0/1002=8, 6398=8...(15) HE ARG 63 - QG1 VAL 78 lone 8 85 - 9 - 2610/2.1=2, 7098/4.0=2...(4) Peak 2605 from cnoeabs.peaks (8.60, 1.28, 24.31 ppm; 3.22 A): 2 out of 2 assignments used, quality = 0.86: * H VAL 78 + QG2 VAL 78 OK 75 100 - 75 - 4.0=51, 2599/2.1=15...(9) H GLU 75 + QG2 VAL 78 OK 43 83 - 52 - 3.0/8785=12, 2599/2.1=8...(17) Peak 2606 from cnoeabs.peaks (3.42, 1.28, 24.31 ppm; 3.31 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 78 + QG2 VAL 78 OK 100 100 - 100 - 3.2=100 HA VAL 50 + QG2 VAL 78 OK 48 99 - 49 - 2588=9, 2600/2.1=8...(21) HD3 PRO 43 - QG2 VAL 78 OK 40 99 - 40 - 2600/2.1=8, 7094/4.0=3...(18) Peak 2607 from cnoeabs.peaks (2.23, 1.28, 24.31 ppm; 3.12 A): 2 out of 9 assignments used, quality = 1.00: * HB VAL 78 + QG2 VAL 78 OK 100 100 - 100 - 2.1=100 HG2 GLN 71 + QG2 VAL 78 OK 50 100 - 50 - 2601/2.1=7, 2597=6...(24) HB VAL 50 - QG2 VAL 78 OK 36 99 - 36 - 3.0/2606=6, 2601/2.1=4...(15) HB2 PRO 11 - QG2 VAL 78 OK 35 85 - 41 - 2601/2.1=4, 3.0/8836=4...(21) HB2 ARG 16 - QG2 VAL 78 OK 20 100 - 20 - 2601/2.1=2, 7095/4.0=2...(7) HG2 GLU 56 - QG2 VAL 78 lone 6 73 - 9 - HB2 GLU 40 - QG2 VAL 78 lone 5 71 - 7 - 4.6/8844=3 HG2 GLU 72 - QG2 VAL 78 lone 5 87 - 6 - 5.1/8714=2 HG2 GLU 40 - QG2 VAL 78 lone 5 71 - 6 - 4.9/8844=3 Peak 2608 from cnoeabs.peaks (0.91, 1.28, 24.31 ppm; 2.80 A): 1 out of 5 assignments used, quality = 1.00: * QG1 VAL 78 + QG2 VAL 78 OK 100 100 - 100 - 2.1=100 QD1 ILE 33 - QG2 VAL 78 OK 43 100 - 43 - 2.1/8857=7, 7747=5...(16) QD1 LEU 41 - QG2 VAL 78 OK 40 97 - 42 - 7974=7, 2.1/7979=7...(15) QD1 ILE 19 - QG2 VAL 78 OK 22 85 - 26 - 2.1/8857=5, 7407=3...(9) QD1 LEU 62 - QG2 VAL 78 lone 5 83 - 6 - Peak 2609 from cnoeabs.peaks (1.28, 1.28, 24.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 78 + QG2 VAL 78 OK 100 100 - 100 Peak 2610 from cnoeabs.peaks (7.29, 1.28, 24.31 ppm; 4.46 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 79 + QG2 VAL 78 OK 100 100 - 100 - 4.3=100 H ILE 33 - QG2 VAL 78 OK 43 65 - 66 - 2604/2.1=11, 7733=10...(18) HE ARG 63 - QG2 VAL 78 poor 10 85 - 11 - 2604/2.1=3, 7098/4.0=2...(4) Peak 2611 from cnoeabs.peaks (7.29, 4.03, 54.67 ppm; 3.53 A): 1 out of 6 assignments used, quality = 1.00: * H ALA 79 + HA ALA 79 OK 100 100 - 100 - 3.0=100 H ALA 79 - HA ALA 48 OK 14 95 - 15 - 7110=3, 2.9/2613=2...(4) H ILE 33 - HA ALA 79 OK 13 65 - 19 - 2619/2.1=2, 5.0/8113=2...(9) HE ARG 63 - HA ALA 79 OK 12 85 - 14 - 2619/2.1=2, 7119/3.6=2...(6) H ILE 33 - HA ALA 48 lone 3 58 - 5 - HE ARG 63 - HA ALA 48 lone 2 76 - 3 - Peak 2612 from cnoeabs.peaks (4.03, 4.03, 54.67 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 79 + HA ALA 79 OK 100 100 - 100 HA ALA 48 + HA ALA 48 OK 93 93 - 100 Peak 2613 from cnoeabs.peaks (1.47, 4.03, 54.67 ppm; 2.80 A): 1 out of 12 assignments used, quality = 1.00: * QB ALA 79 + HA ALA 79 OK 100 100 - 100 - 2.1=100 HG3 LYS 80 - HA ALA 79 OK 17 87 - 20 - 7121/3.6=5, 7111/3.0=3...(7) HB3 ARG 16 - HA ALA 79 OK 12 92 - 13 - 7111/3.0=2, 3.0/2617=1...(4) QB ALA 79 - HA ALA 48 lone 9 95 - 10 - 2620=3, 2.9/2611=2, 3.6/2614=1 QB ALA 45 - HA ALA 79 lone 6 99 - 6 - 7121/3.6=1, 7111/3.0=1 QB ALA 45 - HA ALA 48 lone 5 93 - 6 - 8079/3.6=4 HG3 LYS 80 - HA ALA 48 lone 5 78 - 6 - HG LEU 17 - HA ALA 79 lone 4 76 - 5 - QB ALA 39 - HA ALA 79 lone 4 60 - 6 - 2622/3.6=1, 2619/3.0=1 HB3 ARG 16 - HA ALA 48 lone 3 84 - 4 - 8120/3.6=1 HG LEU 17 - HA ALA 48 lone 1 68 - 1 - QB ALA 39 - HA ALA 48 lone 1 53 - 1 - Peak 2614 from cnoeabs.peaks (7.69, 4.03, 54.67 ppm; 4.52 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 80 + HA ALA 79 OK 100 100 - 100 - 3.6=100 H LYS 80 - HA ALA 48 OK 19 95 - 20 - 7120=4, 7125/2.1=3...(7) H LEU 62 - HA ALA 79 OK 15 73 - 20 - 7112/3.0=5, 2622/2.1=4...(8) H LEU 62 - HA ALA 48 OK 10 65 - 16 - 6828/2.1=3, 3.6/1577=2...(7) Peak 2615 from cnoeabs.peaks (8.34, 4.03, 54.67 ppm; 3.95 A): 3 out of 6 assignments used, quality = 0.55: * H MET 82 + HA ALA 79 OK 43 100 - 43 - 7132/3.6=17, 7155=10...(7) H MET 82 + HA ALA 48 OK 13 95 - 13 - 7155=3, 4.0/2766=2...(5) H ALA 57 + HA ALA 79 OK 10 76 - 14 - 7132/3.6=5, 2.9/8341=2...(4) H LEU 29 - HA ALA 79 lone 7 99 - 7 - 7132/3.6=2 H ALA 57 - HA ALA 48 poor 7 68 - 11 - ~8338=2, ~8453=2...(4) H LEU 29 - HA ALA 48 lone 4 92 - 4 - Peak 2616 from cnoeabs.peaks (2.09, 4.03, 54.67 ppm; 4.49 A): 8 out of 20 assignments used, quality = 0.86: * HB2 MET 82 + HA ALA 79 OK 39 100 - 39 - 4.0/2615=15, 1.8/2766=8...(8) HB3 GLU 13 + HA ALA 79 OK 28 100 - 28 - 2757=3, ~7928=3...(13) HG3 GLU 13 + HA ALA 79 OK 20 87 - 24 - 7260/2.1=4, ~7261=3...(11) HB3 PRO 43 + HA ALA 79 OK 20 93 - 22 - 8865/3.0=3, ~7106=3...(9) HB3 GLU 75 + HA ALA 79 OK 20 76 - 26 - ~8769=8, ~7101=4...(7) HB2 MET 82 + HA ALA 48 OK 17 95 - 18 - 4.0/2615=4, 1.8/2766=4...(6) HB2 LEU 41 + HA ALA 79 OK 16 78 - 20 - 1.8/8866=3, ~7108=3...(8) HG2 PRO 43 + HA ALA 79 OK 12 65 - 18 - ~7106=4, ~8865=2...(7) HB ILE 38 - HA ALA 48 poor 9 80 - 11 - 2.1/8114=2, 3.2/7907=1 HB ILE 38 - HA ALA 79 lone 9 89 - 10 - 2.1/7915=2, 3.2/7907=1 QE MET 27 - HA ALA 79 lone 9 99 - 9 - 7557=1, 7582/8341=1 HB2 LEU 41 - HA ALA 48 poor 8 70 - 11 - ~7986=3, 3.1/8113=2...(4) QE MET 27 - HA ALA 48 lone 7 93 - 8 - 7557=1, 8437/2.1=1 HB3 GLU 13 - HA ALA 48 lone 4 95 - 4 - HB3 ARG 65 - HA ALA 79 lone 4 57 - 6 - HB3 GLU 75 - HA ALA 48 lone 4 68 - 5 - 4.0/7038=2 HB3 PRO 43 - HA ALA 48 lone 3 85 - 4 - HB3 ARG 65 - HA ALA 48 lone 3 50 - 6 - 4.0/8529=1, 4.3/8542=1 HG3 GLU 13 - HA ALA 48 lone 3 78 - 3 - HG2 PRO 43 - HA ALA 48 lone 2 58 - 3 - Peak 2617 from cnoeabs.peaks (2.12, 4.03, 54.67 ppm; 4.38 A): 5 out of 20 assignments used, quality = 0.75: * HB3 MET 82 + HA ALA 79 OK 37 100 - 38 - 4.0/2615=14, 2766=7...(8) HB3 GLU 75 + HA ALA 79 OK 25 97 - 26 - ~8769=8, ~7101=4...(7) HG2 ARG 16 + HA ALA 79 OK 23 92 - 25 - 3.0/2613=3, 3.0/8868=3...(13) HB2 LEU 41 + HA ALA 79 OK 18 97 - 19 - 1.8/8866=3, ~7108=3...(7) HB3 MET 82 + HA ALA 48 OK 16 95 - 16 - 4.0/2615=4, 2766=4...(5) HB2 LEU 41 - HA ALA 48 poor 9 89 - 10 - ~7986=2, 3.1/8113=2...(4) HB3 GLN 83 - HA ALA 79 poor 9 76 - 12 - 4.0/8874=5, ~8937=2...(4) HB2 GLN 83 - HA ALA 79 poor 9 73 - 12 - 4.0/8874=5, ~8937=2...(4) HB ILE 38 - HA ALA 48 lone 8 82 - 10 - 2.1/8114=2, 3.2/7907=1 HB ILE 38 - HA ALA 79 lone 7 90 - 8 - 2.1/7915=2, 3.2/7907=1 HB2 MET 27 - HA ALA 79 lone 5 100 - 5 - HG2 ARG 16 - HA ALA 48 lone 5 84 - 5 - HB3 GLU 75 - HA ALA 48 lone 5 90 - 5 - 4.0/7038=1 HB2 MET 27 - HA ALA 48 lone 4 94 - 4 - QE MET 27 - HA ALA 79 lone 4 65 - 5 - HB3 GLN 83 - HA ALA 48 lone 3 68 - 5 - 4.0/8874=2 HB2 GLN 83 - HA ALA 48 lone 3 65 - 5 - 4.0/8874=2 QE MET 27 - HA ALA 48 lone 3 58 - 5 - HB3 MET 59 - HA ALA 79 lone 3 87 - 3 - HB3 MET 59 - HA ALA 48 lone 1 78 - 2 - Peak 2618 from cnoeabs.peaks (4.07, 1.47, 17.46 ppm; 2.93 A): 2 out of 8 assignments used, quality = 0.59: HA LYS 80 + QB ALA 79 OK 47 87 - 55 - 4.5=27, 7102/2.9=10...(11) * HA MET 76 + QB ALA 79 OK 21 100 - 21 - 7102/2.9=7, 2529=6, 7115/3.6=4 HA3 GLY 47 - QB ALA 79 lone 6 87 - 6 - 7115/3.6=2, 7102/2.9=2 HA LYS 80 - QB ALA 39 poor 5 44 - 12 - 2633/3.6=2, 2628=2...(5) HA MET 76 - QB ALA 39 lone 3 57 - 5 - HB3 SER 24 - QB ALA 79 lone 2 96 - 2 - HA3 GLY 47 - QB ALA 39 lone 1 44 - 2 - HB3 SER 24 - QB ALA 39 lone 0 51 - 1 - Peak 2619 from cnoeabs.peaks (7.29, 1.47, 17.46 ppm; 3.11 A): 1 out of 6 assignments used, quality = 1.00: * H ALA 79 + QB ALA 79 OK 100 100 - 100 - 2.9=100 H ILE 33 - QB ALA 79 poor 7 65 - 11 - 2611/2.1=2, 3.0/2620=2...(4) H ALA 79 - QB ALA 39 poor 7 57 - 12 - 7113/3.6=2, 7111=2, 4.5/2622=1 HE ARG 63 - QB ALA 79 lone 7 85 - 8 - 2611/2.1=2, 7119/3.6=1 H ILE 33 - QB ALA 39 lone 0 31 - 1 - HE ARG 63 - QB ALA 39 lone 0 42 - 1 - Peak 2620 from cnoeabs.peaks (4.03, 1.47, 17.46 ppm; 2.88 A): 1 out of 22 assignments used, quality = 1.00: * HA ALA 79 + QB ALA 79 OK 100 100 - 100 - 2.1=100 HD3 PRO 11 - QB ALA 79 OK 22 100 - 22 - 2.3/8869=3, 7110/2.9=3...(9) HA ILE 33 - QB ALA 79 OK 12 100 - 12 - 7110/2.9=2, 4.2/8872=2 HA ALA 48 - QB ALA 79 OK 11 99 - 11 - 2613=3, 2611/2.9=2, 2614/3.6=1 HD3 PRO 11 - QB ALA 39 poor 7 57 - 13 - 30/2.1=2, ~7934=1...(5) HA PHE 74 - QB ALA 79 lone 7 100 - 7 - 3.6/8873=2, 7110/2.9=1 HA THR 30 - QB ALA 79 lone 6 100 - 6 - 7110/2.9=1 HA3 GLY 44 - QB ALA 79 lone 5 76 - 7 - 3.0/8056=2, ~7103=1, 4.7/8050=1 HA ARG 63 - QB ALA 79 lone 5 99 - 5 - 7110/2.9=1 HA2 GLY 32 - QB ALA 79 lone 5 97 - 5 - 3.5/2619=1 HA ALA 61 - QB ALA 79 lone 4 83 - 5 - 3.6/2622=1 HA ALA 79 - QB ALA 39 lone 4 57 - 7 - 3.6/2622=1, 3.0/2619=1, 2613=1 HA ALA 61 - QB ALA 39 lone 2 41 - 6 - ~7918=2, ~6806=1, ~1981=1 HA PHE 74 - QB ALA 39 lone 2 56 - 3 - ~6517=1 HA ARG 63 - QB ALA 39 lone 1 56 - 2 - HA ILE 33 - QB ALA 39 lone 1 57 - 2 - HA3 GLY 44 - QB ALA 39 lone 1 37 - 2 - HA ALA 48 - QB ALA 39 lone 1 55 - 1 - HB3 SER 24 - QB ALA 79 lone 1 60 - 1 - HA THR 30 - QB ALA 39 lone 0 57 - 1 - HA2 GLY 32 - QB ALA 39 lone 0 53 - 1 - HB3 SER 24 - QB ALA 39 lone 0 28 - 0 - Peak 2621 from cnoeabs.peaks (1.47, 1.47, 17.46 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * QB ALA 79 + QB ALA 79 OK 100 100 - 100 QB ALA 39 - QB ALA 39 OK 28 28 - 100 Peak 2622 from cnoeabs.peaks (7.69, 1.47, 17.46 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 80 + QB ALA 79 OK 100 100 - 100 - 3.6=100 H LYS 80 - QB ALA 39 OK 12 57 - 21 - 7131/3.6=6, 7126=3...(7) H LEU 62 - QB ALA 79 poor 10 73 - 13 - 7112/2.9=3, 2614/2.1=3 H LEU 62 - QB ALA 39 lone 1 35 - 4 - Peak 2623 from cnoeabs.peaks (7.69, 4.09, 58.37 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 80 + HA LYS 80 OK 100 100 - 100 - 2.9=100 H LYS 80 - HA MET 76 OK 38 86 - 45 - 7115=12, 3.6/2618=6...(17) H LEU 62 - HA LYS 80 OK 20 73 - 28 - 2635/3.0=5, 2647/3.0=4...(9) H LEU 62 - HA MET 76 OK 13 57 - 24 - 6824/3.6=5, 6832/3.0=2...(7) Peak 2624 from cnoeabs.peaks (4.09, 4.09, 58.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LYS 80 + HA LYS 80 OK 100 100 - 100 HA MET 76 + HA MET 76 OK 69 69 - 100 Peak 2625 from cnoeabs.peaks (2.05, 4.09, 58.37 ppm; 3.24 A): 1 out of 24 assignments used, quality = 1.00: * HB2 LYS 80 + HA LYS 80 OK 100 100 - 100 - 3.0=100 HB3 LYS 26 - HA LYS 80 OK 40 100 - 40 - 1.8/2630=4, 2.9/2627=4...(20) HB2 LYS 80 - HA MET 76 OK 38 86 - 44 - 2636=9, 1.8/2648=5...(16) HB3 ARG 65 - HA LYS 80 OK 30 96 - 31 - 2159/3.0=3, 2.9/2629=2...(13) HG2 PRO 43 - HA LYS 80 OK 21 92 - 23 - 1520/3.0=2, ~7118=2...(7) HB3 GLU 40 - HA LYS 80 OK 17 98 - 18 - 1359/3.6=4, 4.0/2633=2...(6) HG3 GLU 56 - HA LYS 80 OK 17 99 - 17 - 7140/3.6=3, 7123/2.9=2...(6) HB3 ARG 25 - HA LYS 80 OK 16 93 - 17 - ~2634=1, 649/3.0=1...(4) HB3 MET 27 - HA MET 76 OK 14 69 - 20 - 2.8/2525=3, 2.8/2525=2...(10) HB3 PRO 43 - HA LYS 80 OK 14 63 - 22 - ~7118=2, 2.3/2626=2...(5) HG LEU 41 - HA LYS 80 OK 12 99 - 12 - 5.3/8882=2, ~7985=1, 7140/3.6=1 HB3 LYS 26 - HA MET 76 lone 8 86 - 9 - 4.3/7555=2 HG3 GLU 56 - HA MET 76 lone 7 84 - 9 - 8316/4.3=3, 8304/8399=2 HB3 ARG 25 - HA MET 76 lone 7 76 - 9 - 8797/5.3=2, 8813/4.3=2 HB3 MET 27 - HA LYS 80 lone 6 87 - 7 - 4.0/7555=1 HG3 GLU 13 - HA LYS 80 lone 6 73 - 8 - 7260/3.8=2, 7260/4.5=1 HG LEU 41 - HA MET 76 lone 6 84 - 7 - HB2 GLU 72 - HA LYS 80 lone 4 100 - 4 - HB3 GLU 40 - HA MET 76 lone 4 82 - 4 - HG2 PRO 43 - HA MET 76 lone 3 74 - 4 - 8813/4.3=1 HB2 GLU 72 - HA MET 76 lone 3 86 - 3 - HB3 PRO 43 - HA MET 76 lone 3 48 - 6 - 1515/3.6=2, 8813/4.3=1 HB3 ARG 65 - HA MET 76 lone 3 78 - 3 - HG3 GLU 13 - HA MET 76 lone 1 57 - 2 - Peak 2626 from cnoeabs.peaks (1.94, 4.09, 58.37 ppm; 3.41 A): 2 out of 28 assignments used, quality = 1.00: * HB3 LYS 80 + HA LYS 80 OK 100 100 - 100 - 3.0=100 HB VAL 81 + HA LYS 80 OK 48 97 - 50 - 2731/3.6=13, ~8907=6...(20) HB VAL 69 - HA LYS 80 OK 43 100 - 44 - 2648=7, 2647/2.9=5...(19) HB3 LYS 80 - HA MET 76 OK 41 86 - 47 - 1.8/2636=8, 2648=6...(18) HB2 ARG 65 - HA LYS 80 OK 34 99 - 35 - 2151/3.0=4, 1.8/2625=3...(16) HG3 PRO 43 - HA LYS 80 OK 25 97 - 26 - ~7118=2, 2638/3.0=2...(14) HG3 PRO 11 - HA LYS 80 OK 18 100 - 18 - 8940/4.6=3, 7124/2.9=2...(5) HB3 ARG 36 - HA LYS 80 OK 15 85 - 18 - 2638/3.0=1, 3.0/2629=1...(5) HB2 ARG 25 - HA LYS 80 OK 13 73 - 18 - ~2634=2, 1.8/2625=2...(6) HB2 GLU 56 - HA LYS 80 OK 13 76 - 17 - 7149/3.6=2, 2638/3.0=2...(6) HG3 PRO 11 - HA MET 76 OK 13 85 - 15 - ~7250=3, ~7249=1, ~7055=1 HG2 GLU 75 - HA MET 76 OK 12 65 - 19 - ~7061=8, 7060/3.0=3...(5) HB VAL 81 - HA MET 76 OK 11 80 - 14 - 3.9/7139=3, 2.1/8876=2...(5) QE MET 59 - HA MET 76 lone 8 83 - 10 - 1944/3.9=2, 3.4/2525=1 QE MET 82 - HA LYS 80 lone 8 81 - 10 - 7149/3.6=2, 8914/3.8=1...(4) HB2 GLU 75 - HA MET 76 poor 7 48 - 16 - ~7061=5, ~7059=4...(5) HB VAL 69 - HA MET 76 lone 7 86 - 8 - 2648=1 HG2 GLU 13 - HA LYS 80 lone 6 73 - 9 - 7261/3.8=2, 7261/4.5=1 HG2 GLU 75 - HA LYS 80 lone 5 83 - 6 - 5.0/7062=2 QE MET 59 - HA LYS 80 lone 5 99 - 5 - HB2 ARG 25 - HA MET 76 lone 5 57 - 8 - 4.0/6262=1, 8812/4.3=1 HB2 GLU 75 - HA LYS 80 lone 4 63 - 7 - 4.1/7062=2, ~8879=1 HB2 GLU 56 - HA MET 76 lone 4 59 - 7 - 8319/4.3=2, 8802/3.6=1 HG3 PRO 43 - HA MET 76 lone 3 80 - 4 - HB2 ARG 65 - HA MET 76 lone 3 84 - 4 - HB3 ARG 36 - HA MET 76 lone 3 67 - 4 - QE MET 82 - HA MET 76 lone 2 63 - 3 - HG2 GLU 13 - HA MET 76 lone 1 57 - 3 - Peak 2627 from cnoeabs.peaks (1.40, 4.09, 58.37 ppm; 3.65 A): 3 out of 14 assignments used, quality = 0.99: * HG2 LYS 80 + HA LYS 80 OK 96 100 - 96 - 3.8=86, 1.8/2670=13...(18) HG2 LYS 26 + HA LYS 80 OK 54 98 - 55 - 2659=6, 2639/3.0=6...(27) HG3 LYS 26 + HA LYS 80 OK 54 98 - 55 - 2659=6, 2639/3.0=6...(27) HG2 LYS 80 - HA MET 76 OK 35 86 - 41 - 3.0/2636=7, 2659=5...(14) QB ALA 61 - HA LYS 80 OK 22 100 - 22 - 1986/2.9=3, 3.6/2623=3...(9) QB ALA 48 - HA LYS 80 OK 15 89 - 17 - 2.9/6602=3, 4.7/1565=3...(7) HB3 LEU 20 - HA MET 76 OK 14 52 - 27 - ~394=3, 403/3.0=3...(11) QB ALA 61 - HA MET 76 OK 13 85 - 15 - 8424/3.6=3, 3.6/2623=2...(5) HG2 LYS 26 - HA MET 76 lone 7 82 - 9 - HG3 LYS 26 - HA MET 76 lone 7 82 - 9 - HG LEU 35 - HA LYS 80 lone 7 78 - 9 - 2639/3.0=1 QB ALA 48 - HA MET 76 lone 5 71 - 7 - 2.9/6602=1 HB3 LEU 20 - HA LYS 80 lone 5 68 - 7 - HG LEU 35 - HA MET 76 lone 2 61 - 4 - ~7456=1 Peak 2628 from cnoeabs.peaks (1.45, 4.09, 58.37 ppm; 3.07 A): 3 out of 14 assignments used, quality = 0.91: * HG3 LYS 80 + HA LYS 80 OK 75 100 - 75 - 3.8=51, 7126/2.9=8...(14) QB ALA 79 + HA LYS 80 OK 51 87 - 59 - 4.5=31, 2.9/7102=10...(12) HG3 LYS 80 + HA MET 76 OK 26 86 - 30 - 3.0/2636=5, 2670=4...(9) HG2 LYS 84 - HA LYS 80 OK 19 85 - 22 - 2670=3, 1.8/2670=2...(10) HG3 LYS 84 - HA LYS 80 OK 19 85 - 22 - 2670=3, 1.8/2670=2...(10) QB ALA 79 - HA MET 76 OK 17 69 - 25 - 2618=9, 2.9/7102=7...(4) QB ALA 39 - HA LYS 80 OK 15 97 - 16 - 1342/3.6=3, 3.6/2633=2...(6) HB3 ARG 16 - HA MET 76 OK 12 86 - 15 - 206/3.0=3, ~196=2...(4) HB3 ARG 16 - HA LYS 80 OK 12 100 - 12 - 2640/3.0=1, 7126/2.9=1...(4) QB ALA 45 - HA LYS 80 OK 11 96 - 12 - 8071/4.6=2, 7143/3.6=1...(5) QB ALA 39 - HA MET 76 lone 7 80 - 8 - 7925/3.0=1, 2618=1 QB ALA 45 - HA MET 76 lone 5 78 - 6 - 8071/3.0=1 HG3 LYS 84 - HA MET 76 lone 3 67 - 4 - HG2 LYS 84 - HA MET 76 lone 3 67 - 4 - Peak 2629 from cnoeabs.peaks (1.56, 4.09, 58.37 ppm; 4.61 A): 4 out of 12 assignments used, quality = 1.00: * HD2 LYS 80 + HA LYS 80 OK 100 100 - 100 - 4.6=98, 1.8/2692=20...(21) HG2 ARG 65 + HA LYS 80 OK 57 100 - 57 - 2641/3.0=6, 2697/4.6=6...(29) HG3 ARG 65 + HA LYS 80 OK 57 100 - 57 - 2641/3.0=6, 2697/4.6=6...(29) HD2 LYS 80 + HA MET 76 OK 48 86 - 56 - 2681=12, 1.8/2692=10...(15) HG3 ARG 36 - HA LYS 80 OK 28 89 - 31 - 2641/3.0=3, 2653/3.0=3...(15) HG2 ARG 36 - HA LYS 80 OK 28 89 - 31 - 2641/3.0=3, 2653/3.0=3...(15) HB3 LEU 35 - HA LYS 80 poor 9 71 - 13 - 1087/3.8=1, 2641/3.0=1...(4) HG2 ARG 65 - HA MET 76 lone 5 86 - 5 - HG3 ARG 65 - HA MET 76 lone 5 86 - 5 - HB3 LEU 35 - HA MET 76 lone 4 54 - 7 - ~7456=2 HG3 ARG 36 - HA MET 76 lone 2 71 - 3 - HG2 ARG 36 - HA MET 76 lone 2 71 - 3 - Peak 2630 from cnoeabs.peaks (1.70, 4.09, 58.37 ppm; 3.45 A): 3 out of 12 assignments used, quality = 0.96: * HD3 LYS 80 + HA LYS 80 OK 76 100 - 76 - 4.6=41, 1.8/2681=10...(18) HB2 MET 76 + HA MET 76 OK 71 71 - 100 - 3.0=100 HB2 LYS 26 + HA LYS 80 OK 43 97 - 44 - 707/3.0=6, 1.8/2625=4...(19) HB2 MET 76 - HA LYS 80 OK 37 89 - 42 - 1.8/2541=5, 2532=4...(19) HD3 LYS 80 - HA MET 76 OK 33 86 - 38 - 2692=5, 3.5/2636=5...(12) HG2 ARG 31 - HA MET 76 OK 26 83 - 32 - 957/3.0=4, 960/3.0=3...(12) HB2 MET 42 - HA MET 76 OK 14 76 - 19 - 3.0/2549=2, ~2535=1...(8) HB2 MET 42 - HA LYS 80 OK 13 93 - 14 - 8037/3.8=2, 2642/3.0=2...(6) HG2 ARG 31 - HA LYS 80 OK 10 99 - 10 - 2642/3.0=1, 7128/2.9=1 HB2 LYS 26 - HA MET 76 poor 9 81 - 11 - 4.3/7555=2 HG3 ARG 63 - HA LYS 80 lone 8 100 - 8 - 7128/2.9=1, 2642/3.0=1 HG3 ARG 63 - HA MET 76 lone 5 86 - 6 - Peak 2633 from cnoeabs.peaks (8.38, 4.09, 58.37 ppm; 4.30 A): 1 out of 6 assignments used, quality = 1.00: * H VAL 81 + HA LYS 80 OK 100 100 - 100 - 3.6=100 H GLU 40 - HA LYS 80 OK 40 97 - 41 - 7131/2.9=8, 2645/3.0=8...(12) H VAL 81 - HA MET 76 OK 37 86 - 43 - 7139=11, 8820/4.3=7...(12) H ALA 57 - HA LYS 80 OK 20 83 - 25 - 7131/2.9=6, 2645/3.0=5...(7) H ALA 57 - HA MET 76 OK 11 65 - 16 - 8820/4.3=11 H GLU 40 - HA MET 76 poor 9 81 - 12 - 8820/4.3=2, 3.6/2618=1 Peak 2634 from cnoeabs.peaks (4.20, 2.05, 32.84 ppm; 4.33 A): 5 out of 5 assignments used, quality = 0.88: * HA ALA 77 + HB2 LYS 80 OK 68 100 - 68 - 2576/4.0=19, 2646/1.8=14...(14) HA ARG 25 + HB2 LYS 80 OK 32 81 - 40 - 2646/1.8=6, 3.6/6286=4...(14) HB THR 55 + HB2 LYS 80 OK 24 98 - 25 - 2646/1.8=5, 7134/4.7=4...(8) HA LEU 41 + HB2 LYS 80 OK 22 60 - 37 - 2.9/6546=4, 2646/1.8=4...(14) HA SER 86 + HB2 LYS 80 OK 10 99 - 10 - 2646/1.8=2, 7116/4.0=2...(5) Peak 2635 from cnoeabs.peaks (7.69, 2.05, 32.84 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.95: * H LYS 80 + HB2 LYS 80 OK 95 100 - 95 - 4.0=82, 2647/1.8=21...(20) H LEU 62 - HB2 LYS 80 OK 23 73 - 32 - 2647/1.8=6, 6828/3.0=4...(11) Peak 2636 from cnoeabs.peaks (4.09, 2.05, 32.84 ppm; 3.60 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 - 100 - 3.0=100 HA MET 76 - HB2 LYS 80 OK 43 87 - 50 - 2648/1.8=6, 7115/4.0=5...(18) HA3 GLY 47 - HB2 LYS 80 OK 32 100 - 32 - 8097/1.8=6, 2692/3.5=4...(12) HA ARG 31 - HB2 LYS 80 poor 7 65 - 10 - 2692/3.5=1, 3.9/2642=1 Peak 2637 from cnoeabs.peaks (2.05, 2.05, 32.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 80 + HB2 LYS 80 OK 100 100 - 100 Peak 2638 from cnoeabs.peaks (1.94, 2.05, 32.84 ppm; 2.79 A): 1 out of 14 assignments used, quality = 1.00: * HB3 LYS 80 + HB2 LYS 80 OK 100 100 - 100 - 1.8=100 HB VAL 69 - HB2 LYS 80 OK 37 100 - 37 - 2649=5, 2.1/8877=3...(20) HB2 ARG 65 - HB2 LYS 80 OK 37 99 - 37 - 2151=6, ~2159=2...(13) HB VAL 81 - HB2 LYS 80 OK 32 97 - 33 - 2731/4.7=5, 2.1/9011=4...(17) HG3 PRO 43 - HB2 LYS 80 OK 21 97 - 22 - 1527=3, ~1520=2...(8) HB2 GLU 56 - HB2 LYS 80 OK 15 76 - 20 - 1.8/1855=2, 1847=2...(5) HB2 ARG 25 - HB2 LYS 80 OK 14 73 - 19 - 3.0/2634=2, 640=2...(4) HB3 ARG 36 - HB2 LYS 80 OK 14 85 - 16 - 1847=1, 1.8/1855=1 HG3 PRO 11 - HB2 LYS 80 OK 12 100 - 12 - 8940/3.5=3 HG2 GLU 13 - HB2 LYS 80 lone 7 73 - 9 - 7261/3.0=1, ~7260=1 QE MET 82 - HB2 LYS 80 lone 5 81 - 6 - 8914/3.0=1 QE MET 59 - HB2 LYS 80 lone 3 99 - 3 - HG2 GLU 75 - HB2 LYS 80 lone 2 83 - 3 - HB2 GLU 75 - HB2 LYS 80 lone 1 63 - 2 - Peak 2639 from cnoeabs.peaks (1.40, 2.05, 32.84 ppm; 4.05 A): 3 out of 7 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 - 100 - 3.0=100 HG3 LYS 26 + HB2 LYS 80 OK 75 98 - 77 - 2.9/707=8, 2684/3.5=7...(44) HG2 LYS 26 + HB2 LYS 80 OK 75 98 - 77 - 2.9/707=8, 2684/3.5=7...(44) QB ALA 61 - HB2 LYS 80 OK 29 100 - 29 - 3.6/2635=6, 8438/1.8=3...(11) QB ALA 48 - HB2 LYS 80 OK 17 89 - 19 - 4.7/2636=4, ~6602=2...(10) HG LEU 35 - HB2 LYS 80 OK 14 78 - 17 - 2684/3.5=1, 2695/3.5=1...(6) HB3 LEU 20 - HB2 LYS 80 poor 9 68 - 14 - ~7423=1 Peak 2640 from cnoeabs.peaks (1.45, 2.05, 32.84 ppm; 3.89 A): 2 out of 7 assignments used, quality = 1.00: * HG3 LYS 80 + HB2 LYS 80 OK 100 100 - 100 - 3.0=100 QB ALA 79 + HB2 LYS 80 OK 53 87 - 61 - 3.6/2635=21, 2618/3.0=18...(15) HG2 LYS 84 - HB2 LYS 80 OK 38 85 - 45 - 2685/3.5=4, 2696/3.5=4...(22) HG3 LYS 84 - HB2 LYS 80 OK 38 85 - 45 - 2685/3.5=4, 2696/3.5=4...(22) QB ALA 39 - HB2 LYS 80 OK 26 97 - 27 - 3.6/2645=6, 1342/4.7=4...(11) HB3 ARG 16 - HB2 LYS 80 OK 24 100 - 24 - 2652/1.8=2, 2696/3.5=2...(8) QB ALA 45 - HB2 LYS 80 OK 23 96 - 24 - 8071/3.5=4, 2652/1.8=2...(9) Peak 2641 from cnoeabs.peaks (1.56, 2.05, 32.84 ppm; 5.21 A): 5 out of 6 assignments used, quality = 1.00: * HD2 LYS 80 + HB2 LYS 80 OK 100 100 - 100 - 3.5=100 HG2 ARG 65 + HB2 LYS 80 OK 83 100 - 83 - 2697/3.5=8, 2653/1.8=7...(54) HG3 ARG 65 + HB2 LYS 80 OK 83 100 - 83 - 2697/3.5=8, 2653/1.8=7...(54) HG2 ARG 36 + HB2 LYS 80 OK 46 89 - 51 - 2653/1.8=4, 2697/3.5=4...(31) HG3 ARG 36 + HB2 LYS 80 OK 46 89 - 51 - 2653/1.8=4, 2697/3.5=4...(31) HB3 LEU 35 - HB2 LYS 80 OK 19 71 - 26 - ~1079=2, 1087/3.0=2...(14) Peak 2642 from cnoeabs.peaks (1.70, 2.05, 32.84 ppm; 4.76 A): 3 out of 6 assignments used, quality = 1.00: * HD3 LYS 80 + HB2 LYS 80 OK 100 100 - 100 - 3.5=100 HB2 LYS 26 + HB2 LYS 80 OK 82 97 - 85 - 2687/3.5=9, 2.9/2639=9...(45) HB2 MET 76 + HB2 LYS 80 OK 62 89 - 70 - 3.0/2636=10, 4.2/8797=8...(35) HB2 MET 42 - HB2 LYS 80 OK 37 93 - 40 - 8037/3.0=5, 2654/1.8=4...(17) HG2 ARG 31 - HB2 LYS 80 OK 22 99 - 22 - 2654/1.8=2, 953/3.0=2...(7) HG3 ARG 63 - HB2 LYS 80 OK 19 100 - 19 - 7128/4.0=2, 2654/1.8=2...(9) Peak 2643 from cnoeabs.peaks (2.90, 2.05, 32.84 ppm; 6.01 A): 2 out of 8 assignments used, quality = 1.00: * HE2 LYS 80 + HB2 LYS 80 OK 100 100 - 100 - 5.2=100 HE3 LYS 80 + HB2 LYS 80 OK 96 96 - 100 - 5.2=100 HB2 HIS 68 - HB2 LYS 80 OK 41 92 - 44 - ~8632=10, 2699/3.5=3...(19) HB3 HIS 68 - HB2 LYS 80 OK 40 90 - 45 - ~8632=10, 2699/3.5=3...(19) HE3 LYS 37 - HB2 LYS 80 OK 21 100 - 21 - 3.0/8985=3, 2699/3.5=3...(9) HB3 ASP 73 - HB2 LYS 80 OK 17 96 - 17 - 8729/8877=2, 4.0/7007=1...(7) HE2 LYS 21 - HB2 LYS 80 OK 11 99 - 11 - 2699/3.5=2, 2688/3.5=1 HB2 CYS 54 - HB2 LYS 80 lone 7 100 - 7 - Peak 2644 from cnoeabs.peaks (2.92, 2.05, 32.84 ppm; 6.01 A): 2 out of 8 assignments used, quality = 1.00: * HE3 LYS 80 + HB2 LYS 80 OK 100 100 - 100 - 5.2=100 HE2 LYS 80 + HB2 LYS 80 OK 96 96 - 100 - 5.2=100 HB2 HIS 68 - HB2 LYS 80 OK 28 65 - 43 - ~8632=10, 2699/3.5=3...(19) HB3 HIS 68 - HB2 LYS 80 OK 27 63 - 43 - ~8632=10, 2699/3.5=3...(19) HE3 LYS 37 - HB2 LYS 80 OK 20 93 - 21 - 3.0/8985=3, 2700/3.5=2...(8) HB3 ASP 73 - HB2 LYS 80 OK 11 73 - 16 - 8729/8877=2, 4.0/7007=1...(6) HE2 LYS 21 - HB2 LYS 80 OK 11 100 - 11 - 2700/3.5=2, 2689/3.5=2 HB2 CYS 54 - HB2 LYS 80 lone 7 99 - 7 - Peak 2645 from cnoeabs.peaks (8.38, 2.05, 32.84 ppm; 4.46 A): 2 out of 3 assignments used, quality = 0.98: * H VAL 81 + HB2 LYS 80 OK 96 100 - 96 - 4.7=88, 7138/4.0=27...(12) H GLU 40 + HB2 LYS 80 OK 49 97 - 50 - 6528=8, 2657/1.8=7...(13) H ALA 57 - HB2 LYS 80 OK 30 83 - 37 - 6751=5, 7131/4.0=5...(13) Peak 2646 from cnoeabs.peaks (4.20, 1.94, 32.84 ppm; 4.09 A): 7 out of 10 assignments used, quality = 0.90: * HA ALA 77 + HB3 LYS 80 OK 65 100 - 65 - 2576/4.0=17, 2634/1.8=15...(15) HA ARG 25 + HB3 LYS 80 OK 28 81 - 35 - 2634/1.8=7, 7116/4.0=3...(12) HA ALA 77 + HB VAL 69 OK 23 100 - 23 - ~8806=5, 2578=3...(8) HB THR 55 + HB3 LYS 80 OK 22 98 - 22 - 2634/1.8=5, 7134/4.7=4...(7) HA LEU 41 + HB3 LYS 80 OK 18 60 - 31 - 2634/1.8=5, 8881/3.0=3...(13) HA ARG 25 + HB VAL 69 OK 14 80 - 17 - ~8639=3, ~8642=2...(6) HB THR 55 + HB VAL 69 OK 11 98 - 11 - ~8617=2, 8906/2.1=2...(4) HA SER 86 - HB3 LYS 80 lone 9 99 - 9 - 2634/1.8=2, 7116/4.0=2...(4) HA LEU 41 - HB VAL 69 lone 4 60 - 7 - ~8640=2 HA SER 86 - HB VAL 69 lone 4 99 - 3 - Peak 2647 from cnoeabs.peaks (7.69, 1.94, 32.84 ppm; 3.76 A): 1 out of 4 assignments used, quality = 0.96: * H LYS 80 + HB3 LYS 80 OK 96 100 - 96 - 4.0=82, 2635/1.8=30...(21) H LYS 80 - HB VAL 69 OK 37 100 - 37 - 8875/2.1=6, 7124=6...(11) H LEU 62 - HB3 LYS 80 OK 27 73 - 37 - 2635/1.8=7, 6828/3.0=4...(13) H LEU 62 - HB VAL 69 poor 10 73 - 13 - 8485/2.1=3, 3.6/8438=3...(4) Peak 2648 from cnoeabs.peaks (4.09, 1.94, 32.84 ppm; 3.78 A): 3 out of 8 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 - 100 - 3.0=100 HA LYS 80 + HB VAL 69 OK 49 100 - 49 - 2.9/2647=6, 8876/2.1=5...(19) HA MET 76 + HB3 LYS 80 OK 47 87 - 54 - 2636/1.8=9, 7115/4.0=6...(22) HA3 GLY 47 - HB3 LYS 80 OK 40 100 - 40 - 2636/1.8=7, 8097=7...(13) HA MET 76 - HB VAL 69 lone 9 87 - 10 - 8876/2.1=1 HA3 GLY 47 - HB VAL 69 lone 8 100 - 8 - 8097=2, 8094/2.1=1 HA ARG 31 - HB3 LYS 80 poor 8 65 - 12 - 2636/1.8=2, 2692/3.5=1 HA ARG 31 - HB VAL 69 lone 1 65 - 2 - Peak 2649 from cnoeabs.peaks (2.05, 1.94, 32.84 ppm; 2.80 A): 1 out of 24 assignments used, quality = 1.00: * HB2 LYS 80 + HB3 LYS 80 OK 100 100 - 100 - 1.8=100 HB3 LYS 26 - HB3 LYS 80 OK 41 100 - 41 - ~707=3, 720/3.0=3...(18) HB2 LYS 80 - HB VAL 69 OK 38 100 - 38 - 2638=6, 8877/2.1=3...(20) HB3 ARG 65 - HB3 LYS 80 OK 35 96 - 37 - 2159=5, ~2151=2, ~2638=2...(15) HG2 PRO 43 - HB3 LYS 80 OK 25 92 - 27 - 1520=3, 2.3/1512=2...(8) HG3 GLU 56 - HB3 LYS 80 OK 18 99 - 19 - 8304/8883=1, 7140/4.7=1...(6) HB3 ARG 25 - HB3 LYS 80 OK 18 93 - 20 - 3.0/2646=2, 649=2...(5) HB3 PRO 43 - HB3 LYS 80 OK 16 63 - 26 - 1512=3, 2.3/1520=2...(7) HB3 GLU 40 - HB3 LYS 80 OK 15 98 - 16 - 1359/4.7=2, 4.0/2657=2, ~1354=1 HB3 MET 27 - HB VAL 69 OK 14 87 - 16 - ~8608=2, 810/3.0=2...(6) HG LEU 41 - HB3 LYS 80 OK 13 99 - 13 - 2.1/7985=2, 2159=1...(5) HG3 GLU 56 - HB VAL 69 OK 12 99 - 12 - 8320/2.1=3, ~8321=1 HB3 ARG 65 - HB VAL 69 lone 9 95 - 9 - 2159=1 HG3 GLU 13 - HB3 LYS 80 lone 7 73 - 9 - 7260/3.0=1, ~7261=1 HG2 PRO 43 - HB VAL 69 lone 7 92 - 7 - HB3 LYS 26 - HB VAL 69 lone 6 100 - 6 - HB3 MET 27 - HB3 LYS 80 lone 5 87 - 6 - HB3 ARG 25 - HB VAL 69 lone 5 93 - 5 - HB3 PRO 43 - HB VAL 69 lone 4 63 - 6 - HB2 GLU 72 - HB3 LYS 80 lone 4 100 - 3 - HG LEU 41 - HB VAL 69 lone 2 99 - 2 - HG3 GLU 13 - HB VAL 69 lone 2 73 - 3 - HB3 GLU 40 - HB VAL 69 lone 2 98 - 2 - HB2 GLU 72 - HB VAL 69 lone 1 100 - 1 - Peak 2650 from cnoeabs.peaks (1.94, 1.94, 32.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 80 + HB3 LYS 80 OK 100 100 - 100 HB VAL 69 + HB VAL 69 OK 100 100 - 100 Peak 2651 from cnoeabs.peaks (1.40, 1.94, 32.84 ppm; 3.89 A): 5 out of 14 assignments used, quality = 1.00: * HG2 LYS 80 + HB3 LYS 80 OK 100 100 - 100 - 3.0=100 HG3 LYS 26 + HB3 LYS 80 OK 73 98 - 75 - 2639/1.8=8, 2684/3.5=7...(43) HG2 LYS 26 + HB3 LYS 80 OK 73 98 - 75 - 2639/1.8=8, 2684/3.5=7...(43) HG2 LYS 80 + HB VAL 69 OK 62 100 - 62 - 8609/2.1=11, 8613/2.1=8...(25) QB ALA 61 + HB VAL 69 OK 60 100 - 60 - 8609/2.1=15, 8429/4.4=13...(11) QB ALA 61 - HB3 LYS 80 OK 31 100 - 31 - 3.6/2647=4, 2639/1.8=3...(14) HG2 LYS 26 - HB VAL 69 OK 22 98 - 23 - 8609/2.1=3, 8613/2.1=2...(10) HG3 LYS 26 - HB VAL 69 OK 22 98 - 23 - 8609/2.1=3, 8613/2.1=2...(10) QB ALA 48 - HB3 LYS 80 OK 19 89 - 22 - 4.7/8097=5, 4.7/8099=2...(9) QB ALA 48 - HB VAL 69 OK 17 88 - 19 - 8609/2.1=4, 8429/4.4=4...(7) HG LEU 35 - HB VAL 69 OK 15 78 - 19 - 1091/4.0=5, ~7801=3...(8) HG LEU 35 - HB3 LYS 80 OK 14 78 - 18 - 2639/1.8=2, 2684/3.5=1...(4) HB3 LEU 20 - HB3 LYS 80 poor 9 68 - 13 - 3.1/7423=1, 2639/1.8=1 HB3 LEU 20 - HB VAL 69 poor 8 68 - 11 - 8609/2.1=2, 8607/3.0=2 Peak 2652 from cnoeabs.peaks (1.45, 1.94, 32.84 ppm; 3.98 A): 3 out of 14 assignments used, quality = 1.00: * HG3 LYS 80 + HB3 LYS 80 OK 100 100 - 100 - 3.0=100 HG3 LYS 80 + HB VAL 69 OK 56 100 - 57 - ~8609=8, ~8607=6...(22) QB ALA 79 + HB3 LYS 80 OK 54 87 - 62 - 2618/3.0=19, 3.6/2647=16...(15) HG3 LYS 84 - HB3 LYS 80 OK 41 85 - 48 - 2640/1.8=5, 2685/3.5=4...(20) HG2 LYS 84 - HB3 LYS 80 OK 41 85 - 48 - 2640/1.8=5, 2685/3.5=4...(20) QB ALA 39 - HB3 LYS 80 OK 27 97 - 28 - 3.6/2657=4, 1342/4.7=4...(11) HB3 ARG 16 - HB3 LYS 80 OK 25 100 - 25 - 2640/1.8=3, 2696/3.5=2...(10) QB ALA 45 - HB3 LYS 80 OK 24 96 - 25 - 8071/3.5=4, 2640/1.8=3...(11) QB ALA 79 - HB VAL 69 OK 13 87 - 15 - 3.6/2647=6, 4.5/2648=4...(4) QB ALA 45 - HB VAL 69 OK 11 95 - 12 - 8073/2.1=4, 8073/2.1=3 QB ALA 39 - HB VAL 69 lone 8 96 - 8 - ~8618=2 HB3 ARG 16 - HB VAL 69 lone 6 100 - 6 - HG3 LYS 84 - HB VAL 69 lone 5 85 - 6 - HG2 LYS 84 - HB VAL 69 lone 5 85 - 6 - Peak 2653 from cnoeabs.peaks (1.56, 1.94, 32.84 ppm; 4.79 A): 4 out of 12 assignments used, quality = 1.00: * HD2 LYS 80 + HB3 LYS 80 OK 100 100 - 100 - 3.5=100 HG3 ARG 65 + HB3 LYS 80 OK 79 100 - 79 - 2697/3.5=8, 2641/1.8=8...(50) HG2 ARG 65 + HB3 LYS 80 OK 79 100 - 79 - 2697/3.5=8, 2641/1.8=8...(50) HD2 LYS 80 + HB VAL 69 OK 67 100 - 67 - ~8609=8, 1.8/2654=6...(28) HG3 ARG 36 - HB3 LYS 80 OK 43 89 - 48 - 2641/1.8=4, 2697/3.5=3...(25) HG2 ARG 36 - HB3 LYS 80 OK 43 89 - 48 - 2641/1.8=4, 2697/3.5=3...(25) HB3 LEU 35 - HB3 LYS 80 OK 19 71 - 27 - 1087/3.0=2, 3.8/2316=2...(13) HB3 LEU 35 - HB VAL 69 OK 18 71 - 26 - 1083/4.0=6, 3.8/2316=5...(10) HG3 ARG 65 - HB VAL 69 OK 18 100 - 18 - 8534/3.0=2, 3.9/2141=2...(7) HG2 ARG 65 - HB VAL 69 OK 18 100 - 18 - 8534/3.0=2, 3.9/2141=2...(7) HG3 ARG 36 - HB VAL 69 OK 11 88 - 12 - 4.9/6451=1 HG2 ARG 36 - HB VAL 69 OK 11 88 - 12 - 4.9/6451=1 Peak 2654 from cnoeabs.peaks (1.70, 1.94, 32.84 ppm; 4.62 A): 4 out of 12 assignments used, quality = 1.00: * HD3 LYS 80 + HB3 LYS 80 OK 100 100 - 100 - 3.5=100 HB2 LYS 26 + HB3 LYS 80 OK 76 97 - 79 - 2642/1.8=10, 2687/3.5=9...(38) HD3 LYS 80 + HB VAL 69 OK 65 100 - 65 - ~8609=7, 2694=7...(28) HB2 MET 76 + HB3 LYS 80 OK 59 89 - 67 - 2532/3.0=7, 2642/1.8=7...(36) HB2 MET 42 - HB3 LYS 80 OK 36 93 - 38 - 8037/3.0=5, 2642/1.8=4...(16) HG2 ARG 31 - HB3 LYS 80 OK 21 99 - 21 - 2642/1.8=3, 953/3.0=2...(7) HG3 ARG 63 - HB3 LYS 80 OK 20 100 - 19 - 2642/1.8=2, 7128/4.0=2...(8) HB2 LYS 26 - HB VAL 69 OK 15 97 - 16 - ~8609=2, ~8613=2...(5) HB2 MET 76 - HB VAL 69 poor 9 88 - 10 - 8789/8883=1, 3.0/2648=1 HB2 MET 42 - HB VAL 69 lone 8 93 - 8 - ~8321=1 HG3 ARG 63 - HB VAL 69 lone 3 100 - 3 - HG2 ARG 31 - HB VAL 69 lone 3 98 - 3 - Peak 2655 from cnoeabs.peaks (2.90, 1.94, 32.84 ppm; 5.39 A): 7 out of 16 assignments used, quality = 1.00: * HE2 LYS 80 + HB3 LYS 80 OK 100 100 - 100 - 5.2=100 HE3 LYS 80 + HB3 LYS 80 OK 96 96 - 100 - 5.2=100 HB3 ASP 73 + HB VAL 69 OK 79 95 - 83 - 8742/4.4=33, 8724/3.0=22...(10) HB2 HIS 68 + HB VAL 69 OK 73 92 - 80 - ~8631=30, 3.0/8632=26...(12) HB3 HIS 68 + HB VAL 69 OK 72 90 - 80 - ~8631=30, 3.0/8632=26...(12) HE2 LYS 80 + HB VAL 69 OK 51 100 - 52 - 3.0/2654=6, 3.0/2683=6...(18) HE3 LYS 80 + HB VAL 69 OK 48 95 - 51 - 3.0/2654=6, 3.0/2683=6...(18) HB2 HIS 68 - HB3 LYS 80 OK 43 92 - 47 - 3.0/8632=11, 4.6/2316=7...(19) HB3 HIS 68 - HB3 LYS 80 OK 42 90 - 47 - 3.0/8632=11, 4.6/2316=7...(19) HB3 ASP 73 - HB3 LYS 80 OK 18 96 - 19 - 8742/2321=4, 8724/2312=2...(6) HE3 LYS 37 - HB3 LYS 80 OK 17 100 - 17 - 2699/3.5=2, ~8985=2...(6) HE2 LYS 21 - HB VAL 69 OK 17 99 - 17 - ~7454=4, 8624/3.0=3...(5) HB2 CYS 54 - HB VAL 69 OK 15 100 - 15 - ~8265=7, 8623/2.1=2...(5) HE2 LYS 21 - HB3 LYS 80 OK 10 99 - 10 - 2699/3.5=1, 2688/3.5=1 HE3 LYS 37 - HB VAL 69 lone 10 100 - 10 - 8658/4.4=1, 6937/4.0=1 HB2 CYS 54 - HB3 LYS 80 lone 6 100 - 6 - Peak 2656 from cnoeabs.peaks (2.92, 1.94, 32.84 ppm; 5.39 A): 7 out of 16 assignments used, quality = 1.00: * HE3 LYS 80 + HB3 LYS 80 OK 100 100 - 100 - 5.2=100 HE2 LYS 80 + HB3 LYS 80 OK 96 96 - 100 - 5.2=100 HB3 ASP 73 + HB VAL 69 OK 56 73 - 77 - 8742/4.4=25, ~8625=17...(10) HB2 HIS 68 + HB VAL 69 OK 51 65 - 78 - ~8631=30, 3.0/8632=26...(12) HE3 LYS 80 + HB VAL 69 OK 49 100 - 49 - 3.0/2654=6, 3.0/2683=6...(17) HB3 HIS 68 + HB VAL 69 OK 49 63 - 78 - ~8631=30, 3.0/8632=26...(12) HE2 LYS 80 + HB VAL 69 OK 46 95 - 48 - 3.0/2654=6, 3.0/2683=6...(17) HB2 HIS 68 - HB3 LYS 80 OK 30 65 - 45 - 3.0/8632=11, 4.6/2316=7...(19) HB3 HIS 68 - HB3 LYS 80 OK 28 63 - 45 - 3.0/8632=11, 4.6/2316=7...(19) HE3 LYS 37 - HB3 LYS 80 OK 16 93 - 17 - 2700/3.5=2, 2644/1.8=2...(6) HE2 LYS 21 - HB VAL 69 OK 15 100 - 15 - ~7454=4, 7453/3.0=2...(5) HB2 CYS 54 - HB VAL 69 OK 12 99 - 12 - ~8265=7 HB3 ASP 73 - HB3 LYS 80 OK 12 73 - 16 - 8742/2321=3, 2643/1.8=2...(6) HE2 LYS 21 - HB3 LYS 80 OK 11 100 - 11 - 2700/3.5=2, 2689/3.5=1 HE3 LYS 37 - HB VAL 69 lone 7 93 - 8 - 8658/4.4=1 HB2 CYS 54 - HB3 LYS 80 lone 6 99 - 6 - Peak 2657 from cnoeabs.peaks (8.38, 1.94, 32.84 ppm; 3.47 A): 5 out of 6 assignments used, quality = 0.91: * H VAL 81 + HB3 LYS 80 OK 69 100 - 69 - 4.7=41, 7138/4.0=17...(11) H VAL 81 + HB VAL 69 OK 33 100 - 33 - 7151/2.1=6, 7141=5...(12) H ALA 57 + HB VAL 69 OK 28 83 - 34 - ~8616=11, ~8614=9...(7) H GLU 40 + HB3 LYS 80 OK 27 97 - 27 - 2645/1.8=6, 7131/4.0=4...(8) H ALA 57 + HB3 LYS 80 OK 16 83 - 19 - 2645/1.8=4, 7131/4.0=3...(7) H GLU 40 - HB VAL 69 lone 5 97 - 5 - Peak 2658 from cnoeabs.peaks (7.69, 1.40, 24.46 ppm; 4.91 A): 3 out of 6 assignments used, quality = 1.00: * H LYS 80 + HG2 LYS 80 OK 100 100 - 100 - 5.0=96, 2635/3.0=34...(23) H LYS 80 + HG2 LYS 26 OK 49 77 - 63 - 7125=10, 7125/1.8=9...(19) H LYS 80 + HG3 LYS 26 OK 49 77 - 63 - 7125=10, 7125/1.8=9...(19) H LEU 62 - HG2 LYS 80 OK 44 73 - 59 - 2635/3.0=8, 2680/3.0=8...(19) H LEU 62 - HG2 LYS 26 OK 11 50 - 22 - 4.6/8490=2, 6828/1.8=2...(9) H LEU 62 - HG3 LYS 26 OK 11 50 - 22 - 4.6/8490=2, 6828/1.8=2...(9) Peak 2659 from cnoeabs.peaks (4.09, 1.40, 24.46 ppm; 3.90 A): 3 out of 12 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 - 100 - 3.8=100 HA LYS 80 + HG2 LYS 26 OK 47 77 - 61 - 2627=8, 3.0/2639=7...(27) HA LYS 80 + HG3 LYS 26 OK 47 77 - 61 - 2627=8, 3.0/2639=7...(27) HA MET 76 - HG2 LYS 80 OK 40 87 - 46 - 2636/3.0=7, 2692/3.0=6...(15) HA3 GLY 47 - HG2 LYS 80 OK 39 100 - 39 - 8097/3.0=6, 2636/3.0=6...(11) HA ARG 31 - HG2 LYS 80 poor 8 65 - 11 - 2692/3.0=2, 2681/3.0=1...(4) HA3 GLY 47 - HG2 LYS 26 lone 7 77 - 10 - 1573/4.7=2 HA3 GLY 47 - HG3 LYS 26 lone 7 77 - 10 - 1573/4.7=2 HA MET 76 - HG3 LYS 26 poor 6 61 - 11 - 2627=1 HA MET 76 - HG2 LYS 26 poor 6 61 - 11 - 2627=1 HA ARG 31 - HG2 LYS 26 lone 1 43 - 3 - HA ARG 31 - HG3 LYS 26 lone 1 43 - 3 - Peak 2660 from cnoeabs.peaks (2.05, 1.40, 24.46 ppm; 3.38 A): 7 out of 36 assignments used, quality = 1.00: * HB2 LYS 80 + HG2 LYS 80 OK 100 100 - 100 - 3.0=100 HB3 LYS 26 + HG2 LYS 26 OK 77 77 - 100 - 2.9=100 HB3 LYS 26 + HG3 LYS 26 OK 77 77 - 100 - 2.9=100 HB3 LYS 26 + HG2 LYS 80 OK 54 100 - 55 - 721=8, 1.8/709=5...(27) HB2 LYS 80 + HG2 LYS 26 OK 50 77 - 65 - 2639=7, 2639/1.8=6...(37) HB2 LYS 80 + HG3 LYS 26 OK 50 77 - 65 - 2639=7, 2639/1.8=6...(37) HB3 ARG 65 + HG2 LYS 80 OK 45 96 - 48 - 2159/3.0=4, 2.9/2664=3...(23) HG2 PRO 43 - HG2 LYS 80 OK 25 92 - 28 - 1520/3.0=3, 2693/3.0=2...(14) HB3 ARG 25 - HG2 LYS 80 OK 24 93 - 26 - 1.8/7539=2, 4.4/6288=2...(11) HG3 GLU 56 - HG2 LYS 80 OK 23 99 - 23 - 8326/3.0=2, 8316/3.0=2...(7) HB3 GLU 40 - HG2 LYS 80 OK 19 98 - 20 - ~7952=2, ~7954=2...(10) HB3 PRO 43 - HG2 LYS 80 OK 17 63 - 28 - ~8050=3, 1512/3.0=2...(8) HB3 ARG 25 - HG3 LYS 26 OK 17 67 - 25 - 4.4/6287=5, 4.0/7534=2...(9) HB3 ARG 25 - HG2 LYS 26 OK 17 67 - 25 - 4.4/6287=5, 4.0/7534=2...(9) HG LEU 41 - HG2 LYS 80 OK 16 99 - 16 - 2.1/7986=3, 3.7/8880=2...(6) HG3 GLU 13 - HG2 LYS 80 poor 10 73 - 13 - ~7261=2, 7260/1.8=2 HG3 GLU 56 - HG2 LYS 26 poor 9 75 - 12 - 8316/3.0=1, 8316/2.9=1 HG3 GLU 56 - HG3 LYS 26 poor 9 75 - 12 - 8316/3.0=1, 8316/2.9=1 HB3 MET 27 - HG3 LYS 26 poor 8 61 - 13 - 4.0/6299=3, 6279/4.7=2...(5) HB3 MET 27 - HG2 LYS 26 poor 8 61 - 13 - 4.0/6299=3, 6279/4.7=2...(5) HB3 MET 27 - HG2 LYS 80 lone 7 87 - 8 - 4.0/6299=2 HB2 GLU 72 - HG2 LYS 80 lone 5 100 - 5 - HB3 ARG 65 - HG2 LYS 26 lone 5 70 - 7 - 4.3/8540=1 HB3 ARG 65 - HG3 LYS 26 lone 5 70 - 7 - 4.3/8540=1 HG LEU 41 - HG2 LYS 26 lone 5 75 - 7 - HG LEU 41 - HG3 LYS 26 lone 5 75 - 7 - HG2 PRO 43 - HG2 LYS 26 lone 4 66 - 6 - HG2 PRO 43 - HG3 LYS 26 lone 4 66 - 6 - HB3 GLU 40 - HG2 LYS 26 lone 4 73 - 5 - HB3 GLU 40 - HG3 LYS 26 lone 4 73 - 5 - HB2 GLU 72 - HG3 LYS 26 lone 3 77 - 3 - HB2 GLU 72 - HG2 LYS 26 lone 3 77 - 3 - HB3 PRO 43 - HG3 LYS 26 lone 2 41 - 5 - HB3 PRO 43 - HG2 LYS 26 lone 2 41 - 5 - HG3 GLU 13 - HG2 LYS 26 lone 1 50 - 2 - HG3 GLU 13 - HG3 LYS 26 lone 1 50 - 2 - Peak 2661 from cnoeabs.peaks (1.94, 1.40, 24.46 ppm; 3.77 A): 6 out of 42 assignments used, quality = 1.00: * HB3 LYS 80 + HG2 LYS 80 OK 100 100 - 100 - 3.0=100 HB VAL 69 + HG2 LYS 80 OK 61 100 - 61 - 2.1/8609=11, 2.1/8613=8...(25) HB3 LYS 80 + HG2 LYS 26 OK 57 77 - 74 - 1.8/2639=8, 3.5/2684=7...(43) HB3 LYS 80 + HG3 LYS 26 OK 57 77 - 74 - 1.8/2639=8, 3.5/2684=7...(43) HB2 ARG 65 + HG2 LYS 80 OK 55 99 - 56 - 2151/3.0=5, 2.9/2664=4...(28) HB VAL 81 + HG2 LYS 80 OK 50 97 - 52 - 2.1/8899=9, 3.9/7142=5...(21) HG3 PRO 43 - HG2 LYS 80 OK 30 97 - 31 - 2638/3.0=3, 2683/3.0=2...(18) HB3 ARG 36 - HG2 LYS 80 OK 25 85 - 29 - ~1125=3, 3.0/2664=2...(10) HB2 ARG 25 - HG2 LYS 80 OK 22 73 - 31 - 4.4/6287=2, ~2634=2...(18) HG3 PRO 11 - HG2 LYS 80 OK 22 100 - 22 - 8940/3.0=6, 2638/3.0=2...(6) HB2 GLU 56 - HG2 LYS 80 OK 21 76 - 27 - 2638/3.0=2, ~8326=2...(10) HB VAL 69 - HG3 LYS 26 OK 18 77 - 23 - 2.1/8609=3, 2.1/8613=2...(10) HB VAL 69 - HG2 LYS 26 OK 18 77 - 23 - 2.1/8609=3, 2.1/8613=2...(10) HB2 ARG 25 - HG3 LYS 26 OK 14 50 - 28 - 4.4/6288=6, 4.0/7534=3...(12) HB2 ARG 25 - HG2 LYS 26 OK 14 50 - 28 - 4.4/6287=6, 4.0/7534=3...(12) HG2 GLU 13 - HG2 LYS 80 OK 12 73 - 17 - ~7260=3, 7261/1.8=3, ~7263=1 HB VAL 81 - HG2 LYS 26 OK 12 71 - 17 - 3.9/7142=3, 2.1/8899=2...(6) HB VAL 81 - HG3 LYS 26 OK 12 71 - 17 - 3.9/7142=3, 2.1/8899=2...(6) QE MET 82 - HG2 LYS 80 poor 8 81 - 10 - 8914/1.8=3 HB2 GLU 56 - HG2 LYS 26 poor 7 51 - 15 - 8319/3.0=1, 8319/3.0=1 HB2 GLU 56 - HG3 LYS 26 poor 7 51 - 15 - 8319/3.0=1, 8319/3.0=1 HB2 ARG 65 - HG3 LYS 26 lone 7 75 - 9 - 4.3/8540=2 HB2 ARG 65 - HG2 LYS 26 lone 7 75 - 9 - 4.3/8540=2 QE MET 59 - HG2 LYS 80 lone 6 99 - 6 - HG2 GLU 75 - HG2 LYS 80 lone 5 83 - 5 - HG3 PRO 43 - HG2 LYS 26 lone 4 71 - 6 - HG3 PRO 43 - HG3 LYS 26 lone 4 71 - 6 - HG3 PRO 11 - HG3 LYS 26 lone 4 77 - 5 - HG3 PRO 11 - HG2 LYS 26 lone 4 77 - 5 - HB3 ARG 36 - HG3 LYS 26 lone 3 59 - 5 - HB3 ARG 36 - HG2 LYS 26 lone 3 59 - 5 - HB2 GLU 75 - HG2 LYS 80 lone 3 63 - 5 - QE MET 82 - HG2 LYS 26 lone 3 55 - 5 - 8924/4.0=2 QE MET 82 - HG3 LYS 26 lone 3 55 - 5 - 8924/4.0=2 QE MET 59 - HG3 LYS 26 lone 2 74 - 3 - QE MET 59 - HG2 LYS 26 lone 2 74 - 3 - HG2 GLU 13 - HG2 LYS 26 lone 1 50 - 3 - HG2 GLU 13 - HG3 LYS 26 lone 1 50 - 3 - HG2 GLU 75 - HG3 LYS 26 lone 1 57 - 2 - HG2 GLU 75 - HG2 LYS 26 lone 1 57 - 2 - HB2 GLU 75 - HG2 LYS 26 lone 1 41 - 1 - HB2 GLU 75 - HG3 LYS 26 lone 1 41 - 1 - Peak 2662 from cnoeabs.peaks (1.40, 1.40, 24.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 LYS 80 + HG2 LYS 80 OK 100 100 - 100 HG3 LYS 26 + HG3 LYS 26 OK 73 73 - 100 HG2 LYS 26 + HG2 LYS 26 OK 73 73 - 100 Peak 2663 from cnoeabs.peaks (1.45, 1.40, 24.46 ppm; 2.40 A): 1 out of 21 assignments used, quality = 1.00: * HG3 LYS 80 + HG2 LYS 80 OK 100 100 - 100 - 1.8=100 HG3 LYS 80 - HG3 LYS 26 OK 23 77 - 31 - 3.0/2684=3, 3.0/2695=3...(10) HG3 LYS 80 - HG2 LYS 26 OK 23 77 - 31 - 3.0/2684=3, 3.0/2695=3...(10) QB ALA 79 - HG2 LYS 80 OK 16 87 - 19 - 2618/3.8=5, 3.6/7125=3...(9) HG3 LYS 84 - HG2 LYS 80 OK 14 85 - 17 - 2685/3.0=2, 2696/3.0=2 HG2 LYS 84 - HG2 LYS 80 OK 14 85 - 17 - 2685/3.0=2, 2696/3.0=2 HG2 LYS 84 - HG2 LYS 26 OK 12 59 - 21 - 2.9/8998=1, 2.9/8999=1 HG2 LYS 84 - HG3 LYS 26 OK 12 59 - 21 - 2.9/8998=1, 2.9/8999=1 HG3 LYS 84 - HG3 LYS 26 OK 12 59 - 21 - 2.9/8998=1, 2.9/8999=1 HG3 LYS 84 - HG2 LYS 26 OK 12 59 - 21 - 2.9/8998=1, 2.9/8999=1 QB ALA 45 - HG2 LYS 80 lone 8 96 - 8 - 8071/3.0=1 HB3 ARG 16 - HG2 LYS 80 lone 7 100 - 7 - QB ALA 39 - HG2 LYS 80 lone 7 97 - 7 - QB ALA 45 - HG2 LYS 26 lone 7 70 - 9 - 8071/2.9=1, 1545/4.0=1 QB ALA 45 - HG3 LYS 26 lone 7 70 - 9 - 8071/2.9=1, 1545/4.0=1 QB ALA 79 - HG2 LYS 26 lone 2 61 - 4 - 3.6/7125=1, 4.5/2627=1 QB ALA 79 - HG3 LYS 26 lone 2 61 - 4 - 3.6/7125=1, 4.5/2627=1 HB3 ARG 16 - HG3 LYS 26 lone 2 77 - 2 - HB3 ARG 16 - HG2 LYS 26 lone 2 77 - 2 - QB ALA 39 - HG3 LYS 26 lone 1 71 - 1 - QB ALA 39 - HG2 LYS 26 lone 1 71 - 1 - Peak 2664 from cnoeabs.peaks (1.56, 1.40, 24.46 ppm; 3.13 A): 3 out of 18 assignments used, quality = 1.00: * HD2 LYS 80 + HG2 LYS 80 OK 100 100 - 100 - 3.0=100 HD2 LYS 80 + HG2 LYS 26 OK 47 77 - 61 - 2684=10, 2684/1.8=7...(30) HD2 LYS 80 + HG3 LYS 26 OK 47 77 - 61 - 2684=10, 2684/1.8=7...(30) HG2 ARG 65 - HG2 LYS 80 OK 43 100 - 44 - 2697/3.0=5, 2675/1.8=4...(20) HG3 ARG 65 - HG2 LYS 80 OK 43 100 - 44 - 2697/3.0=5, 2675/1.8=4...(20) HG3 ARG 36 - HG2 LYS 80 OK 20 89 - 22 - 2675/1.8=2, 2697/3.0=2...(6) HG2 ARG 36 - HG2 LYS 80 OK 20 89 - 22 - 2675/1.8=2, 2697/3.0=2...(6) HB3 LEU 35 - HG2 LYS 80 poor 10 71 - 14 - 1.8/1079=1, 1087=1, 3.1/1111=1 HB3 LEU 35 - HG2 LYS 26 poor 6 48 - 13 - 1.8/1079=1, 1087/1.8=1...(6) HB3 LEU 35 - HG3 LYS 26 poor 6 48 - 13 - 1.8/1079=1, 1087/1.8=1...(6) HG2 ARG 65 - HG3 LYS 26 lone 4 77 - 5 - HG2 ARG 65 - HG2 LYS 26 lone 4 77 - 5 - HG3 ARG 65 - HG3 LYS 26 lone 4 77 - 5 - HG3 ARG 65 - HG2 LYS 26 lone 4 77 - 5 - HG2 ARG 36 - HG2 LYS 26 lone 1 63 - 2 - HG3 ARG 36 - HG2 LYS 26 lone 1 63 - 2 - HG3 ARG 36 - HG3 LYS 26 lone 1 63 - 2 - HG2 ARG 36 - HG3 LYS 26 lone 1 63 - 2 - Peak 2665 from cnoeabs.peaks (1.70, 1.40, 24.46 ppm; 3.37 A): 6 out of 18 assignments used, quality = 1.00: * HD3 LYS 80 + HG2 LYS 80 OK 100 100 - 100 - 3.0=100 HB2 LYS 26 + HG2 LYS 26 OK 72 72 - 100 - 2.9=100 HB2 LYS 26 + HG3 LYS 26 OK 72 72 - 100 - 2.9=100 HB2 LYS 26 + HG2 LYS 80 OK 51 97 - 53 - 709=7, 2687/3.0=7...(26) HD3 LYS 80 + HG2 LYS 26 OK 50 77 - 66 - 2695=11, 1.8/2684=8...(32) HD3 LYS 80 + HG3 LYS 26 OK 50 77 - 66 - 2695=11, 1.8/2684=8...(32) HB2 MET 76 - HG2 LYS 80 OK 31 89 - 35 - 2532/3.8=3, 2687/3.0=3...(16) HB2 MET 42 - HG2 LYS 80 OK 19 93 - 20 - 8037/1.8=3, 2687/3.0=2...(8) HG3 ARG 63 - HG2 LYS 80 OK 11 100 - 11 - 4.7/8490=2, 2687/3.0=1 HG2 ARG 31 - HG2 LYS 80 lone 10 99 - 10 - 2687/3.0=1, 2642/3.0=1 HB2 MET 76 - HG2 LYS 26 lone 5 63 - 8 - HB2 MET 76 - HG3 LYS 26 lone 5 63 - 8 - HG3 ARG 63 - HG2 LYS 26 lone 4 77 - 4 - HG3 ARG 63 - HG3 LYS 26 lone 4 77 - 4 - HB2 MET 42 - HG3 LYS 26 lone 3 67 - 4 - HB2 MET 42 - HG2 LYS 26 lone 3 67 - 4 - HG2 ARG 31 - HG2 LYS 26 lone 2 74 - 3 - HG2 ARG 31 - HG3 LYS 26 lone 2 74 - 3 - Peak 2666 from cnoeabs.peaks (2.90, 1.40, 24.46 ppm; 3.96 A): 4 out of 24 assignments used, quality = 1.00: * HE2 LYS 80 + HG2 LYS 80 OK 100 100 - 100 - 3.8=100 HE3 LYS 80 + HG2 LYS 80 OK 96 96 - 100 - 3.8=100 HE2 LYS 80 + HG3 LYS 26 OK 46 77 - 60 - 3.0/2684=8, 3.0/2695=8...(30) HE2 LYS 80 + HG2 LYS 26 OK 46 77 - 60 - 3.0/2684=8, 3.0/2695=8...(30) HE3 LYS 80 - HG2 LYS 26 OK 42 70 - 60 - 3.0/2684=8, 3.0/2695=8...(31) HE3 LYS 80 - HG3 LYS 26 OK 42 70 - 60 - 3.0/2684=8, 3.0/2695=8...(31) HB2 HIS 68 - HG2 LYS 80 OK 28 92 - 30 - 4.0/8596=4, 4.6/8605=3...(13) HB3 HIS 68 - HG2 LYS 80 OK 27 90 - 30 - 4.0/8596=4, 4.6/8605=3...(13) HB3 ASP 73 - HG2 LYS 80 OK 14 96 - 14 - 8742/8657=2, 8724/8607=1...(5) HE3 LYS 37 - HG2 LYS 80 OK 10 100 - 10 - 2699/3.0=2, 2688/3.0=2 HE3 LYS 37 - HG3 LYS 26 lone 7 77 - 8 - HE3 LYS 37 - HG2 LYS 26 lone 7 77 - 8 - HE2 LYS 21 - HG2 LYS 80 lone 6 99 - 6 - 2699/3.0=1 HB2 CYS 54 - HG2 LYS 80 lone 4 100 - 4 - HB2 HIS 68 - HG3 LYS 26 lone 4 66 - 5 - 4.0/8596=2, 4.6/8605=1 HB2 HIS 68 - HG2 LYS 26 lone 4 66 - 5 - 4.0/8596=2, 4.6/8605=1 HB3 HIS 68 - HG2 LYS 26 lone 3 64 - 5 - 4.0/8596=2, 4.6/8605=1 HB3 HIS 68 - HG3 LYS 26 lone 3 64 - 5 - 4.0/8596=2, 4.6/8605=1 HB3 ASP 73 - HG2 LYS 26 lone 3 70 - 5 - HB3 ASP 73 - HG3 LYS 26 lone 3 70 - 5 - HE2 LYS 21 - HG3 LYS 26 lone 2 75 - 2 - HE2 LYS 21 - HG2 LYS 26 lone 2 75 - 2 - HB2 CYS 54 - HG2 LYS 26 lone 1 76 - 1 - HB2 CYS 54 - HG3 LYS 26 lone 1 76 - 1 - Peak 2667 from cnoeabs.peaks (2.92, 1.40, 24.46 ppm; 3.96 A): 4 out of 24 assignments used, quality = 1.00: * HE3 LYS 80 + HG2 LYS 80 OK 100 100 - 100 - 3.8=100 HE2 LYS 80 + HG2 LYS 80 OK 96 96 - 100 - 3.8=100 HE3 LYS 80 + HG3 LYS 26 OK 46 77 - 60 - 3.0/2684=8, 3.0/2695=8...(31) HE3 LYS 80 + HG2 LYS 26 OK 46 77 - 60 - 3.0/2684=8, 3.0/2695=8...(31) HE2 LYS 80 - HG2 LYS 26 OK 41 70 - 60 - 3.0/2684=8, 3.0/2695=8...(30) HE2 LYS 80 - HG3 LYS 26 OK 41 70 - 60 - 3.0/2684=8, 3.0/2695=8...(30) HB2 HIS 68 - HG2 LYS 80 OK 19 65 - 29 - 4.0/8596=4, 4.6/8605=3...(13) HB3 HIS 68 - HG2 LYS 80 OK 18 63 - 29 - 4.0/8596=4, 4.6/8605=3...(12) HE3 LYS 37 - HG2 LYS 80 lone 9 93 - 10 - 2700/3.0=2, 2689/3.0=2 HB3 ASP 73 - HG2 LYS 80 poor 9 73 - 12 - 8742/8657=2, 8724/8607=1 HE2 LYS 21 - HG2 LYS 80 lone 7 100 - 6 - 2700/3.0=1, 2689/3.0=1 HE3 LYS 37 - HG3 LYS 26 lone 6 67 - 8 - HE3 LYS 37 - HG2 LYS 26 lone 6 67 - 8 - HB2 CYS 54 - HG2 LYS 80 lone 4 99 - 4 - HB2 HIS 68 - HG2 LYS 26 lone 2 43 - 5 - 4.0/8596=2, 4.6/8605=1 HB2 HIS 68 - HG3 LYS 26 lone 2 43 - 5 - 4.0/8596=2, 4.6/8605=1 HB3 HIS 68 - HG2 LYS 26 lone 2 41 - 5 - 4.0/8596=2, 4.6/8605=1 HB3 HIS 68 - HG3 LYS 26 lone 2 41 - 5 - 4.0/8596=2, 4.6/8605=1 HB3 ASP 73 - HG2 LYS 26 lone 2 50 - 4 - HB3 ASP 73 - HG3 LYS 26 lone 2 50 - 4 - HE2 LYS 21 - HG3 LYS 26 lone 2 76 - 2 - HE2 LYS 21 - HG2 LYS 26 lone 2 76 - 2 - HB2 CYS 54 - HG2 LYS 26 lone 1 75 - 1 - HB2 CYS 54 - HG3 LYS 26 lone 1 75 - 1 - Peak 2668 from cnoeabs.peaks (8.38, 1.40, 24.46 ppm; 5.57 A): 3 out of 9 assignments used, quality = 0.95: * H VAL 81 + HG2 LYS 80 OK 85 100 - 85 - 7138/5.0=31, 2645/3.0=24...(13) H GLU 40 + HG2 LYS 80 OK 49 97 - 50 - 2645/3.0=12, 7958/3.0=9...(11) H VAL 81 + HG2 LYS 26 OK 41 77 - 54 - 7142=9, 4.7/2639=8...(13) H VAL 81 - HG3 LYS 26 OK 41 77 - 54 - 7142=9, 4.7/2639=8...(13) H ALA 57 - HG2 LYS 80 OK 32 83 - 39 - 2645/3.0=8, 7131/5.0=6...(12) H ALA 57 - HG2 LYS 26 OK 14 57 - 24 - 4.5/8362=3, 6751/2.9=3...(7) H ALA 57 - HG3 LYS 26 OK 14 57 - 24 - 4.5/8362=3, 6751/2.9=3...(7) H GLU 40 - HG2 LYS 26 poor 10 72 - 13 - 6528/2.9=1, 2645/2639=1...(4) H GLU 40 - HG3 LYS 26 poor 10 72 - 13 - 6528/2.9=1, 2645/2639=1...(4) Peak 2669 from cnoeabs.peaks (7.69, 1.45, 24.46 ppm; 4.96 A): 1 out of 6 assignments used, quality = 1.00: * H LYS 80 + HG3 LYS 80 OK 100 100 - 100 - 5.0=98, 2635/3.0=35...(22) H LEU 62 - HG3 LYS 80 OK 34 73 - 46 - 2635/3.0=9, 2680/3.0=8...(11) H LYS 80 - HG2 LYS 84 OK 29 84 - 34 - 4.0/2640=4, 2.9/2670=4...(12) H LYS 80 - HG3 LYS 84 OK 29 84 - 34 - 4.0/2640=4, 2.9/2670=4...(12) H LEU 62 - HG2 LYS 84 lone 4 55 - 8 - 8483/2.9=1 H LEU 62 - HG3 LYS 84 lone 4 55 - 8 - 8483/2.9=1 Peak 2670 from cnoeabs.peaks (4.09, 1.45, 24.46 ppm; 3.83 A): 1 out of 12 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 - 100 - 3.8=100 HA MET 76 - HG3 LYS 80 OK 38 87 - 45 - 2636/3.0=7, 2692/3.0=6...(15) HA3 GLY 47 - HG3 LYS 80 OK 34 100 - 34 - 8097/3.0=6, 2636/3.0=5...(9) HA LYS 80 - HG2 LYS 84 OK 28 84 - 33 - 3.0/2640=4, 2628=3...(15) HA LYS 80 - HG3 LYS 84 OK 28 84 - 33 - 3.0/2640=4, 2628=3...(15) HA3 GLY 47 - HG3 LYS 84 poor 9 84 - 10 - 8101/4.0=3, 8100/2.9=2, ~8089=1 HA3 GLY 47 - HG2 LYS 84 poor 9 84 - 10 - 8101/4.0=3, 8100/2.9=2, ~8089=1 HA ARG 31 - HG3 LYS 80 poor 7 65 - 10 - 2692/3.0=1, 2681/3.0=1 HA ARG 31 - HG3 LYS 84 lone 5 48 - 9 - HA ARG 31 - HG2 LYS 84 lone 5 48 - 9 - HA MET 76 - HG2 LYS 84 lone 4 67 - 7 - HA MET 76 - HG3 LYS 84 lone 4 67 - 7 - Peak 2671 from cnoeabs.peaks (2.05, 1.45, 24.46 ppm; 3.52 A): 3 out of 36 assignments used, quality = 1.00: * HB2 LYS 80 + HG3 LYS 80 OK 100 100 - 100 - 3.0=100 HB3 LYS 26 + HG3 LYS 80 OK 59 100 - 60 - 721/1.8=6, 718/3.0=5...(29) HB3 ARG 65 + HG3 LYS 80 OK 47 96 - 50 - 2.9/2675=4, 2.9/2675=4...(23) HB3 LYS 26 - HG3 LYS 84 OK 37 84 - 45 - 721/1.8=3, 723/3.0=3...(20) HB3 LYS 26 - HG2 LYS 84 OK 37 84 - 45 - 721/1.8=3, 723/3.0=3...(20) HB2 LYS 80 - HG3 LYS 84 OK 34 84 - 41 - 2640=5, 2640/1.8=4...(16) HB2 LYS 80 - HG2 LYS 84 OK 34 84 - 41 - 2640=5, 2640/1.8=4...(16) HG2 PRO 43 - HG3 LYS 80 OK 29 92 - 32 - 3.8/8050=3, 1520/3.0=3...(17) HG3 GLU 56 - HG3 LYS 80 OK 24 99 - 25 - 8326/3.0=2, 1.8/8041=2...(9) HB3 GLU 40 - HG3 LYS 80 OK 24 98 - 24 - 4.0/6525=3, 3.0/7952=3...(13) HB3 ARG 25 - HG3 LYS 80 OK 22 93 - 23 - ~7539=2, ~2634=2...(8) HB3 PRO 43 - HG3 LYS 80 OK 20 63 - 32 - 2.3/8050=4, 1512/3.0=2...(10) HG LEU 41 - HG3 LYS 80 OK 18 99 - 18 - ~7986=3, 3.7/8881=2...(8) HG3 GLU 13 - HG3 LYS 80 OK 12 73 - 17 - 1.8/7261=3, 7260=3...(4) HG3 GLU 13 - HG3 LYS 84 poor 7 55 - 12 - 1.8/7261=2, 7260=2...(4) HG3 GLU 13 - HG2 LYS 84 poor 7 55 - 12 - 1.8/7261=2, 7260=2...(4) HG3 GLU 56 - HG3 LYS 84 lone 7 81 - 8 - 8316/3.0=1, 8316/3.0=1 HG3 GLU 56 - HG2 LYS 84 lone 7 81 - 8 - 8316/3.0=1, 8316/3.0=1 HB2 GLU 72 - HG3 LYS 80 lone 6 100 - 6 - HB3 MET 27 - HG3 LYS 80 lone 6 87 - 6 - HB3 GLU 40 - HG2 LYS 84 lone 5 79 - 7 - HB3 GLU 40 - HG3 LYS 84 lone 5 79 - 7 - HB2 GLU 72 - HG2 LYS 84 lone 5 84 - 5 - HB2 GLU 72 - HG3 LYS 84 lone 5 84 - 5 - HB3 ARG 25 - HG2 LYS 84 lone 4 73 - 6 - HB3 ARG 25 - HG3 LYS 84 lone 4 73 - 6 - HB3 ARG 65 - HG3 LYS 84 lone 4 76 - 6 - HB3 ARG 65 - HG2 LYS 84 lone 4 76 - 6 - HG LEU 41 - HG3 LYS 84 lone 3 81 - 4 - HG LEU 41 - HG2 LYS 84 lone 3 81 - 4 - HB3 MET 27 - HG3 LYS 84 lone 3 67 - 4 - HB3 MET 27 - HG2 LYS 84 lone 3 67 - 4 - HG2 PRO 43 - HG3 LYS 84 lone 2 72 - 2 - HG2 PRO 43 - HG2 LYS 84 lone 2 72 - 2 - HB3 PRO 43 - HG3 LYS 84 lone 1 46 - 2 - HB3 PRO 43 - HG2 LYS 84 lone 1 46 - 2 - Peak 2672 from cnoeabs.peaks (1.94, 1.45, 24.46 ppm; 3.77 A): 4 out of 42 assignments used, quality = 1.00: * HB3 LYS 80 + HG3 LYS 80 OK 100 100 - 100 - 3.0=100 HB2 ARG 65 + HG3 LYS 80 OK 54 99 - 55 - 2151/3.0=5, 2.9/2675=4...(29) HB VAL 69 + HG3 LYS 80 OK 53 100 - 53 - ~8609=7, 2652=6, ~8613=5...(22) HB VAL 81 + HG3 LYS 80 OK 49 97 - 51 - 2.1/8898=7, ~8899=7...(22) HB3 LYS 80 - HG2 LYS 84 OK 38 84 - 45 - 1.8/2640=5, 2652=4...(20) HB3 LYS 80 - HG3 LYS 84 OK 38 84 - 45 - 1.8/2640=5, 2652=4...(20) HG3 PRO 43 - HG3 LYS 80 OK 33 97 - 34 - 3.8/8050=4, 2638/3.0=3...(19) HB3 ARG 36 - HG3 LYS 80 OK 25 85 - 29 - 3.0/1125=5, 3.0/2675=2...(9) HG3 PRO 11 - HG3 LYS 80 OK 21 100 - 21 - 8940/3.0=6, 2638/3.0=2...(5) HB2 GLU 56 - HG3 LYS 80 OK 20 76 - 27 - 3.0/8041=2, 2638/3.0=2...(9) HG3 PRO 11 - HG2 LYS 84 OK 19 83 - 23 - 68/2.9=2, 67/2.9=2...(5) HG3 PRO 11 - HG3 LYS 84 OK 19 83 - 23 - 68/2.9=2, 67/2.9=2...(5) HB2 ARG 25 - HG3 LYS 80 OK 18 73 - 25 - 7539/1.8=2, ~2634=2...(12) HG2 GLU 13 - HG3 LYS 80 OK 15 73 - 20 - 1.8/7260=4, 7261=3...(5) QE MET 82 - HG3 LYS 80 OK 11 81 - 13 - 8914=4, 6.0/8909=1 HG2 GLU 13 - HG2 LYS 84 poor 8 55 - 14 - 1.8/7260=3, ~7260=2...(6) HG2 GLU 13 - HG3 LYS 84 poor 8 55 - 14 - 1.8/7260=3, ~7260=2...(6) HB VAL 81 - HG3 LYS 84 lone 6 77 - 8 - 2.1/8898=1, 3.9/7143=1 HB VAL 81 - HG2 LYS 84 lone 6 77 - 8 - 2.1/8898=1, 3.9/7143=1 HB2 ARG 65 - HG3 LYS 84 lone 5 81 - 7 - 2156/4.9=2 HB2 ARG 65 - HG2 LYS 84 lone 5 81 - 7 - 2156/4.9=2 QE MET 59 - HG3 LYS 80 lone 5 99 - 5 - HB2 GLU 56 - HG2 LYS 84 lone 5 57 - 9 - HB2 GLU 56 - HG3 LYS 84 lone 5 57 - 9 - HB VAL 69 - HG3 LYS 84 lone 5 84 - 6 - HB VAL 69 - HG2 LYS 84 lone 5 84 - 6 - HB3 ARG 36 - HG2 LYS 84 lone 5 65 - 7 - 3.0/1125=2, ~1125=1 HB3 ARG 36 - HG3 LYS 84 lone 5 65 - 7 - 3.0/1125=2, ~1125=1 HG2 GLU 75 - HG3 LYS 80 lone 4 83 - 5 - HB2 ARG 25 - HG2 LYS 84 lone 4 55 - 7 - HB2 ARG 25 - HG3 LYS 84 lone 4 55 - 7 - HB2 GLU 75 - HG3 LYS 80 lone 3 63 - 4 - QE MET 82 - HG2 LYS 84 lone 2 61 - 4 - QE MET 82 - HG3 LYS 84 lone 2 61 - 4 - QE MET 59 - HG3 LYS 84 lone 2 80 - 2 - QE MET 59 - HG2 LYS 84 lone 2 80 - 2 - HG3 PRO 43 - HG3 LYS 84 lone 2 77 - 2 - HG3 PRO 43 - HG2 LYS 84 lone 2 77 - 2 - HG2 GLU 75 - HG3 LYS 84 lone 1 63 - 2 - HG2 GLU 75 - HG2 LYS 84 lone 1 63 - 2 - HB2 GLU 75 - HG3 LYS 84 lone 1 46 - 2 - HB2 GLU 75 - HG2 LYS 84 lone 1 46 - 2 - Peak 2673 from cnoeabs.peaks (1.40, 1.45, 24.46 ppm; 2.40 A): 1 out of 21 assignments used, quality = 1.00: * HG2 LYS 80 + HG3 LYS 80 OK 100 100 - 100 - 1.8=100 HG2 LYS 26 - HG3 LYS 80 OK 30 98 - 31 - 2684/3.0=3, 2695/3.0=3...(10) HG3 LYS 26 - HG3 LYS 80 OK 30 98 - 31 - 2684/3.0=3, 2695/3.0=3...(10) HG3 LYS 26 - HG2 LYS 84 OK 17 79 - 21 - 8998/2.9=1, 8999/2.9=1 HG3 LYS 26 - HG3 LYS 84 OK 17 79 - 21 - 8998/2.9=1, 8999/2.9=1 HG2 LYS 26 - HG3 LYS 84 OK 17 79 - 21 - 8998/2.9=1, 8999/2.9=1 HG2 LYS 26 - HG2 LYS 84 OK 17 79 - 21 - 8998/2.9=1, 8999/2.9=1 HG2 LYS 80 - HG2 LYS 84 OK 14 84 - 17 - 3.0/2685=2, 3.0/2696=2 HG2 LYS 80 - HG3 LYS 84 OK 14 84 - 17 - 3.0/2685=2, 3.0/2696=2 QB ALA 61 - HG3 LYS 80 lone 8 100 - 8 - QB ALA 61 - HG2 LYS 84 lone 6 83 - 7 - 8440/2.9=1 QB ALA 61 - HG3 LYS 84 lone 6 83 - 7 - 8440/2.9=1 QB ALA 48 - HG3 LYS 80 lone 5 89 - 5 - HG LEU 35 - HG3 LYS 84 lone 5 59 - 8 - HG LEU 35 - HG2 LYS 84 lone 5 59 - 8 - HG LEU 35 - HG3 LYS 80 lone 4 78 - 5 - HB3 LEU 20 - HG3 LYS 80 lone 3 68 - 4 - HB3 LEU 20 - HG2 LYS 84 lone 1 50 - 3 - HB3 LEU 20 - HG3 LYS 84 lone 1 50 - 3 - QB ALA 48 - HG2 LYS 84 lone 1 68 - 2 - QB ALA 48 - HG3 LYS 84 lone 1 68 - 2 - Peak 2674 from cnoeabs.peaks (1.45, 1.45, 24.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 LYS 80 + HG3 LYS 80 OK 100 100 - 100 HG3 LYS 84 + HG3 LYS 84 OK 65 65 - 100 HG2 LYS 84 + HG2 LYS 84 OK 65 65 - 100 Peak 2675 from cnoeabs.peaks (1.56, 1.45, 24.46 ppm; 3.20 A): 1 out of 18 assignments used, quality = 1.00: * HD2 LYS 80 + HG3 LYS 80 OK 100 100 - 100 - 3.0=100 HG2 ARG 65 - HG3 LYS 80 OK 45 100 - 45 - 2697/3.0=5, 2664/1.8=4...(22) HG3 ARG 65 - HG3 LYS 80 OK 45 100 - 45 - 2697/3.0=5, 2664/1.8=4...(22) HD2 LYS 80 - HG3 LYS 84 OK 31 84 - 37 - 2685=6, 2685/1.8=5...(12) HD2 LYS 80 - HG2 LYS 84 OK 31 84 - 37 - 2685=6, 2685/1.8=5...(12) HG3 ARG 36 - HG3 LYS 80 OK 22 89 - 24 - 3.9/1125=3, 2697/3.0=2...(9) HG2 ARG 36 - HG3 LYS 80 OK 22 89 - 24 - 3.9/1125=3, 2697/3.0=2...(9) HB3 LEU 35 - HG2 LYS 84 poor 9 52 - 18 - 1087/1.8=2, ~1079=2...(9) HB3 LEU 35 - HG3 LYS 84 poor 9 52 - 18 - 1087/1.8=2, ~1079=2...(9) HB3 LEU 35 - HG3 LYS 80 poor 9 71 - 12 - 1087/1.8=1, ~1079=1 HG3 ARG 65 - HG2 LYS 84 lone 3 84 - 4 - HG3 ARG 65 - HG3 LYS 84 lone 3 84 - 4 - HG2 ARG 65 - HG2 LYS 84 lone 3 84 - 4 - HG2 ARG 65 - HG3 LYS 84 lone 3 84 - 4 - HG2 ARG 36 - HG3 LYS 84 lone 2 68 - 3 - 3.9/1125=1 HG2 ARG 36 - HG2 LYS 84 lone 2 68 - 3 - 3.9/1125=1 HG3 ARG 36 - HG3 LYS 84 lone 2 68 - 3 - 3.9/1125=1 HG3 ARG 36 - HG2 LYS 84 lone 2 68 - 3 - 3.9/1125=1 Peak 2676 from cnoeabs.peaks (1.70, 1.45, 24.46 ppm; 3.88 A): 2 out of 18 assignments used, quality = 1.00: * HD3 LYS 80 + HG3 LYS 80 OK 100 100 - 100 - 3.0=100 HB2 LYS 26 + HG3 LYS 80 OK 64 97 - 66 - 2687/3.0=8, 707/3.0=7...(32) HD3 LYS 80 - HG2 LYS 84 OK 40 84 - 48 - 2696=7, 1.8/2685=6...(20) HD3 LYS 80 - HG3 LYS 84 OK 40 84 - 48 - 2696=7, 1.8/2685=6...(20) HB2 MET 76 - HG3 LYS 80 OK 38 89 - 43 - 2532/3.8=4, 3.0/2670=4...(22) HB2 LYS 26 - HG2 LYS 84 OK 37 78 - 47 - 709/1.8=3, 1.8/2671=3...(29) HB2 LYS 26 - HG3 LYS 84 OK 37 78 - 47 - 709/1.8=3, 1.8/2671=3...(29) HB2 MET 42 - HG3 LYS 80 OK 30 93 - 32 - 8037=6, 1.8/8041=4...(14) HB2 MET 42 - HG3 LYS 84 OK 14 73 - 19 - 8037=3, 8037/1.8=2...(8) HB2 MET 42 - HG2 LYS 84 OK 14 73 - 19 - 8037=3, 8037/1.8=2...(8) HG3 ARG 63 - HG3 LYS 80 OK 13 100 - 13 - 2687/3.0=1, 2642/3.0=1...(5) HG2 ARG 31 - HG3 LYS 80 OK 13 99 - 13 - 2642/3.0=2, 2687/3.0=1...(4) HG2 ARG 31 - HG3 LYS 84 lone 8 80 - 9 - HG2 ARG 31 - HG2 LYS 84 lone 8 80 - 9 - HB2 MET 76 - HG3 LYS 84 lone 4 68 - 6 - HB2 MET 76 - HG2 LYS 84 lone 4 68 - 6 - HG3 ARG 63 - HG2 LYS 84 lone 2 83 - 3 - HG3 ARG 63 - HG3 LYS 84 lone 2 83 - 3 - Peak 2677 from cnoeabs.peaks (2.90, 1.45, 24.46 ppm; 3.99 A): 2 out of 24 assignments used, quality = 1.00: * HE2 LYS 80 + HG3 LYS 80 OK 100 100 - 100 - 3.8=100 HE3 LYS 80 + HG3 LYS 80 OK 96 96 - 100 - 3.8=100 HE2 LYS 80 - HG3 LYS 84 OK 30 84 - 35 - 3.0/2685=5, 3.0/2696=4...(16) HE2 LYS 80 - HG2 LYS 84 OK 30 84 - 35 - 3.0/2685=5, 3.0/2696=4...(16) HE3 LYS 80 - HG3 LYS 84 OK 27 76 - 35 - 3.0/2685=5, 3.0/2696=4...(16) HE3 LYS 80 - HG2 LYS 84 OK 27 76 - 35 - 3.0/2685=5, 3.0/2696=4...(16) HB2 HIS 68 - HG3 LYS 80 OK 22 92 - 24 - ~8632=3, 2699/3.0=2...(12) HB3 HIS 68 - HG3 LYS 80 OK 22 90 - 24 - ~8632=3, 2699/3.0=2...(13) HE3 LYS 37 - HG3 LYS 80 lone 10 100 - 9 - 2699/3.0=2, 2688/3.0=2 HB3 ASP 73 - HG3 LYS 80 lone 7 96 - 7 - 2666/1.8=1 HE3 LYS 37 - HG3 LYS 84 lone 6 84 - 7 - HE3 LYS 37 - HG2 LYS 84 lone 6 84 - 7 - HE2 LYS 21 - HG3 LYS 80 lone 6 99 - 6 - 2699/3.0=1 HE2 LYS 21 - HG2 LYS 84 lone 5 81 - 7 - HE2 LYS 21 - HG3 LYS 84 lone 5 81 - 7 - HB2 CYS 54 - HG3 LYS 80 lone 3 100 - 3 - HB2 HIS 68 - HG3 LYS 84 lone 3 72 - 4 - ~8600=1 HB2 HIS 68 - HG2 LYS 84 lone 3 72 - 4 - ~8600=1 HB3 HIS 68 - HG2 LYS 84 lone 3 70 - 4 - ~8600=1 HB3 HIS 68 - HG3 LYS 84 lone 3 70 - 4 - ~8600=1 HB3 ASP 73 - HG2 LYS 84 lone 2 76 - 2 - HB3 ASP 73 - HG3 LYS 84 lone 2 76 - 2 - HB2 CYS 54 - HG2 LYS 84 lone 1 82 - 2 - HB2 CYS 54 - HG3 LYS 84 lone 1 82 - 2 - Peak 2678 from cnoeabs.peaks (2.92, 1.45, 24.46 ppm; 3.99 A): 2 out of 24 assignments used, quality = 1.00: * HE3 LYS 80 + HG3 LYS 80 OK 100 100 - 100 - 3.8=100 HE2 LYS 80 + HG3 LYS 80 OK 96 96 - 100 - 3.8=100 HE3 LYS 80 - HG3 LYS 84 OK 30 84 - 35 - 3.0/2685=5, 3.0/2696=4...(16) HE3 LYS 80 - HG2 LYS 84 OK 30 84 - 35 - 3.0/2685=5, 3.0/2696=4...(16) HE2 LYS 80 - HG3 LYS 84 OK 27 76 - 35 - 3.0/2685=5, 3.0/2696=4...(16) HE2 LYS 80 - HG2 LYS 84 OK 27 76 - 35 - 3.0/2685=5, 3.0/2696=4...(16) HB2 HIS 68 - HG3 LYS 80 OK 15 65 - 23 - ~8632=3, 2699/3.0=2...(12) HB3 HIS 68 - HG3 LYS 80 OK 14 63 - 23 - ~8632=3, 2699/3.0=2...(13) HE3 LYS 37 - HG3 LYS 80 lone 9 93 - 9 - 2700/3.0=2, 2689/3.0=2 HE2 LYS 21 - HG3 LYS 80 lone 6 100 - 6 - 2700/3.0=1, 2689/3.0=1 HE2 LYS 21 - HG3 LYS 84 lone 6 82 - 7 - HE2 LYS 21 - HG2 LYS 84 lone 6 82 - 7 - HE3 LYS 37 - HG2 LYS 84 lone 5 73 - 7 - HE3 LYS 37 - HG3 LYS 84 lone 5 73 - 7 - HB3 ASP 73 - HG3 LYS 80 lone 5 73 - 6 - HB2 CYS 54 - HG3 LYS 80 lone 3 99 - 3 - HB2 HIS 68 - HG3 LYS 84 lone 2 48 - 4 - ~8600=1 HB2 HIS 68 - HG2 LYS 84 lone 2 48 - 4 - ~8600=1 HB3 HIS 68 - HG2 LYS 84 lone 2 46 - 4 - ~8600=1 HB3 HIS 68 - HG3 LYS 84 lone 2 46 - 4 - ~8600=1 HB2 CYS 54 - HG3 LYS 84 lone 1 81 - 2 - HB2 CYS 54 - HG2 LYS 84 lone 1 81 - 2 - HB3 ASP 73 - HG3 LYS 84 lone 1 55 - 2 - HB3 ASP 73 - HG2 LYS 84 lone 1 55 - 2 - Peak 2680 from cnoeabs.peaks (7.69, 1.56, 28.90 ppm; 5.53 A): 1 out of 2 assignments used, quality = 0.99: * H LYS 80 + HD2 LYS 80 OK 99 100 - 99 - 6.0=79, 2635/3.5=36...(18) H LEU 62 - HD2 LYS 80 OK 37 73 - 51 - 2691/1.8=10, 2635/3.5=9...(13) Peak 2681 from cnoeabs.peaks (4.09, 1.56, 28.90 ppm; 4.63 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 80 + HD2 LYS 80 OK 99 100 - 99 - 4.6=99 HA MET 76 + HD2 LYS 80 OK 47 87 - 54 - 2692/1.8=10, 2636/3.5=9...(15) HA3 GLY 47 - HD2 LYS 80 OK 41 100 - 42 - 8097/3.5=8, 2692/1.8=8...(9) HA ARG 31 - HD2 LYS 80 OK 11 65 - 16 - 2692/1.8=3, 3.9/2687=2...(6) Peak 2682 from cnoeabs.peaks (2.05, 1.56, 28.90 ppm; 3.91 A): 3 out of 12 assignments used, quality = 1.00: * HB2 LYS 80 + HD2 LYS 80 OK 100 100 - 100 - 3.5=100 HB3 LYS 26 + HD2 LYS 80 OK 69 100 - 70 - 1.8/2687=10, 2.9/2684=8...(38) HB3 ARG 65 + HD2 LYS 80 OK 54 96 - 57 - 2161=6, 1.8/2683=5...(33) HG2 PRO 43 - HD2 LYS 80 OK 30 92 - 33 - 1520/3.5=3, 2693/1.8=3...(16) HG3 GLU 56 - HD2 LYS 80 OK 28 99 - 28 - 8326=3, 8316/1.8=3...(12) HB3 ARG 25 - HD2 LYS 80 OK 24 93 - 26 - ~7539=2, 2693/1.8=2...(10) HB3 GLU 40 - HD2 LYS 80 OK 23 98 - 24 - 3.0/7951=3, 4.0/7958=3...(11) HB3 PRO 43 - HD2 LYS 80 OK 21 63 - 34 - ~8050=3, 2.3/2683=3...(12) HG LEU 41 - HD2 LYS 80 OK 17 99 - 17 - ~7986=3, 2693/1.8=2...(8) HG3 GLU 13 - HD2 LYS 80 OK 13 73 - 17 - 7260/3.0=3, ~7261=3...(4) HB3 MET 27 - HD2 LYS 80 lone 6 87 - 7 - HB2 GLU 72 - HD2 LYS 80 lone 6 100 - 6 - Peak 2683 from cnoeabs.peaks (1.94, 1.56, 28.90 ppm; 3.85 A): 3 out of 14 assignments used, quality = 1.00: * HB3 LYS 80 + HD2 LYS 80 OK 100 100 - 100 - 3.5=100 HB2 ARG 65 + HD2 LYS 80 OK 55 99 - 56 - 2152=7, 1.8/2682=5...(29) HB VAL 69 + HD2 LYS 80 OK 50 100 - 50 - ~8609=5, 2654/1.8=4...(24) HB VAL 81 - HD2 LYS 80 OK 40 97 - 42 - ~8899=5, ~8904=4...(19) HG3 PRO 43 - HD2 LYS 80 OK 29 97 - 30 - 1.8/2682=3, 2638/3.5=2...(15) HB3 ARG 36 - HD2 LYS 80 OK 24 85 - 28 - ~1125=2, 2694/1.8=2...(13) HG3 PRO 11 - HD2 LYS 80 OK 22 100 - 22 - 8940=9, 2694/1.8=2, 2638/3.5=1 HB2 GLU 56 - HD2 LYS 80 OK 20 76 - 26 - 3.0/8326=3, ~8316=2...(10) HB2 ARG 25 - HD2 LYS 80 OK 17 73 - 24 - 7539/3.0=2, 1.8/2682=2...(7) HG2 GLU 13 - HD2 LYS 80 OK 12 73 - 16 - 7261/3.0=3, ~7260=2, 1.8/2682=1 QE MET 82 - HD2 LYS 80 lone 6 81 - 7 - 8914/3.0=2 QE MET 59 - HD2 LYS 80 lone 4 99 - 4 - HG2 GLU 75 - HD2 LYS 80 lone 3 83 - 4 - HB2 GLU 75 - HD2 LYS 80 lone 2 63 - 3 - Peak 2684 from cnoeabs.peaks (1.40, 1.56, 28.90 ppm; 3.24 A): 3 out of 7 assignments used, quality = 1.00: * HG2 LYS 80 + HD2 LYS 80 OK 100 100 - 100 - 3.0=100 HG3 LYS 26 + HD2 LYS 80 OK 59 98 - 61 - 2695/1.8=7, 2664=6...(34) HG2 LYS 26 + HD2 LYS 80 OK 59 98 - 61 - 2695/1.8=7, 2664=6...(34) QB ALA 61 - HD2 LYS 80 OK 16 100 - 16 - 3.6/2680=3, 2695/1.8=2...(5) HG LEU 35 - HD2 LYS 80 OK 11 78 - 14 - 2695/1.8=1 QB ALA 48 - HD2 LYS 80 lone 8 89 - 9 - 4.7/2681=2, 2695/1.8=1 HB3 LEU 20 - HD2 LYS 80 lone 6 68 - 9 - 3.1/8970=1 Peak 2685 from cnoeabs.peaks (1.45, 1.56, 28.90 ppm; 3.22 A): 1 out of 7 assignments used, quality = 1.00: * HG3 LYS 80 + HD2 LYS 80 OK 100 100 - 100 - 3.0=100 HG2 LYS 84 - HD2 LYS 80 OK 29 85 - 35 - 2675=4, 2696/1.8=4...(12) HG3 LYS 84 - HD2 LYS 80 OK 29 85 - 35 - 2675=4, 2696/1.8=4...(12) QB ALA 79 - HD2 LYS 80 OK 27 87 - 31 - 2618/4.6=7, 3.6/2680=7...(11) HB3 ARG 16 - HD2 LYS 80 OK 13 100 - 13 - 2696/1.8=2, 2640/3.5=1 QB ALA 39 - HD2 LYS 80 OK 13 97 - 13 - 3.6/7958=2, 2696/1.8=2...(5) QB ALA 45 - HD2 LYS 80 OK 13 96 - 13 - 8071/1.8=4, 2640/3.5=1 Peak 2686 from cnoeabs.peaks (1.56, 1.56, 28.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 80 + HD2 LYS 80 OK 100 100 - 100 Peak 2687 from cnoeabs.peaks (1.70, 1.56, 28.90 ppm; 2.73 A): 1 out of 6 assignments used, quality = 1.00: * HD3 LYS 80 + HD2 LYS 80 OK 100 100 - 100 - 1.8=100 HB2 LYS 26 - HD2 LYS 80 OK 38 97 - 39 - 2.9/2684=4, 2.9/2684=4...(16) HB2 MET 76 - HD2 LYS 80 OK 18 89 - 20 - 3.0/2681=2, ~2692=2...(8) HB2 MET 42 - HD2 LYS 80 OK 11 93 - 12 - 8037/3.0=2 HG2 ARG 31 - HD2 LYS 80 lone 6 99 - 6 - HG3 ARG 63 - HD2 LYS 80 lone 6 100 - 6 - Peak 2688 from cnoeabs.peaks (2.90, 1.56, 28.90 ppm; 3.52 A): 2 out of 8 assignments used, quality = 1.00: * HE2 LYS 80 + HD2 LYS 80 OK 100 100 - 100 - 3.0=100 HE3 LYS 80 + HD2 LYS 80 OK 96 96 - 100 - 3.0=100 HB2 HIS 68 - HD2 LYS 80 OK 16 92 - 18 - 2699/1.8=2, ~8632=2...(7) HB3 HIS 68 - HD2 LYS 80 OK 16 90 - 18 - 2699/1.8=2, ~8632=2...(7) HE3 LYS 37 - HD2 LYS 80 OK 12 100 - 12 - 2699/1.8=2, ~1279=2...(4) HE2 LYS 21 - HD2 LYS 80 lone 7 99 - 7 - ~529=1, 2699/1.8=1, ~519=1 HB3 ASP 73 - HD2 LYS 80 lone 5 96 - 5 - HB2 CYS 54 - HD2 LYS 80 lone 3 100 - 3 - Peak 2689 from cnoeabs.peaks (2.92, 1.56, 28.90 ppm; 3.52 A): 2 out of 8 assignments used, quality = 1.00: * HE3 LYS 80 + HD2 LYS 80 OK 100 100 - 100 - 3.0=100 HE2 LYS 80 + HD2 LYS 80 OK 96 96 - 100 - 3.0=100 HB2 HIS 68 - HD2 LYS 80 OK 11 65 - 17 - ~8632=2, 2699/1.8=2...(7) HE3 LYS 37 - HD2 LYS 80 OK 11 93 - 12 - 2700/1.8=2, ~1279=2...(4) HB3 HIS 68 - HD2 LYS 80 OK 11 63 - 17 - ~8632=2, 2699/1.8=2...(7) HE2 LYS 21 - HD2 LYS 80 lone 8 100 - 7 - ~529=1, 2700/1.8=1, ~519=1 HB3 ASP 73 - HD2 LYS 80 lone 3 73 - 4 - HB2 CYS 54 - HD2 LYS 80 lone 3 99 - 3 - Peak 2691 from cnoeabs.peaks (7.69, 1.70, 28.90 ppm; 6.22 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 80 + HD3 LYS 80 OK 100 100 - 100 - 6.0=100 H LEU 62 - HD3 LYS 80 OK 44 73 - 60 - 2680/1.8=13, 2635/3.5=10...(15) Peak 2692 from cnoeabs.peaks (4.09, 1.70, 28.90 ppm; 4.51 A): 2 out of 4 assignments used, quality = 0.99: * HA LYS 80 + HD3 LYS 80 OK 99 100 - 99 - 4.6=92, 2681/1.8=19...(23) HA MET 76 + HD3 LYS 80 OK 48 87 - 56 - 2681/1.8=9, 2636/3.5=8...(18) HA3 GLY 47 - HD3 LYS 80 OK 40 100 - 40 - 8097/3.5=8, 2681/1.8=8...(9) HA ARG 31 - HD3 LYS 80 OK 12 65 - 18 - 2681/1.8=2, 3.0/6372=2...(8) Peak 2693 from cnoeabs.peaks (2.05, 1.70, 28.90 ppm; 3.82 A): 3 out of 12 assignments used, quality = 1.00: * HB2 LYS 80 + HD3 LYS 80 OK 100 100 - 100 - 3.5=100 HB3 LYS 26 + HD3 LYS 80 OK 71 100 - 71 - 2.9/2695=7, 2.9/2695=7...(39) HB3 ARG 65 + HD3 LYS 80 OK 55 96 - 58 - 2.9/2697=6, 2.9/2697=6...(32) HG2 PRO 43 - HD3 LYS 80 OK 29 92 - 32 - 1520/3.5=3, 2682/1.8=3...(15) HG3 GLU 56 - HD3 LYS 80 OK 28 99 - 29 - 8326/1.8=3, 8316=3...(10) HB3 ARG 25 - HD3 LYS 80 OK 24 93 - 26 - ~7539=2, 2682/1.8=2...(11) HB3 GLU 40 - HD3 LYS 80 OK 21 98 - 21 - ~7951=2, 2682/1.8=2...(9) HB3 PRO 43 - HD3 LYS 80 OK 20 63 - 32 - ~8050=3, 2.3/2694=2...(11) HG LEU 41 - HD3 LYS 80 OK 16 99 - 16 - ~7986=2, 2682/1.8=2...(5) HG3 GLU 13 - HD3 LYS 80 OK 12 73 - 16 - 7260/3.0=3, ~7261=2, 2682/1.8=1 HB3 MET 27 - HD3 LYS 80 lone 8 87 - 9 - 4.0/6297=2 HB2 GLU 72 - HD3 LYS 80 lone 5 100 - 5 - Peak 2694 from cnoeabs.peaks (1.94, 1.70, 28.90 ppm; 4.48 A): 4 out of 14 assignments used, quality = 1.00: * HB3 LYS 80 + HD3 LYS 80 OK 100 100 - 100 - 3.5=100 HB2 ARG 65 + HD3 LYS 80 OK 69 99 - 70 - 2.9/2697=8, 2.9/2697=8...(40) HB VAL 69 + HD3 LYS 80 OK 63 100 - 63 - 2654=7, ~8609=7...(26) HB VAL 81 + HD3 LYS 80 OK 54 97 - 56 - ~8899=7, 3.9/7145=6...(21) HG3 PRO 43 - HD3 LYS 80 OK 38 97 - 39 - 2683/1.8=3, 1.8/2693=3...(20) HB3 ARG 36 - HD3 LYS 80 OK 32 85 - 37 - 3.0/2697=3, 3.0/2697=3...(19) HG3 PRO 11 - HD3 LYS 80 OK 28 100 - 28 - 8940/1.8=10, 2638/3.5=2...(7) HB2 GLU 56 - HD3 LYS 80 OK 27 76 - 36 - ~8326=3, 3.0/2693=3...(16) HB2 ARG 25 - HD3 LYS 80 OK 25 73 - 34 - 7539/3.0=3, ~2634=3...(14) HG2 GLU 13 - HD3 LYS 80 OK 16 73 - 22 - 7261/3.0=4, ~7260=3...(8) QE MET 82 - HD3 LYS 80 OK 10 81 - 12 - 8914/3.0=3 QE MET 59 - HD3 LYS 80 lone 7 99 - 7 - HG2 GLU 75 - HD3 LYS 80 lone 6 83 - 7 - 5.0/7063=2 HB2 GLU 75 - HD3 LYS 80 lone 5 63 - 7 - 4.1/7063=2 Peak 2695 from cnoeabs.peaks (1.40, 1.70, 28.90 ppm; 3.39 A): 3 out of 7 assignments used, quality = 1.00: * HG2 LYS 80 + HD3 LYS 80 OK 100 100 - 100 - 3.0=100 HG3 LYS 26 + HD3 LYS 80 OK 61 98 - 63 - 2684/1.8=9, ~2684=5...(33) HG2 LYS 26 + HD3 LYS 80 OK 61 98 - 63 - 2684/1.8=9, ~2684=5...(33) QB ALA 61 - HD3 LYS 80 OK 18 100 - 18 - 3.6/2691=2, 2684/1.8=2...(6) HG LEU 35 - HD3 LYS 80 OK 11 78 - 14 - 2684/1.8=2, 3.0/2697=1 QB ALA 48 - HD3 LYS 80 lone 9 89 - 10 - 4.7/2692=2, 2684/1.8=1 HB3 LEU 20 - HD3 LYS 80 lone 7 68 - 9 - Peak 2696 from cnoeabs.peaks (1.45, 1.70, 28.90 ppm; 3.60 A): 1 out of 7 assignments used, quality = 1.00: * HG3 LYS 80 + HD3 LYS 80 OK 100 100 - 100 - 3.0=100 HG2 LYS 84 - HD3 LYS 80 OK 34 85 - 40 - 2685/1.8=5, ~2685=3...(17) HG3 LYS 84 - HD3 LYS 80 OK 34 85 - 40 - 2685/1.8=5, ~2685=3...(17) QB ALA 79 - HD3 LYS 80 OK 32 87 - 37 - 2618/4.6=9, 3.6/7128=6...(14) QB ALA 45 - HD3 LYS 80 OK 20 96 - 21 - 8071=5, 2685/1.8=2...(7) HB3 ARG 16 - HD3 LYS 80 OK 18 100 - 18 - 2685/1.8=2, 2640/3.5=2...(5) QB ALA 39 - HD3 LYS 80 OK 15 97 - 15 - 2685/1.8=2, 2.1/7931=2...(6) Peak 2697 from cnoeabs.peaks (1.56, 1.70, 28.90 ppm; 2.92 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 80 + HD3 LYS 80 OK 100 100 - 100 - 1.8=100 HG2 ARG 65 - HD3 LYS 80 OK 38 100 - 38 - 2675/3.0=3, 2664/3.0=3...(20) HG3 ARG 65 - HD3 LYS 80 OK 38 100 - 38 - 2675/3.0=3, 2664/3.0=3...(20) HG2 ARG 36 - HD3 LYS 80 OK 16 89 - 18 - 2675/3.0=1, 2664/3.0=1 HG3 ARG 36 - HD3 LYS 80 OK 16 89 - 18 - 2675/3.0=1, 2664/3.0=1 HB3 LEU 35 - HD3 LYS 80 poor 7 71 - 10 - Peak 2698 from cnoeabs.peaks (1.70, 1.70, 28.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 80 + HD3 LYS 80 OK 100 100 - 100 Peak 2699 from cnoeabs.peaks (2.90, 1.70, 28.90 ppm; 3.66 A): 2 out of 8 assignments used, quality = 1.00: * HE2 LYS 80 + HD3 LYS 80 OK 100 100 - 100 - 3.0=100 HE3 LYS 80 + HD3 LYS 80 OK 96 96 - 100 - 3.0=100 HB2 HIS 68 - HD3 LYS 80 OK 18 92 - 19 - 2688/1.8=2, ~8632=2...(8) HB3 HIS 68 - HD3 LYS 80 OK 18 90 - 19 - 2688/1.8=2, ~8632=2...(8) HE3 LYS 37 - HD3 LYS 80 OK 14 100 - 13 - 2688/1.8=2, ~1279=2...(4) HE2 LYS 21 - HD3 LYS 80 lone 9 99 - 9 - ~529=1, ~519=1, 2688/1.8=1 HB3 ASP 73 - HD3 LYS 80 lone 6 96 - 6 - HB2 CYS 54 - HD3 LYS 80 lone 3 100 - 3 - Peak 2700 from cnoeabs.peaks (2.92, 1.70, 28.90 ppm; 3.66 A): 2 out of 8 assignments used, quality = 1.00: * HE3 LYS 80 + HD3 LYS 80 OK 100 100 - 100 - 3.0=100 HE2 LYS 80 + HD3 LYS 80 OK 96 96 - 100 - 3.0=100 HE3 LYS 37 - HD3 LYS 80 OK 13 93 - 13 - ~1279=2, ~1269=2...(4) HB2 HIS 68 - HD3 LYS 80 OK 12 65 - 19 - ~8632=2, 2688/1.8=2...(8) HB3 HIS 68 - HD3 LYS 80 OK 12 63 - 19 - ~8632=2, 2688/1.8=2...(8) HE2 LYS 21 - HD3 LYS 80 lone 9 100 - 9 - ~529=1, ~519=1, 2689/1.8=1 HB3 ASP 73 - HD3 LYS 80 lone 4 73 - 5 - HB2 CYS 54 - HD3 LYS 80 lone 3 99 - 3 - Peak 2704 from cnoeabs.peaks (2.05, 2.90, 41.80 ppm; 4.57 A): 6 out of 48 assignments used, quality = 1.00: * HB2 LYS 80 + HE2 LYS 80 OK 84 100 - 84 - 5.2=68, 2635/7.5=9...(13) HB2 LYS 80 + HE3 LYS 80 OK 80 96 - 84 - 5.2=68, 2635/7.5=9...(13) HB3 LYS 26 + HE2 LYS 80 OK 59 100 - 60 - 2693/3.0=7, ~2687=7...(26) HB3 LYS 26 + HE3 LYS 80 OK 57 95 - 60 - 2693/3.0=7, ~2687=7...(26) HG LEU 41 + HE3 LYS 37 OK 49 99 - 50 - ~7834=10, 8985/3.0=7...(13) HB3 ARG 65 + HE2 LYS 80 OK 47 96 - 49 - 2693/3.0=5, 2682/3.0=5...(26) HB3 ARG 65 - HE3 LYS 80 OK 43 89 - 49 - 2693/3.0=5, 2682/3.0=5...(26) HG3 GLU 56 - HE2 LYS 80 OK 25 99 - 25 - 8326/3.0=5, 8316/3.0=4...(8) HG3 GLU 56 - HE3 LYS 80 OK 23 93 - 25 - 8326/3.0=5, 8316/3.0=4...(8) HG2 PRO 43 - HE2 LYS 80 OK 19 92 - 21 - 2682/3.0=3, 2693/3.0=3...(10) HG2 PRO 43 - HE3 LYS 80 OK 18 84 - 21 - 2682/3.0=3, 2693/3.0=3...(10) HB3 GLU 40 - HE2 LYS 80 OK 16 98 - 17 - ~7951=3, ~7953=2...(7) HB3 GLU 40 - HE3 LYS 80 OK 15 92 - 16 - ~7951=3, ~7953=2...(7) HB2 LYS 80 - HE3 LYS 37 OK 15 100 - 15 - 8985/3.0=2, 3.5/2699=2...(5) HG LEU 41 - HE2 LYS 80 OK 15 99 - 15 - 2.1/7861=2, 2682/3.0=2...(7) HB3 ARG 25 - HE2 LYS 80 OK 15 93 - 16 - 2693/3.0=2, 2682/3.0=2...(7) HB3 ARG 25 - HE3 LYS 80 OK 13 86 - 15 - 2693/3.0=2, 2682/3.0=2...(7) HG LEU 41 - HE3 LYS 80 OK 13 93 - 14 - 2682/3.0=2, 2.1/7861=2...(7) HG LEU 41 - HE2 LYS 21 OK 12 75 - 16 - ~7472=3, 7987/6.3=2...(8) HB3 LYS 26 - HE3 LYS 37 OK 11 100 - 11 - 8985/3.0=1 HB3 PRO 43 - HE2 LYS 80 OK 11 63 - 18 - 2682/3.0=2, 2693/3.0=2...(8) HB3 GLU 40 - HE3 LYS 37 OK 10 98 - 10 - 1358/6.5=2, 4.6/7967=2...(4) HB2 GLU 72 - HE3 LYS 37 OK 10 100 - 10 - ~1261=2, 8985/3.0=2...(5) HB3 PRO 43 - HE3 LYS 80 poor 10 56 - 18 - 2682/3.0=2, 2693/3.0=2...(8) HG3 GLU 56 - HE3 LYS 37 lone 10 99 - 10 - 8316/4.8=2, 8316/4.8=2...(4) HG3 GLU 13 - HE2 LYS 80 poor 9 73 - 13 - 7260/3.8=3, 2682/3.0=1 HG3 GLU 13 - HE3 LYS 80 poor 8 66 - 13 - 7260/3.8=3, 2682/3.0=1 HB3 ARG 25 - HE2 LYS 21 lone 6 67 - 9 - 646/6.3=3, 651/4.8=1, ~524=1 HB2 LYS 80 - HE2 LYS 21 lone 6 78 - 7 - 3.5/2700=1, 3.5/2689=1 HB3 MET 27 - HE2 LYS 80 lone 6 87 - 7 - 4.3/7561=1 HB3 MET 27 - HE3 LYS 80 lone 5 79 - 6 - 4.3/7561=1 HB2 GLU 72 - HE2 LYS 80 lone 5 100 - 5 - HB3 MET 27 - HE3 LYS 37 lone 4 86 - 5 - 4.3/7561=1 HB2 GLU 72 - HE3 LYS 80 lone 4 95 - 4 - HB3 ARG 65 - HE3 LYS 37 lone 4 95 - 4 - HB3 ARG 25 - HE3 LYS 37 lone 3 93 - 3 - HB3 MET 27 - HE2 LYS 21 lone 3 61 - 4 - 4.3/7561=1 HB3 GLU 40 - HE2 LYS 21 lone 3 73 - 4 - HG2 PRO 43 - HE3 LYS 37 lone 2 91 - 2 - HB3 LYS 26 - HE2 LYS 21 lone 2 77 - 3 - HB2 GLU 72 - HE2 LYS 21 lone 2 77 - 3 - HB3 ARG 65 - HE2 LYS 21 lone 2 70 - 2 - HG3 GLU 56 - HE2 LYS 21 lone 1 75 - 2 - HG3 GLU 13 - HE2 LYS 21 lone 1 50 - 3 - HG2 PRO 43 - HE2 LYS 21 lone 1 66 - 2 - HG3 GLU 13 - HE3 LYS 37 lone 1 73 - 2 - HB3 PRO 43 - HE3 LYS 37 lone 1 62 - 2 - HB3 PRO 43 - HE2 LYS 21 lone 1 42 - 2 - Peak 2705 from cnoeabs.peaks (1.94, 2.90, 41.80 ppm; 4.82 A): 5 out of 56 assignments used, quality = 1.00: * HB3 LYS 80 + HE2 LYS 80 OK 91 100 - 91 - 5.2=80, ~2692=9, ~2681=9...(13) HB3 LYS 80 + HE3 LYS 80 OK 87 96 - 91 - 5.2=80, ~2692=9, ~2681=9...(13) HB2 ARG 65 + HE2 LYS 80 OK 52 99 - 53 - 2683/3.0=6, 2694/3.0=5...(26) HB2 ARG 65 + HE3 LYS 80 OK 49 93 - 53 - 2683/3.0=6, 2694/3.0=5...(26) HB VAL 69 + HE2 LYS 80 OK 46 100 - 46 - 2654/3.0=5, 2683/3.0=5...(18) HB VAL 69 - HE3 LYS 80 OK 43 95 - 45 - 2654/3.0=5, 2683/3.0=5...(18) HB VAL 81 - HE2 LYS 80 OK 26 97 - 27 - ~8904=4, 2683/3.0=4...(9) HB VAL 81 - HE3 LYS 80 OK 24 90 - 27 - ~8904=4, 2683/3.0=4...(8) HB3 ARG 36 - HE2 LYS 80 OK 21 85 - 24 - 2683/3.0=3, 2694/3.0=2...(14) HG3 PRO 43 - HE2 LYS 80 OK 20 97 - 21 - 2683/3.0=3, 2694/3.0=3...(9) HB2 GLU 56 - HE2 LYS 80 OK 20 76 - 26 - ~8326=3, 2683/3.0=2...(14) HG3 PRO 11 - HE2 LYS 80 OK 19 100 - 19 - 8940/3.0=9, 2694/3.0=2...(5) HB3 ARG 36 - HE3 LYS 80 OK 19 77 - 24 - 2683/3.0=3, 2694/3.0=2...(14) HG3 PRO 43 - HE3 LYS 80 OK 19 90 - 21 - 2683/3.0=3, 2694/3.0=3...(8) HG3 PRO 11 - HE3 LYS 80 OK 18 95 - 19 - 8940/3.0=9, 2694/3.0=2...(5) HB2 GLU 56 - HE3 LYS 80 OK 17 68 - 26 - ~8326=3, 2683/3.0=2...(14) HB3 LYS 80 - HE3 LYS 37 OK 14 100 - 14 - 3.5/2699=2, 3.5/2688=2...(5) HB2 ARG 25 - HE2 LYS 80 OK 13 73 - 18 - 7539/3.8=3, 2683/3.0=2...(7) HB2 ARG 25 - HE3 LYS 80 OK 12 66 - 18 - 7539/3.8=3, 2683/3.0=2...(7) HB VAL 69 - HE2 LYS 21 OK 11 77 - 14 - ~7454=3, 3.0/8624=2...(5) HG2 GLU 13 - HE2 LYS 80 OK 10 73 - 14 - 7261/3.8=3, 2683/3.0=1 HG2 GLU 13 - HE3 LYS 80 poor 9 66 - 14 - 7261/3.8=3, 2683/3.0=1 HB VAL 69 - HE3 LYS 37 lone 8 100 - 8 - 4.4/8658=1 HB3 ARG 36 - HE3 LYS 37 lone 8 84 - 10 - 6464/7.3=4 QE MET 82 - HE2 LYS 80 lone 7 81 - 9 - 8914/3.8=3 HB3 LYS 80 - HE2 LYS 21 lone 7 78 - 9 - 3.5/2700=1, 3.5/2689=1 HB2 GLU 56 - HE3 LYS 37 lone 7 75 - 9 - 6464/7.3=2, 8319/4.8=1 QE MET 82 - HE3 LYS 80 lone 6 73 - 8 - 8914/3.8=3 QE MET 59 - HE2 LYS 80 lone 5 99 - 5 - QE MET 59 - HE3 LYS 80 lone 5 93 - 5 - HG2 GLU 75 - HE3 LYS 37 lone 4 82 - 5 - 8771/6.5=2 HB2 ARG 25 - HE2 LYS 21 lone 4 50 - 9 - 636/6.3=3, ~524=1 HB2 ARG 65 - HE3 LYS 37 lone 4 99 - 4 - HB VAL 81 - HE3 LYS 37 lone 4 96 - 4 - HG2 GLU 75 - HE2 LYS 80 lone 4 83 - 5 - HG2 GLU 75 - HE2 LYS 21 lone 4 57 - 7 - ~523=1 HG3 PRO 11 - HE2 LYS 21 lone 4 77 - 5 - QE MET 59 - HE3 LYS 37 lone 4 98 - 4 - HG2 GLU 75 - HE3 LYS 80 lone 3 75 - 4 - HG3 PRO 11 - HE3 LYS 37 lone 3 100 - 3 - HB3 ARG 36 - HE2 LYS 21 lone 3 59 - 5 - 7820/7341=1 HB2 GLU 75 - HE2 LYS 21 lone 3 42 - 6 - ~523=1 HG3 PRO 43 - HE3 LYS 37 lone 3 96 - 3 - QE MET 82 - HE3 LYS 37 lone 2 80 - 3 - HB2 GLU 75 - HE2 LYS 80 lone 2 63 - 4 - HB2 GLU 75 - HE3 LYS 37 lone 2 62 - 4 - 8775/1.8=1 HB2 ARG 25 - HE3 LYS 37 lone 2 73 - 3 - HB2 ARG 65 - HE2 LYS 21 lone 2 75 - 3 - QE MET 59 - HE2 LYS 21 lone 2 74 - 3 - HB2 GLU 75 - HE3 LYS 80 lone 2 56 - 4 - HB VAL 81 - HE2 LYS 21 lone 2 71 - 3 - HB2 GLU 56 - HE2 LYS 21 lone 2 52 - 3 - HG3 PRO 43 - HE2 LYS 21 lone 2 71 - 2 - HG2 GLU 13 - HE2 LYS 21 lone 2 50 - 3 - HG2 GLU 13 - HE3 LYS 37 lone 1 73 - 2 - QE MET 82 - HE2 LYS 21 lone 1 56 - 2 - Peak 2706 from cnoeabs.peaks (1.40, 2.90, 41.80 ppm; 3.74 A): 6 out of 28 assignments used, quality = 1.00: * HG2 LYS 80 + HE2 LYS 80 OK 99 100 - 99 - 3.8=99 HG2 LYS 80 + HE3 LYS 80 OK 95 96 - 99 - 3.8=99 HG3 LYS 26 + HE2 LYS 80 OK 54 98 - 56 - 2684/3.0=7, 2695/3.0=7...(28) HG2 LYS 26 + HE2 LYS 80 OK 54 98 - 56 - 2684/3.0=7, 2695/3.0=7...(28) HG3 LYS 26 + HE3 LYS 80 OK 50 92 - 55 - 2684/3.0=7, 2695/3.0=7...(28) HG2 LYS 26 + HE3 LYS 80 OK 50 92 - 55 - 2684/3.0=7, 2695/3.0=7...(28) QB ALA 61 - HE2 LYS 80 OK 20 100 - 20 - 2.9/8450=2, 2695/3.0=2...(8) QB ALA 61 - HE3 LYS 80 OK 18 95 - 19 - 2695/3.0=2, 2684/3.0=2...(8) HB3 LEU 20 - HE2 LYS 21 OK 17 46 - 37 - ~7473=6, 3.1/7470=3...(19) QB ALA 61 - HE3 LYS 37 OK 17 100 - 17 - 2.9/8450=3, 8441/3.0=2...(8) HB3 LEU 20 - HE3 LYS 37 OK 16 67 - 24 - ~8970=2, 400/3.0=2...(13) HG LEU 35 - HE2 LYS 80 OK 11 78 - 13 - 2684/3.0=1, 2.1/7799=1...(5) HG LEU 35 - HE3 LYS 37 OK 11 78 - 14 - 1094/3.0=2, 2.1/7799=2...(8) HG LEU 35 - HE2 LYS 21 OK 10 54 - 19 - ~7474=5, 1094/3.6=3...(5) HG LEU 35 - HE3 LYS 80 poor 10 71 - 13 - 2684/3.0=1, 2695/3.0=1...(5) HG2 LYS 80 - HE3 LYS 37 lone 9 100 - 9 - 3.0/2699=2, 3.0/2688=1 HG2 LYS 26 - HE3 LYS 37 lone 7 98 - 7 - HG3 LYS 26 - HE3 LYS 37 lone 7 98 - 7 - QB ALA 48 - HE2 LYS 80 lone 7 89 - 8 - 2695/3.0=1, 2684/3.0=1 QB ALA 61 - HE2 LYS 21 lone 6 77 - 8 - 2.9/8450=1 HB3 LEU 20 - HE2 LYS 80 lone 6 68 - 9 - QB ALA 48 - HE3 LYS 80 lone 6 81 - 7 - 2695/3.0=1, 2684/3.0=1 HB3 LEU 20 - HE3 LYS 80 lone 5 61 - 9 - QB ALA 48 - HE3 LYS 37 lone 5 88 - 5 - HG2 LYS 80 - HE2 LYS 21 lone 5 78 - 6 - 3.0/2700=1 QB ALA 48 - HE2 LYS 21 lone 2 63 - 3 - HG3 LYS 26 - HE2 LYS 21 lone 1 73 - 2 - HG2 LYS 26 - HE2 LYS 21 lone 1 73 - 2 - Peak 2707 from cnoeabs.peaks (1.45, 2.90, 41.80 ppm; 3.78 A): 2 out of 28 assignments used, quality = 1.00: * HG3 LYS 80 + HE2 LYS 80 OK 100 100 - 100 - 3.8=100 HG3 LYS 80 + HE3 LYS 80 OK 96 96 - 100 - 3.8=100 HG3 LYS 84 - HE2 LYS 80 OK 28 85 - 33 - 2685/3.0=4, 2696/3.0=4...(15) HG2 LYS 84 - HE2 LYS 80 OK 28 85 - 33 - 2685/3.0=4, 2696/3.0=4...(15) HG2 LYS 84 - HE3 LYS 80 OK 25 77 - 33 - 2685/3.0=4, 2696/3.0=4...(15) HG3 LYS 84 - HE3 LYS 80 OK 25 77 - 33 - 2685/3.0=4, 2696/3.0=4...(15) QB ALA 79 - HE2 LYS 80 OK 21 87 - 25 - 2618/5.8=6, 2685/3.0=4...(8) QB ALA 79 - HE3 LYS 80 OK 20 79 - 25 - 2618/5.8=6, 2685/3.0=4...(8) QB ALA 45 - HE2 LYS 80 OK 12 96 - 13 - 8071/3.0=4, 2685/3.0=2...(4) QB ALA 45 - HE3 LYS 80 OK 12 89 - 13 - 8071/3.0=4, 8065/1.8=2...(4) QB ALA 39 - HE2 LYS 80 OK 11 97 - 11 - 2685/3.0=2, 2696/3.0=2...(4) HB3 ARG 16 - HE2 LYS 80 OK 10 100 - 10 - 2696/3.0=2, 2685/3.0=2 QB ALA 39 - HE3 LYS 80 OK 10 90 - 11 - 2685/3.0=2, 2696/3.0=2...(4) HB3 ARG 16 - HE3 LYS 80 lone 10 95 - 10 - 2696/3.0=2, 2685/3.0=2 HG3 LYS 80 - HE3 LYS 37 lone 9 100 - 9 - 3.0/2699=2, 3.0/2688=1 QB ALA 39 - HE3 LYS 37 lone 8 96 - 8 - 7929/6.5=2, 7940/3.0=1...(4) QB ALA 39 - HE2 LYS 21 poor 7 71 - 10 - 7925/7.4=2, 7940/3.6=1...(4) HG3 LYS 84 - HE3 LYS 37 lone 6 84 - 7 - HG2 LYS 84 - HE3 LYS 37 lone 6 84 - 7 - HB3 ARG 16 - HE3 LYS 37 lone 5 100 - 5 - ~1261=1 HG3 LYS 80 - HE2 LYS 21 lone 4 78 - 5 - 3.0/2700=1 HG3 LYS 84 - HE2 LYS 21 lone 3 59 - 6 - HG2 LYS 84 - HE2 LYS 21 lone 3 59 - 6 - QB ALA 79 - HE3 LYS 37 lone 2 86 - 3 - QB ALA 45 - HE3 LYS 37 lone 2 95 - 2 - HB3 ARG 16 - HE2 LYS 21 lone 2 77 - 2 - QB ALA 79 - HE2 LYS 21 lone 2 61 - 3 - QB ALA 45 - HE2 LYS 21 lone 2 70 - 2 - Peak 2708 from cnoeabs.peaks (1.56, 2.90, 41.80 ppm; 3.50 A): 2 out of 24 assignments used, quality = 1.00: * HD2 LYS 80 + HE2 LYS 80 OK 100 100 - 100 - 3.0=100 HD2 LYS 80 + HE3 LYS 80 OK 96 96 - 100 - 3.0=100 HG2 ARG 65 - HE2 LYS 80 OK 34 100 - 34 - 2697/3.0=6, 2675/3.8=3...(17) HG3 ARG 65 - HE2 LYS 80 OK 34 100 - 34 - 2697/3.0=6, 2675/3.8=3...(17) HG2 ARG 65 - HE3 LYS 80 OK 32 96 - 34 - 2697/3.0=6, 2675/3.8=3...(17) HG3 ARG 65 - HE3 LYS 80 OK 32 96 - 34 - 2697/3.0=6, 2675/3.8=3...(17) HG3 ARG 36 - HE2 LYS 80 OK 15 89 - 16 - 2697/3.0=2, 2675/3.8=2...(5) HG2 ARG 36 - HE2 LYS 80 OK 15 89 - 16 - 2697/3.0=2, 2675/3.8=2...(5) HG3 ARG 36 - HE3 LYS 80 OK 13 81 - 16 - 2697/3.0=2, 2675/3.8=2...(5) HG2 ARG 36 - HE3 LYS 80 OK 13 81 - 16 - 2697/3.0=2, 2675/3.8=2...(5) HD2 LYS 80 - HE3 LYS 37 OK 12 100 - 12 - 2688=2, 1.8/2699=2...(4) HB3 LEU 35 - HE2 LYS 80 poor 9 71 - 12 - 3.1/7799=1, 2697/3.0=1 HB3 LEU 35 - HE3 LYS 37 poor 8 70 - 12 - 3.1/7799=2, ~1078=2...(5) HB3 LEU 35 - HE3 LYS 80 poor 8 63 - 12 - 2697/3.0=1, 3.1/7799=1 HD2 LYS 80 - HE2 LYS 21 lone 6 78 - 8 - 2689=1, ~529=1...(4) HB3 LEU 35 - HE2 LYS 21 poor 6 48 - 13 - ~7474=4, 3.1/7799=3, ~7466=2 HG3 ARG 36 - HE3 LYS 37 lone 3 88 - 3 - 6465/7.3=2 HG2 ARG 36 - HE3 LYS 37 lone 3 88 - 3 - 6465/7.3=2 HG3 ARG 65 - HE3 LYS 37 lone 2 100 - 2 - HG2 ARG 65 - HE3 LYS 37 lone 2 100 - 2 - HG3 ARG 36 - HE2 LYS 21 lone 1 63 - 2 - HG2 ARG 36 - HE2 LYS 21 lone 1 63 - 2 - HG3 ARG 65 - HE2 LYS 21 lone 1 78 - 1 - HG2 ARG 65 - HE2 LYS 21 lone 1 78 - 1 - Peak 2709 from cnoeabs.peaks (1.70, 2.90, 41.80 ppm; 3.80 A): 3 out of 24 assignments used, quality = 1.00: * HD3 LYS 80 + HE2 LYS 80 OK 100 100 - 100 - 3.0=100 HD3 LYS 80 + HE3 LYS 80 OK 96 96 - 100 - 3.0=100 HB2 LYS 26 + HE2 LYS 80 OK 45 97 - 47 - 2687/3.0=8, 709/3.8=4...(24) HB2 LYS 26 - HE3 LYS 80 OK 42 91 - 47 - 2687/3.0=8, 708/3.8=4...(24) HB2 MET 76 - HE2 LYS 80 OK 22 89 - 25 - 2687/3.0=4, ~2692=3...(12) HB2 MET 76 - HE3 LYS 80 OK 20 81 - 25 - 2687/3.0=4, ~2692=3...(12) HB2 MET 42 - HE2 LYS 80 OK 15 93 - 16 - 8037/3.8=3, 2687/3.0=2...(8) HD3 LYS 80 - HE3 LYS 37 OK 14 100 - 14 - 2699=3, ~1279=2, ~1269=2 HB2 MET 42 - HE3 LYS 80 OK 14 86 - 16 - 8037/3.8=3, 2687/3.0=2...(8) HG2 ARG 31 - HE2 LYS 21 OK 14 74 - 18 - 957/3.0=2, 957/3.0=2...(8) HB2 MET 42 - HE3 LYS 37 OK 12 93 - 13 - 1442/1.8=3, 7990/7.3=2...(6) HB2 MET 76 - HE2 LYS 21 OK 12 63 - 19 - ~8035=7, 2534/3.0=2...(7) HG3 ARG 63 - HE2 LYS 80 OK 11 100 - 10 - 2687/3.0=1, ~2071=1 HG3 ARG 63 - HE3 LYS 80 poor 10 95 - 10 - 2687/3.0=1, ~2071=1 HG2 ARG 31 - HE2 LYS 80 lone 9 99 - 9 - 2687/3.0=1 HG2 ARG 31 - HE3 LYS 80 lone 8 93 - 9 - 2687/3.0=1 HD3 LYS 80 - HE2 LYS 21 lone 7 78 - 9 - 2700=2, ~529=2, ~519=1 HG3 ARG 63 - HE2 LYS 21 lone 6 77 - 7 - 2079/4.8=1, 2077/4.8=1 HB2 LYS 26 - HE3 LYS 37 lone 4 97 - 4 - HB2 MET 42 - HE2 LYS 21 lone 3 67 - 5 - ~8035=4 HB2 MET 76 - HE3 LYS 37 lone 2 88 - 3 - HG2 ARG 31 - HE3 LYS 37 lone 2 98 - 2 - HG3 ARG 63 - HE3 LYS 37 lone 2 100 - 2 - HB2 LYS 26 - HE2 LYS 21 lone 1 72 - 2 - Peak 2710 from cnoeabs.peaks (2.90, 2.90, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 80 + HE2 LYS 80 OK 100 100 - 100 HE3 LYS 37 + HE3 LYS 37 OK 100 100 - 100 HE3 LYS 80 + HE3 LYS 80 OK 89 89 - 100 HE2 LYS 21 + HE2 LYS 21 OK 75 75 - 100 Peak 2711 from cnoeabs.peaks (2.92, 2.90, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE2 LYS 80 + HE2 LYS 80 OK 96 96 - 100 HE3 LYS 80 + HE3 LYS 80 OK 96 96 - 100 HE3 LYS 37 + HE3 LYS 37 OK 93 93 - 100 HE2 LYS 21 + HE2 LYS 21 OK 76 76 - 100 Reference assignment not found: HE3 LYS 80 - HE2 LYS 80 Peak 2713 from cnoeabs.peaks (7.69, 2.92, 41.80 ppm; 5.65 A): 2 out of 8 assignments used, quality = 0.99: * H LYS 80 + HE3 LYS 80 OK 92 100 - 92 - 7.5=43, 2635/5.2=28...(13) H LYS 80 + HE2 LYS 80 OK 88 96 - 92 - 7.5=43, 2635/5.2=28...(13) H LEU 62 - HE3 LYS 80 OK 36 73 - 49 - 2680/3.0=10, 2691/3.0=9...(13) H LEU 62 - HE2 LYS 80 OK 33 66 - 50 - 2680/3.0=10, 2691/3.0=9...(14) H LEU 62 - HE3 LYS 37 OK 23 63 - 37 - 7845/3.9=9, 7839/3.9=8...(12) H LYS 80 - HE3 LYS 37 OK 15 93 - 16 - 7839/3.9=3, 7845/3.9=3...(5) H LEU 62 - HE2 LYS 21 poor 8 51 - 15 - 4.7/8450=2, 6832/3.0=1...(5) H LYS 80 - HE2 LYS 21 lone 7 79 - 9 - 6.0/2700=1, 4.0/2644=1 Peak 2715 from cnoeabs.peaks (2.05, 2.92, 41.80 ppm; 4.59 A): 5 out of 48 assignments used, quality = 1.00: * HB2 LYS 80 + HE3 LYS 80 OK 85 100 - 85 - 5.2=69, 2635/7.5=9...(13) HB2 LYS 80 + HE2 LYS 80 OK 81 96 - 85 - 5.2=69, 2635/7.5=9...(13) HB3 LYS 26 + HE3 LYS 80 OK 60 100 - 60 - 2693/3.0=7, ~2687=7...(26) HB3 LYS 26 + HE2 LYS 80 OK 57 95 - 60 - 2693/3.0=7, ~2687=7...(26) HB3 ARG 65 + HE3 LYS 80 OK 47 96 - 50 - 2693/3.0=5, 2682/3.0=5...(26) HG LEU 41 - HE3 LYS 37 OK 44 90 - 49 - ~7834=10, 8985/3.0=7...(13) HB3 ARG 65 - HE2 LYS 80 OK 44 89 - 50 - 2693/3.0=5, 2682/3.0=5...(26) HG3 GLU 56 - HE3 LYS 80 OK 25 99 - 25 - 8326/3.0=5, 8316/3.0=4...(8) HG3 GLU 56 - HE2 LYS 80 OK 23 93 - 25 - 8326/3.0=5, 8316/3.0=4...(8) HG2 PRO 43 - HE3 LYS 80 OK 20 92 - 21 - 2682/3.0=3, 2693/3.0=3...(10) HG2 PRO 43 - HE2 LYS 80 OK 18 84 - 21 - 2682/3.0=3, 2693/3.0=3...(10) HB3 GLU 40 - HE3 LYS 80 OK 16 98 - 16 - ~7951=3, ~7953=2...(6) HB3 GLU 40 - HE2 LYS 80 OK 15 92 - 16 - ~7951=3, ~7953=2...(7) HB3 ARG 25 - HE3 LYS 80 OK 15 93 - 16 - 2693/3.0=2, 2682/3.0=2...(7) HB2 LYS 80 - HE3 LYS 37 OK 14 93 - 15 - 8985/3.0=2, 3.5/2700=2...(6) HB3 ARG 25 - HE2 LYS 80 OK 13 86 - 16 - 2693/3.0=2, 2682/3.0=2...(7) HG LEU 41 - HE3 LYS 80 OK 13 99 - 14 - 2682/3.0=2, 2693/3.0=2...(5) HG LEU 41 - HE2 LYS 80 OK 13 93 - 14 - 2682/3.0=2, 2.1/7861=2...(7) HG LEU 41 - HE2 LYS 21 OK 12 76 - 16 - ~7472=3, 7987/6.3=2...(8) HB3 PRO 43 - HE3 LYS 80 OK 11 63 - 18 - 2682/3.0=2, 2693/3.0=2...(8) HB3 LYS 26 - HE3 LYS 37 OK 10 93 - 11 - 8985/3.0=1 HB3 PRO 43 - HE2 LYS 80 OK 10 56 - 18 - 2682/3.0=2, 2693/3.0=2...(8) HG3 GLU 13 - HE3 LYS 80 poor 10 73 - 13 - 7260/3.8=3, 2682/3.0=1 HB2 GLU 72 - HE3 LYS 37 lone 9 93 - 10 - ~1261=2, 8985/3.0=2...(5) HG3 GLU 56 - HE3 LYS 37 lone 9 90 - 10 - 8316/4.8=2, 8316/4.8=2...(4) HB3 GLU 40 - HE3 LYS 37 lone 9 89 - 10 - 1358/6.5=3, ~7956=2...(4) HG3 GLU 13 - HE2 LYS 80 poor 9 66 - 13 - 7260/3.8=3, 2682/3.0=1 HB3 ARG 25 - HE2 LYS 21 lone 6 69 - 9 - 646/6.3=3, 651/4.8=1, ~524=1 HB2 LYS 80 - HE2 LYS 21 lone 6 79 - 8 - 3.5/2700=1, 3.5/2689=1 HB3 MET 27 - HE3 LYS 80 lone 5 87 - 6 - 4.3/7561=1 HB3 MET 27 - HE2 LYS 80 lone 5 79 - 6 - 4.3/7561=1 HB2 GLU 72 - HE2 LYS 80 lone 5 95 - 5 - HB2 GLU 72 - HE3 LYS 80 lone 4 100 - 4 - HB3 MET 27 - HE3 LYS 37 lone 4 76 - 5 - 4.3/7561=1 HB3 ARG 65 - HE3 LYS 37 lone 3 86 - 4 - HB3 MET 27 - HE2 LYS 21 lone 3 62 - 4 - 4.3/7561=1 HB3 ARG 25 - HE3 LYS 37 lone 3 83 - 3 - HB3 GLU 40 - HE2 LYS 21 lone 2 75 - 3 - HB3 LYS 26 - HE2 LYS 21 lone 2 79 - 3 - HG2 PRO 43 - HE3 LYS 37 lone 2 81 - 2 - HB2 GLU 72 - HE2 LYS 21 lone 2 79 - 2 - HB3 ARG 65 - HE2 LYS 21 lone 2 71 - 2 - HG3 GLU 56 - HE2 LYS 21 lone 2 76 - 2 - HG3 GLU 13 - HE2 LYS 21 lone 1 51 - 3 - HG2 PRO 43 - HE2 LYS 21 lone 1 67 - 2 - HG3 GLU 13 - HE3 LYS 37 lone 1 63 - 2 - HB3 PRO 43 - HE3 LYS 37 lone 1 53 - 2 - HB3 PRO 43 - HE2 LYS 21 lone 1 42 - 2 - Peak 2716 from cnoeabs.peaks (1.94, 2.92, 41.80 ppm; 4.91 A): 4 out of 56 assignments used, quality = 1.00: * HB3 LYS 80 + HE3 LYS 80 OK 93 100 - 93 - 5.2=85, ~2692=10...(13) HB3 LYS 80 + HE2 LYS 80 OK 89 96 - 93 - 5.2=85, ~2692=10...(13) HB2 ARG 65 + HE3 LYS 80 OK 53 99 - 54 - 2683/3.0=6, 2694/3.0=5...(26) HB2 ARG 65 + HE2 LYS 80 OK 50 93 - 54 - 2683/3.0=6, 2694/3.0=5...(26) HB VAL 69 - HE3 LYS 80 OK 45 100 - 45 - 2654/3.0=6, 2683/3.0=5...(17) HB VAL 69 - HE2 LYS 80 OK 43 95 - 45 - 2654/3.0=6, 2683/3.0=5...(18) HB VAL 81 - HE3 LYS 80 OK 26 97 - 27 - ~8904=4, 2683/3.0=4...(8) HB VAL 81 - HE2 LYS 80 OK 24 90 - 27 - ~8904=4, 2683/3.0=4...(8) HB3 ARG 36 - HE3 LYS 80 OK 21 85 - 25 - 2683/3.0=3, 2694/3.0=2...(14) HG3 PRO 43 - HE3 LYS 80 OK 21 97 - 22 - 2683/3.0=3, 2694/3.0=3...(9) HB2 GLU 56 - HE3 LYS 80 OK 20 76 - 26 - ~8326=3, 2683/3.0=2...(15) HG3 PRO 11 - HE3 LYS 80 OK 19 100 - 20 - 8940/3.0=9, 2694/3.0=2...(5) HB3 ARG 36 - HE2 LYS 80 OK 19 77 - 25 - 2683/3.0=3, 2694/3.0=2...(14) HG3 PRO 43 - HE2 LYS 80 OK 19 90 - 22 - 2683/3.0=3, 2694/3.0=3...(9) HG3 PRO 11 - HE2 LYS 80 OK 19 95 - 20 - 8940/3.0=9, 2694/3.0=2...(5) HB2 GLU 56 - HE2 LYS 80 OK 18 68 - 26 - ~8326=3, 2683/3.0=2...(15) HB2 ARG 25 - HE3 LYS 80 OK 14 73 - 19 - 7539/3.8=3, 2683/3.0=2...(7) HB3 LYS 80 - HE3 LYS 37 OK 14 93 - 15 - 3.5/2700=2, ~8985=2...(6) HB2 ARG 25 - HE2 LYS 80 OK 12 66 - 19 - 7539/3.8=3, 2683/3.0=2...(7) HG2 GLU 13 - HE3 LYS 80 OK 10 73 - 14 - 7261/3.8=4, 2683/3.0=1 HB VAL 69 - HE2 LYS 21 OK 10 79 - 13 - ~7454=3, 3.0/8624=2...(5) HG2 GLU 13 - HE2 LYS 80 poor 9 66 - 14 - 7261/3.8=4, 2683/3.0=1 HB3 LYS 80 - HE2 LYS 21 lone 7 79 - 9 - 3.5/2700=1, 3.5/2689=1 HB3 ARG 36 - HE3 LYS 37 lone 7 74 - 10 - 6464/7.3=4 QE MET 82 - HE3 LYS 80 lone 7 81 - 9 - 8914/3.8=3 HB VAL 69 - HE3 LYS 37 lone 7 93 - 7 - 4.4/8658=1 QE MET 82 - HE2 LYS 80 lone 6 73 - 9 - 8914/3.8=3 HB2 GLU 56 - HE3 LYS 37 lone 6 65 - 9 - 6464/7.3=2, 8319/4.8=1 QE MET 59 - HE3 LYS 80 lone 5 99 - 5 - QE MET 59 - HE2 LYS 80 lone 5 93 - 5 - HB2 ARG 25 - HE2 LYS 21 lone 5 51 - 9 - 636/6.3=3, ~524=1, 641/4.8=1 HG2 GLU 75 - HE2 LYS 21 lone 4 59 - 7 - ~523=1 HB2 ARG 65 - HE3 LYS 37 lone 4 90 - 4 - HG2 GLU 75 - HE3 LYS 37 lone 4 72 - 6 - 8771/6.5=2, ~8775=1 HG3 PRO 11 - HE2 LYS 21 lone 4 78 - 5 - HG2 GLU 75 - HE3 LYS 80 lone 4 83 - 5 - HB VAL 81 - HE3 LYS 37 lone 4 87 - 4 - HG2 GLU 75 - HE2 LYS 80 lone 4 75 - 5 - QE MET 59 - HE3 LYS 37 lone 3 90 - 4 - HB2 GLU 75 - HE2 LYS 21 lone 3 42 - 7 - ~523=1 HG3 PRO 11 - HE3 LYS 37 lone 3 92 - 3 - HB3 ARG 36 - HE2 LYS 21 lone 3 60 - 5 - 7820/7341=1 HB2 GLU 75 - HE3 LYS 80 lone 2 63 - 4 - HB2 ARG 65 - HE2 LYS 21 lone 2 76 - 3 - HG3 PRO 43 - HE3 LYS 37 lone 2 87 - 3 - QE MET 59 - HE2 LYS 21 lone 2 75 - 3 - HB2 GLU 75 - HE2 LYS 80 lone 2 56 - 4 - QE MET 82 - HE3 LYS 37 lone 2 70 - 3 - HB2 ARG 25 - HE3 LYS 37 lone 2 63 - 3 - HB2 GLU 75 - HE3 LYS 37 lone 2 53 - 4 - 8775/1.8=1 HB VAL 81 - HE2 LYS 21 lone 2 72 - 3 - HG3 PRO 43 - HE2 LYS 21 lone 2 72 - 2 - HG2 GLU 13 - HE2 LYS 21 lone 2 51 - 3 - HB2 GLU 56 - HE2 LYS 21 lone 2 53 - 3 - HG2 GLU 13 - HE3 LYS 37 lone 1 63 - 2 - QE MET 82 - HE2 LYS 21 lone 1 57 - 2 - Peak 2717 from cnoeabs.peaks (1.40, 2.92, 41.80 ppm; 3.70 A): 6 out of 28 assignments used, quality = 1.00: * HG2 LYS 80 + HE3 LYS 80 OK 97 100 - 97 - 3.8=96, 2627/5.8=3...(9) HG2 LYS 80 + HE2 LYS 80 OK 93 96 - 97 - 3.8=96, 2627/5.8=3...(9) HG2 LYS 26 + HE3 LYS 80 OK 53 98 - 55 - 2684/3.0=7, 2695/3.0=7...(26) HG3 LYS 26 + HE3 LYS 80 OK 53 98 - 55 - 2684/3.0=7, 2695/3.0=7...(26) HG2 LYS 26 + HE2 LYS 80 OK 49 92 - 54 - 2684/3.0=7, 2695/3.0=7...(26) HG3 LYS 26 + HE2 LYS 80 OK 49 92 - 54 - 2684/3.0=7, 2695/3.0=7...(26) QB ALA 61 - HE3 LYS 80 OK 18 100 - 18 - 2695/3.0=2, 2684/3.0=2...(8) QB ALA 61 - HE2 LYS 80 OK 17 95 - 18 - 2695/3.0=2, 2684/3.0=2...(7) HB3 LEU 20 - HE2 LYS 21 OK 17 47 - 36 - ~7473=6, 3.1/7470=3...(19) QB ALA 61 - HE3 LYS 37 OK 14 92 - 15 - 2.9/8450=3, 8441/3.0=2...(7) HB3 LEU 20 - HE3 LYS 37 OK 14 58 - 24 - ~8970=2, 400/3.0=2...(12) HG LEU 35 - HE3 LYS 80 OK 10 78 - 13 - 2684/3.0=1, 2695/3.0=1...(5) HG LEU 35 - HE2 LYS 21 poor 10 55 - 18 - ~7474=5, 1094/3.6=3...(5) HG LEU 35 - HE2 LYS 80 poor 9 71 - 13 - 2684/3.0=1, 2695/3.0=1...(5) HG LEU 35 - HE3 LYS 37 poor 9 67 - 13 - 1094/3.0=2, 2.1/7799=2...(7) HG2 LYS 80 - HE3 LYS 37 lone 8 93 - 8 - 3.0/2700=1, 3.0/2689=1 HG2 LYS 26 - HE3 LYS 37 lone 6 89 - 7 - HG3 LYS 26 - HE3 LYS 37 lone 6 89 - 7 - QB ALA 48 - HE3 LYS 80 lone 6 89 - 7 - 2695/3.0=1 QB ALA 61 - HE2 LYS 21 lone 6 78 - 8 - QB ALA 48 - HE2 LYS 80 lone 6 81 - 7 - 2695/3.0=1 HB3 LEU 20 - HE3 LYS 80 lone 6 68 - 8 - HB3 LEU 20 - HE2 LYS 80 lone 5 61 - 8 - HG2 LYS 80 - HE2 LYS 21 lone 5 79 - 6 - 3.0/2700=1 QB ALA 48 - HE3 LYS 37 lone 4 78 - 4 - QB ALA 48 - HE2 LYS 21 lone 2 64 - 3 - HG3 LYS 26 - HE2 LYS 21 lone 1 75 - 2 - HG2 LYS 26 - HE2 LYS 21 lone 1 75 - 2 - Peak 2718 from cnoeabs.peaks (1.45, 2.92, 41.80 ppm; 3.86 A): 2 out of 28 assignments used, quality = 1.00: * HG3 LYS 80 + HE3 LYS 80 OK 100 100 - 100 - 3.8=100 HG3 LYS 80 + HE2 LYS 80 OK 96 96 - 100 - 3.8=100 HG2 LYS 84 - HE3 LYS 80 OK 29 85 - 34 - 2685/3.0=5, 2696/3.0=4...(15) HG3 LYS 84 - HE3 LYS 80 OK 29 85 - 34 - 2685/3.0=5, 2696/3.0=4...(15) HG3 LYS 84 - HE2 LYS 80 OK 26 77 - 34 - 2685/3.0=5, 2696/3.0=4...(15) HG2 LYS 84 - HE2 LYS 80 OK 26 77 - 34 - 2685/3.0=5, 2696/3.0=4...(15) QB ALA 79 - HE3 LYS 80 OK 23 87 - 26 - 2618/5.8=7, 3.6/2713=4...(8) QB ALA 79 - HE2 LYS 80 OK 21 79 - 26 - 2618/5.8=7, 3.6/2713=4...(8) QB ALA 45 - HE3 LYS 80 OK 13 96 - 14 - 8071/3.0=4, 8065/1.8=2...(4) QB ALA 45 - HE2 LYS 80 OK 11 89 - 13 - 8071/3.0=4, 2685/3.0=2 QB ALA 39 - HE3 LYS 80 OK 11 97 - 11 - 2685/3.0=2, 2696/3.0=2...(5) QB ALA 39 - HE2 LYS 80 OK 11 90 - 12 - 2685/3.0=2, 2696/3.0=2...(5) HB3 ARG 16 - HE3 LYS 80 OK 10 100 - 10 - 2696/3.0=2, 2685/3.0=2...(4) HB3 ARG 16 - HE2 LYS 80 poor 10 95 - 10 - 2696/3.0=2, 2685/3.0=2...(4) HG3 LYS 80 - HE3 LYS 37 lone 8 93 - 9 - 3.0/2700=2, 3.0/2689=1, 2678=1 QB ALA 39 - HE2 LYS 21 poor 8 72 - 11 - 7925/7.4=2, 7940/3.6=1...(4) QB ALA 39 - HE3 LYS 37 lone 7 87 - 9 - 7929/6.5=2, 7940/3.0=1...(4) HG3 LYS 84 - HE3 LYS 37 lone 5 74 - 7 - HG2 LYS 84 - HE3 LYS 37 lone 5 74 - 7 - HB3 ARG 16 - HE3 LYS 37 lone 5 92 - 5 - ~1261=1 HG3 LYS 80 - HE2 LYS 21 lone 5 79 - 6 - 3.0/2700=1, 3.0/2689=1 HG3 LYS 84 - HE2 LYS 21 lone 4 60 - 6 - HG2 LYS 84 - HE2 LYS 21 lone 4 60 - 6 - QB ALA 79 - HE3 LYS 37 lone 2 76 - 3 - QB ALA 45 - HE3 LYS 37 lone 2 86 - 2 - HB3 ARG 16 - HE2 LYS 21 lone 2 78 - 2 - QB ALA 79 - HE2 LYS 21 lone 2 62 - 3 - QB ALA 45 - HE2 LYS 21 lone 2 71 - 2 - Peak 2719 from cnoeabs.peaks (1.56, 2.92, 41.80 ppm; 3.49 A): 2 out of 24 assignments used, quality = 1.00: * HD2 LYS 80 + HE3 LYS 80 OK 100 100 - 100 - 3.0=100 HD2 LYS 80 + HE2 LYS 80 OK 96 96 - 100 - 3.0=100 HG2 ARG 65 - HE3 LYS 80 OK 33 100 - 33 - 2697/3.0=6, 2675/3.8=3...(17) HG3 ARG 65 - HE3 LYS 80 OK 33 100 - 33 - 2697/3.0=6, 2675/3.8=3...(17) HG2 ARG 65 - HE2 LYS 80 OK 32 96 - 33 - 2697/3.0=6, 2675/3.8=3...(17) HG3 ARG 65 - HE2 LYS 80 OK 32 96 - 33 - 2697/3.0=6, 2675/3.8=3...(17) HG3 ARG 36 - HE3 LYS 80 OK 14 89 - 16 - 2697/3.0=2, 2675/3.8=1...(5) HG2 ARG 36 - HE3 LYS 80 OK 14 89 - 16 - 2697/3.0=2, 2675/3.8=1...(5) HG3 ARG 36 - HE2 LYS 80 OK 13 81 - 16 - 2697/3.0=2, 2675/3.8=1...(5) HG2 ARG 36 - HE2 LYS 80 OK 13 81 - 16 - 2697/3.0=2, 2675/3.8=1...(5) HD2 LYS 80 - HE3 LYS 37 OK 11 93 - 12 - 2689=2, 1.8/2700=2...(4) HB3 LEU 35 - HE3 LYS 80 poor 8 71 - 11 - 2697/3.0=1, 3.1/7799=1 HB3 LEU 35 - HE2 LYS 80 poor 7 63 - 11 - 2697/3.0=1, 3.1/7799=1 HB3 LEU 35 - HE3 LYS 37 poor 7 61 - 12 - 3.1/7799=2, ~1078=1...(4) HD2 LYS 80 - HE2 LYS 21 lone 7 79 - 8 - 2689=2, ~529=1...(4) HB3 LEU 35 - HE2 LYS 21 poor 6 49 - 13 - ~7474=4, 3.1/7799=3, ~7466=2 HG2 ARG 36 - HE3 LYS 37 lone 2 78 - 3 - 6465/7.3=2 HG3 ARG 36 - HE3 LYS 37 lone 2 78 - 3 - 6465/7.3=2 HG3 ARG 65 - HE3 LYS 37 lone 2 93 - 2 - HG2 ARG 65 - HE3 LYS 37 lone 2 93 - 2 - HG3 ARG 65 - HE2 LYS 21 lone 1 79 - 1 - HG3 ARG 36 - HE2 LYS 21 lone 1 64 - 2 - HG2 ARG 36 - HE2 LYS 21 lone 1 64 - 2 - HG2 ARG 65 - HE2 LYS 21 lone 1 79 - 1 - Peak 2720 from cnoeabs.peaks (1.70, 2.92, 41.80 ppm; 3.84 A): 3 out of 24 assignments used, quality = 1.00: * HD3 LYS 80 + HE3 LYS 80 OK 100 100 - 100 - 3.0=100 HD3 LYS 80 + HE2 LYS 80 OK 96 96 - 100 - 3.0=100 HB2 LYS 26 + HE3 LYS 80 OK 46 97 - 48 - 2687/3.0=8, 709/3.8=4...(24) HB2 LYS 26 - HE2 LYS 80 OK 43 91 - 47 - 2687/3.0=8, 708/3.8=4...(24) HB2 MET 76 - HE3 LYS 80 OK 22 89 - 25 - 2687/3.0=4, ~2692=3...(12) HB2 MET 76 - HE2 LYS 80 OK 20 81 - 25 - 2687/3.0=4, ~2692=3...(12) HB2 MET 42 - HE3 LYS 80 OK 15 93 - 16 - 8037/3.8=3, 2687/3.0=2...(8) HG2 ARG 31 - HE2 LYS 21 OK 14 75 - 19 - 957/3.0=2, 957/3.0=2...(8) HB2 MET 42 - HE2 LYS 80 OK 14 86 - 16 - 8037/3.8=3, 2687/3.0=2...(8) HD3 LYS 80 - HE3 LYS 37 OK 13 93 - 14 - 2700=3, ~1279=2, ~1269=2 HB2 MET 76 - HE2 LYS 21 OK 12 64 - 19 - ~8035=7, 2534/3.0=2...(7) HG3 ARG 63 - HE3 LYS 80 OK 11 100 - 11 - 2687/3.0=1, ~2071=1 HB2 MET 42 - HE3 LYS 37 OK 11 83 - 13 - 1442/1.8=3, 7990/7.3=2...(5) HG3 ARG 63 - HE2 LYS 80 OK 10 95 - 11 - 2687/3.0=1, ~2071=1 HG2 ARG 31 - HE3 LYS 80 lone 9 99 - 9 - 2687/3.0=1 HG2 ARG 31 - HE2 LYS 80 lone 9 93 - 9 - 2687/3.0=1 HD3 LYS 80 - HE2 LYS 21 lone 8 79 - 10 - 2700=2, ~529=2, ~519=1 HG3 ARG 63 - HE2 LYS 21 lone 6 78 - 7 - 2079/4.8=1, 2077/4.8=1 HB2 MET 42 - HE2 LYS 21 lone 4 69 - 5 - ~8035=4 HB2 LYS 26 - HE3 LYS 37 lone 3 88 - 4 - HB2 MET 76 - HE3 LYS 37 lone 2 78 - 3 - HG2 ARG 31 - HE3 LYS 37 lone 2 90 - 2 - HG3 ARG 63 - HE3 LYS 37 lone 2 92 - 2 - HB2 LYS 26 - HE2 LYS 21 lone 1 74 - 2 - Peak 2721 from cnoeabs.peaks (2.90, 2.92, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE2 LYS 80 + HE2 LYS 80 OK 96 96 - 100 HE3 LYS 80 + HE3 LYS 80 OK 96 96 - 100 HE3 LYS 37 + HE3 LYS 37 OK 93 93 - 100 HE2 LYS 21 + HE2 LYS 21 OK 76 76 - 100 Reference assignment not found: HE2 LYS 80 - HE3 LYS 80 Peak 2722 from cnoeabs.peaks (2.92, 2.92, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 80 + HE3 LYS 80 OK 100 100 - 100 HE2 LYS 80 + HE2 LYS 80 OK 89 89 - 100 HE3 LYS 37 + HE3 LYS 37 OK 83 83 - 100 HE2 LYS 21 + HE2 LYS 21 OK 78 78 - 100 Peak 2724 from cnoeabs.peaks (8.38, 3.73, 65.19 ppm; 3.59 A): 1 out of 6 assignments used, quality = 1.00: * H VAL 81 + HA VAL 81 OK 100 100 - 100 - 3.0=100 H ALA 57 - HA VAL 81 OK 41 83 - 50 - 2731/3.0=8, 7158/3.6=7...(18) H GLU 40 - HA VAL 81 OK 31 97 - 31 - 6519=6, 7158/3.6=5...(9) H VAL 81 - HA ILE 19 OK 17 88 - 19 - 7148=4, 4.0/2738=2...(7) H GLU 40 - HA ILE 19 poor 9 82 - 11 - 6519=2, 3.6/1338=2, 4.6/6504=2 H ALA 57 - HA ILE 19 lone 6 67 - 9 - 6752=1, 8328/4.0=1 Peak 2725 from cnoeabs.peaks (3.73, 3.73, 65.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 81 + HA VAL 81 OK 100 100 - 100 HA ILE 19 + HA ILE 19 OK 87 87 - 100 Peak 2726 from cnoeabs.peaks (1.93, 3.73, 65.19 ppm; 3.40 A): 2 out of 26 assignments used, quality = 1.00: * HB VAL 81 + HA VAL 81 OK 100 100 - 100 - 3.0=100 HB3 LYS 80 + HA VAL 81 OK 49 97 - 51 - 2657/3.0=10, ~2645=7...(20) HB2 GLU 56 - HA VAL 81 OK 42 96 - 44 - 8323/3.2=5, ~8320=4...(21) HG3 PRO 11 - HA VAL 81 OK 31 92 - 34 - 2.3/30=4, 70=4, ~8897=3...(19) HB VAL 69 - HA VAL 81 OK 29 98 - 29 - 2657/3.0=5, 2.1/2728=4...(12) QE MET 82 - HA VAL 81 OK 28 97 - 29 - 8916/3.2=8, 2791/3.6=6...(9) HB3 ARG 36 - HA VAL 81 OK 25 99 - 25 - 1136=2, 1.8/1127=2...(11) HG3 PRO 43 - HA VAL 81 OK 22 78 - 28 - ~2730=3, ~7135=3...(12) HB2 PRO 43 - HA VAL 81 OK 21 76 - 28 - ~2730=3, ~7135=2...(10) QE MET 42 - HA VAL 81 OK 17 73 - 23 - 8021/3.2=8, 8021/3.2=6...(4) HB VAL 81 - HA ILE 19 OK 14 88 - 16 - 2732=2, 2.1/2738=2...(6) HB2 ARG 25 - HA VAL 81 poor 10 95 - 10 - HB3 ARG 36 - HA ILE 19 poor 9 84 - 11 - 3.9/6449=1, 1136=1...(4) HG3 PRO 11 - HA ILE 19 lone 6 76 - 8 - HB2 ARG 65 - HA VAL 81 lone 6 87 - 6 - HB2 ARG 25 - HA ILE 19 lone 5 79 - 7 - 7546/7483=2, 4.0/7378=2 QE MET 59 - HA VAL 81 lone 5 100 - 5 - HB3 LYS 80 - HA ILE 19 lone 5 81 - 6 - 4.7/7148=1 HB VAL 69 - HA ILE 19 lone 4 84 - 5 - QE MET 82 - HA ILE 19 lone 3 82 - 4 - HB2 GLU 56 - HA ILE 19 lone 3 80 - 4 - HB2 ARG 65 - HA ILE 19 lone 3 71 - 4 - 2156/3.6=1, 4.3/331=1 QE MET 42 - HA ILE 19 lone 3 58 - 5 - QE MET 59 - HA ILE 19 lone 2 87 - 3 - HB2 PRO 43 - HA ILE 19 lone 1 60 - 2 - HG3 PRO 43 - HA ILE 19 lone 1 62 - 2 - Peak 2727 from cnoeabs.peaks (0.96, 3.73, 65.19 ppm; 2.80 A): 2 out of 10 assignments used, quality = 0.92: * QG1 VAL 81 + HA VAL 81 OK 80 100 - 80 - 3.2=67, 2.1/2744=11...(11) QG2 VAL 81 + HA VAL 81 OK 60 78 - 77 - 3.2=67, 7151/3.0=7...(10) QG2 VAL 69 - HA VAL 81 OK 20 95 - 21 - 7150/3.0=2, 2324/3.0=2...(8) QG1 VAL 69 - HA VAL 81 OK 20 99 - 20 - 7150/3.0=3, 2744=2...(7) HG13 ILE 38 - HA ILE 19 OK 11 47 - 24 - 2.1/7905=4, 3.1/7889=2...(10) QG1 VAL 81 - HA ILE 19 poor 9 88 - 11 - 2738=2, 2.1/2744=2...(4) QG2 VAL 81 - HA ILE 19 lone 6 62 - 10 - 2744=2, 2.1/2738=2...(4) HG13 ILE 38 - HA VAL 81 lone 5 60 - 9 - 2.1/7905=1, 3.1/7889=1 QG1 VAL 69 - HA ILE 19 lone 3 85 - 3 - QG2 VAL 69 - HA ILE 19 lone 3 79 - 3 - Peak 2728 from cnoeabs.peaks (0.94, 3.73, 65.19 ppm; 2.80 A): 3 out of 6 assignments used, quality = 0.93: * QG2 VAL 81 + HA VAL 81 OK 78 100 - 78 - 3.2=67, 7151/3.0=9...(10) QG1 VAL 81 + HA VAL 81 OK 63 78 - 80 - 3.2=67, 2.1/2744=11...(11) QG1 VAL 69 + HA VAL 81 OK 19 92 - 21 - 7151/3.0=3, 2744=3...(7) QG2 VAL 81 - HA ILE 19 poor 9 88 - 10 - 2744=2, 2.1/2738=2...(4) QG1 VAL 81 - HA ILE 19 lone 6 62 - 10 - 2738=2, 2.1/2744=2...(4) QG1 VAL 69 - HA ILE 19 lone 3 76 - 3 - Peak 2729 from cnoeabs.peaks (8.34, 3.73, 65.19 ppm; 4.01 A): 1 out of 6 assignments used, quality = 1.00: * H MET 82 + HA VAL 81 OK 100 100 - 100 - 3.6=100 H ALA 57 - HA VAL 81 OK 43 76 - 57 - 7152/3.0=11, 2736/3.0=9...(18) H LEU 29 - HA VAL 81 OK 19 99 - 19 - 2736/3.0=4, 2742/3.2=4...(4) H MET 82 - HA ILE 19 OK 14 88 - 16 - 7159=4, 4.6/8928=2...(6) H LEU 29 - HA ILE 19 lone 8 84 - 10 - 6349/3.2=3, 7703/4.1=2 H ALA 57 - HA ILE 19 poor 7 60 - 11 - 8328/4.0=1, 6752=1 Peak 2730 from cnoeabs.peaks (3.42, 1.93, 32.39 ppm; 4.31 A): 3 out of 3 assignments used, quality = 0.87: * HA VAL 78 + HB VAL 81 OK 62 100 - 62 - 8891/2.1=11, 7135/3.9=10...(20) HD3 PRO 43 + HB VAL 81 OK 49 99 - 49 - 8891/2.1=9, 7154/4.5=8...(18) HA VAL 50 + HB VAL 81 OK 35 99 - 36 - 8891/2.1=7, 7135/3.9=6...(9) Peak 2731 from cnoeabs.peaks (8.38, 1.93, 32.39 ppm; 3.32 A): 3 out of 3 assignments used, quality = 0.91: * H VAL 81 + HB VAL 81 OK 81 100 - 81 - 3.9=59, 7151/2.1=16...(12) H ALA 57 + HB VAL 81 OK 37 83 - 45 - 2743/2.1=8, 2737/2.1=7...(17) H GLU 40 + HB VAL 81 OK 20 97 - 20 - 2737/2.1=5, 6519/3.0=4...(5) Peak 2732 from cnoeabs.peaks (3.73, 1.93, 32.39 ppm; 3.95 A): 1 out of 7 assignments used, quality = 1.00: * HA VAL 81 + HB VAL 81 OK 100 100 - 100 - 3.0=100 HA ALA 57 - HB VAL 81 OK 41 71 - 58 - 3.0/2731=9, ~8614=9...(18) HD2 PRO 11 - HB VAL 81 OK 39 87 - 46 - 2738/2.1=5, ~8897=5...(21) HA ARG 36 - HB VAL 81 OK 32 96 - 33 - 1118=4, 2738/2.1=4...(12) HA ILE 19 - HB VAL 81 OK 20 100 - 20 - 2738/2.1=3, 2744/2.1=3...(9) HA GLU 75 - HB VAL 81 OK 16 99 - 16 - 2738/2.1=2, 7148/3.9=2...(6) HA LEU 35 - HB VAL 81 OK 10 83 - 12 - 3.6/6451=2, 7792/2.1=1 Peak 2733 from cnoeabs.peaks (1.93, 1.93, 32.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 81 + HB VAL 81 OK 100 100 - 100 Peak 2734 from cnoeabs.peaks (0.96, 1.93, 32.39 ppm; 2.73 A): 2 out of 5 assignments used, quality = 1.00: * QG1 VAL 81 + HB VAL 81 OK 100 100 - 100 - 2.1=100 QG2 VAL 81 + HB VAL 81 OK 78 78 - 100 - 2.1=100 QG1 VAL 69 - HB VAL 81 OK 19 99 - 19 - 2.1/2324=2, 2330=2...(7) QG2 VAL 69 - HB VAL 81 OK 18 95 - 19 - 2324=3, 2727/3.0=2...(6) HG13 ILE 38 - HB VAL 81 lone 4 60 - 7 - Peak 2735 from cnoeabs.peaks (0.94, 1.93, 32.39 ppm; 2.75 A): 2 out of 3 assignments used, quality = 1.00: * QG2 VAL 81 + HB VAL 81 OK 100 100 - 100 - 2.1=100 QG1 VAL 81 + HB VAL 81 OK 78 78 - 100 - 2.1=100 QG1 VAL 69 - HB VAL 81 OK 18 92 - 20 - 2.1/2324=3, 2728/3.0=2...(7) Peak 2736 from cnoeabs.peaks (8.34, 1.93, 32.39 ppm; 3.76 A): 3 out of 3 assignments used, quality = 0.92: * H MET 82 + HB VAL 81 OK 84 100 - 84 - 4.5=60, 7158/3.9=18...(14) H ALA 57 + HB VAL 81 OK 41 76 - 54 - 2742/2.1=9, 2748/2.1=8...(16) H LEU 29 + HB VAL 81 OK 19 99 - 19 - 2742/2.1=5, 2748/2.1=3...(6) Peak 2737 from cnoeabs.peaks (8.38, 0.96, 20.57 ppm; 3.99 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 81 + QG1 VAL 81 OK 100 100 - 100 - 4.0=98, 2731/2.1=25...(17) H ALA 57 + QG1 VAL 81 OK 57 83 - 69 - 2731/2.1=11, 2743/2.1=10...(22) H GLU 40 - QG1 VAL 81 OK 35 97 - 36 - 2731/2.1=6, 6519/3.2=6...(9) Peak 2738 from cnoeabs.peaks (3.73, 0.96, 20.57 ppm; 3.41 A): 1 out of 7 assignments used, quality = 1.00: * HA VAL 81 + QG1 VAL 81 OK 100 100 - 100 - 3.2=100 HA ALA 57 - QG1 VAL 81 OK 38 71 - 54 - 2.1/8340=9, ~8614=7...(21) HD2 PRO 11 - QG1 VAL 81 OK 31 87 - 36 - 2.3/8897=6, 2732/2.1=4...(14) HA ARG 36 - QG1 VAL 81 OK 22 96 - 23 - 2732/2.1=3, 2744/2.1=3...(8) HA ILE 19 - QG1 VAL 81 OK 16 100 - 16 - 2727=2, 2744/2.1=2...(6) HA GLU 75 - QG1 VAL 81 OK 14 99 - 14 - 8785/8900=2, 2732/2.1=2...(6) HA LEU 35 - QG1 VAL 81 lone 8 83 - 9 - 7792=1, 2732/2.1=1 Peak 2739 from cnoeabs.peaks (1.93, 0.96, 20.57 ppm; 3.02 A): 1 out of 13 assignments used, quality = 1.00: * HB VAL 81 + QG1 VAL 81 OK 100 100 - 100 - 2.1=100 HB3 LYS 80 - QG1 VAL 81 OK 42 97 - 43 - 2657/4.0=5, 2320=5...(16) HB2 GLU 56 - QG1 VAL 81 OK 42 96 - 44 - 3.0/8320=5, ~8320=5...(20) QE MET 82 - QG1 VAL 81 OK 37 97 - 38 - 8916=7, 5.4/8890=6...(14) HG3 PRO 11 - QG1 VAL 81 OK 28 92 - 30 - 1.8/8897=5, 2.3/2738=3...(14) HB VAL 69 - QG1 VAL 81 OK 26 98 - 26 - 2320=3, 2657/4.0=3...(11) QE MET 42 - QG1 VAL 81 OK 24 73 - 33 - 8021=13, 8021/2.1=7...(6) HG3 PRO 43 - QG1 VAL 81 OK 20 78 - 26 - 2.3/8891=4, ~2730=3...(10) HB2 PRO 43 - QG1 VAL 81 OK 20 76 - 27 - 3.0/8891=4, ~2730=3...(8) HB3 ARG 36 - QG1 VAL 81 OK 17 99 - 18 - 3.0/2738=2, 8323/2.1=2...(6) HB2 ARG 25 - QG1 VAL 81 lone 8 95 - 8 - QE MET 59 - QG1 VAL 81 lone 6 100 - 6 - HB2 ARG 65 - QG1 VAL 81 lone 4 87 - 5 - Peak 2740 from cnoeabs.peaks (0.96, 0.96, 20.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 81 + QG1 VAL 81 OK 100 100 - 100 Peak 2741 from cnoeabs.peaks (0.94, 0.96, 20.57 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: QG1 VAL 81 + QG1 VAL 81 OK 78 78 - 100 Reference assignment not found: QG2 VAL 81 - QG1 VAL 81 Peak 2742 from cnoeabs.peaks (8.34, 0.96, 20.57 ppm; 4.25 A): 2 out of 3 assignments used, quality = 1.00: * H MET 82 + QG1 VAL 81 OK 100 100 - 100 - 4.1=100 H ALA 57 + QG1 VAL 81 OK 55 76 - 73 - 2736/2.1=12, 2.9/8340=10...(22) H LEU 29 - QG1 VAL 81 OK 29 99 - 29 - 2736/2.1=6, 2748/2.1=4...(8) Peak 2743 from cnoeabs.peaks (8.38, 0.94, 22.36 ppm; 3.24 A): 5 out of 6 assignments used, quality = 0.94: * H VAL 81 + QG2 VAL 81 OK 82 100 - 82 - 4.0=53, 2731/2.1=18...(13) H ALA 57 + QG2 VAL 81 OK 42 83 - 51 - 2731/2.1=8, 2737/2.1=7...(19) H GLU 40 + QG2 VAL 81 OK 21 97 - 21 - 2731/2.1=5, 2737/2.1=4...(4) H VAL 81 + QG1 VAL 69 OK 19 56 - 34 - 7151=8, 2657/2.1=5...(11) H ALA 57 + QG1 VAL 69 OK 15 40 - 37 - ~8616=9, 2.9/8340=7...(11) H GLU 40 - QG1 VAL 69 lone 3 51 - 5 - Peak 2744 from cnoeabs.peaks (3.73, 0.94, 22.36 ppm; 3.06 A): 1 out of 14 assignments used, quality = 0.94: * HA VAL 81 + QG2 VAL 81 OK 94 100 - 94 - 3.2=87, 2727/2.1=13...(12) HA ALA 57 - QG2 VAL 81 OK 29 71 - 41 - 2.1/8340=6, 3.0/2743=5...(19) HD2 PRO 11 - QG2 VAL 81 OK 23 87 - 27 - 2738/2.1=4, 2732/2.1=3...(12) HA ARG 36 - QG2 VAL 81 OK 18 96 - 18 - 2738/2.1=3, 2732/2.1=3...(6) HA VAL 81 - QG1 VAL 69 OK 16 56 - 29 - 2728=5, 3.0/7151=4...(11) HA ILE 19 - QG2 VAL 81 OK 13 100 - 13 - 2728=3, 2738/2.1=2...(5) HA ALA 57 - QG1 VAL 69 poor 10 33 - 30 - ~8616=10, 2.1/8340=7...(8) HA GLU 75 - QG2 VAL 81 lone 9 99 - 9 - 2738/2.1=2, 2732/2.1=1 HA LEU 35 - QG2 VAL 81 lone 5 83 - 5 - HA LEU 35 - QG1 VAL 69 poor 5 40 - 11 - 1065/4.0=3, ~2322=2...(5) HA ILE 19 - QG1 VAL 69 lone 2 55 - 4 - HA ARG 36 - QG1 VAL 69 lone 2 49 - 5 - HD2 PRO 11 - QG1 VAL 69 lone 2 42 - 5 - HA GLU 75 - QG1 VAL 69 lone 1 54 - 2 - Peak 2745 from cnoeabs.peaks (1.93, 0.94, 22.36 ppm; 2.81 A): 2 out of 26 assignments used, quality = 1.00: * HB VAL 81 + QG2 VAL 81 OK 100 100 - 100 - 2.1=100 HB VAL 69 + QG1 VAL 69 OK 52 52 - 100 - 2.1=100 HB2 GLU 56 - QG2 VAL 81 OK 39 96 - 41 - 3.0/8320=7, 3.0/8321=6...(17) HB3 LYS 80 - QG2 VAL 81 OK 37 97 - 38 - 4.7/7151=5, 4.0/8907=4...(16) QE MET 82 - QG2 VAL 81 OK 26 97 - 27 - 8916/2.1=6, 8916=4...(10) HG3 PRO 11 - QG2 VAL 81 OK 23 92 - 25 - 2.3/9009=3, ~8897=3...(10) HB VAL 69 - QG2 VAL 81 OK 20 98 - 20 - 2320=2, 2657/4.0=2...(8) QE MET 42 - QG2 VAL 81 OK 18 73 - 25 - 8021/2.1=8, 8021=7...(6) HB3 LYS 80 - QG1 VAL 69 OK 18 50 - 36 - 2320=5, 2319/2.1=3...(17) HG3 PRO 43 - QG2 VAL 81 OK 18 78 - 23 - ~2730=3, 1.8/9011=2...(7) HB2 PRO 43 - QG2 VAL 81 OK 17 76 - 23 - ~2730=2, 2.3/9011=2...(6) HB3 ARG 36 - QG2 VAL 81 OK 16 99 - 16 - 1.8/8322=2, 3.0/2744=2...(5) HB VAL 81 - QG1 VAL 69 OK 13 56 - 23 - 2735=5, 2734/2.1=3...(7) HB2 GLU 56 - QG1 VAL 69 poor 7 49 - 14 - 3.0/8320=2, 3.0/8321=2...(6) HB2 ARG 25 - QG2 VAL 81 lone 6 95 - 6 - QE MET 59 - QG2 VAL 81 lone 5 100 - 5 - QE MET 82 - QG1 VAL 69 lone 4 51 - 7 - 8916=2, 8916/2.1=1 HB2 ARG 65 - QG2 VAL 81 lone 3 87 - 4 - HG3 PRO 11 - QG1 VAL 69 lone 3 46 - 6 - QE MET 42 - QG1 VAL 69 lone 3 34 - 8 - 8021=3, 8021/2.1=2 HB2 ARG 65 - QG1 VAL 69 lone 3 42 - 6 - ~8617=1 HB3 ARG 36 - QG1 VAL 69 lone 3 53 - 5 - HB2 ARG 25 - QG1 VAL 69 lone 2 48 - 5 - HG3 PRO 43 - QG1 VAL 69 lone 2 37 - 5 - HB2 PRO 43 - QG1 VAL 69 lone 2 35 - 5 - QE MET 59 - QG1 VAL 69 lone 1 55 - 3 - Peak 2746 from cnoeabs.peaks (0.96, 0.94, 22.36 ppm; diagonal): 2 out of 2 assignments used, quality = 0.90: QG2 VAL 81 + QG2 VAL 81 OK 78 78 - 100 QG1 VAL 69 + QG1 VAL 69 OK 54 54 - 100 Reference assignment not found: QG1 VAL 81 - QG2 VAL 81 Peak 2747 from cnoeabs.peaks (0.94, 0.94, 22.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 81 + QG2 VAL 81 OK 100 100 - 100 QG1 VAL 69 + QG1 VAL 69 OK 46 46 - 100 Peak 2748 from cnoeabs.peaks (8.34, 0.94, 22.36 ppm; 3.75 A): 2 out of 6 assignments used, quality = 0.96: * H MET 82 + QG2 VAL 81 OK 93 100 - 93 - 4.1=75, 2736/2.1=20...(16) H ALA 57 + QG2 VAL 81 OK 47 76 - 62 - 2736/2.1=10, 2742/2.1=9...(17) H LEU 29 - QG2 VAL 81 OK 20 99 - 20 - 2736/2.1=5, 2742/2.1=5...(5) H ALA 57 - QG1 VAL 69 OK 16 35 - 45 - ~8616=13, 2.9/8340=9...(11) H MET 82 - QG1 VAL 69 OK 16 56 - 28 - 7162=6, 7161/2.1=4...(9) H LEU 29 - QG1 VAL 69 OK 11 53 - 22 - 6349/2.1=5, ~9000=4...(7) Peak 2749 from cnoeabs.peaks (8.34, 4.58, 54.23 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * H MET 82 + HA MET 82 OK 100 100 - 100 - 3.0=100 H LEU 29 - HA MET 82 OK 28 99 - 29 - 2767/3.0=5, 2775/3.9=5...(9) H ALA 57 - HA MET 82 OK 22 76 - 29 - 2767/3.0=4, 2775/3.9=4...(12) Peak 2750 from cnoeabs.peaks (4.58, 4.58, 54.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 82 + HA MET 82 OK 100 100 - 100 Peak 2751 from cnoeabs.peaks (2.09, 4.58, 54.23 ppm; 3.60 A): 1 out of 10 assignments used, quality = 1.00: * HB2 MET 82 + HA MET 82 OK 100 100 - 100 - 3.0=100 HB3 PRO 43 - HA MET 82 OK 35 93 - 37 - 2769/3.0=4, 7164/3.0=4...(19) HB3 GLU 13 - HA MET 82 OK 32 100 - 32 - 2759=6, 2763/3.9=4...(11) HG2 PRO 43 - HA MET 82 OK 21 65 - 32 - ~7154=4, 2769/3.0=3...(15) HG3 GLU 13 - HA MET 82 OK 18 87 - 20 - 3.0/2759=4, 5.0/6039=2...(8) HB2 LEU 41 - HA MET 82 OK 17 78 - 22 - 7173/3.6=4, 2769/3.0=3...(10) QE MET 27 - HA MET 82 OK 14 99 - 13 - 835/3.0=3, 7164/3.0=3 HB ILE 38 - HA MET 82 OK 11 89 - 12 - 2769/3.0=2, 7173/3.6=2 HB3 GLU 75 - HA MET 82 poor 10 76 - 13 - 2769/3.0=2, 2777/3.9=1...(4) HB3 ARG 65 - HA MET 82 lone 4 57 - 6 - 4.3/6900=3 Peak 2752 from cnoeabs.peaks (2.12, 4.58, 54.23 ppm; 3.48 A): 1 out of 10 assignments used, quality = 1.00: * HB3 MET 82 + HA MET 82 OK 100 100 - 100 - 3.0=100 HB2 LEU 41 - HA MET 82 OK 23 97 - 24 - 1389/3.6=4, 2761/3.0=3...(10) HB2 MET 27 - HA MET 82 OK 18 100 - 18 - 807/3.0=4, 7165/3.0=2...(7) HB3 GLU 75 - HA MET 82 OK 14 97 - 15 - 2778/3.9=2, 2786/3.9=2...(4) HB3 GLN 83 - HA MET 82 OK 11 76 - 15 - 2817/3.6=7, 7165/3.0=2, ~7165=1 HB3 MET 59 - HA MET 82 OK 11 87 - 13 - 7180/3.6=2, 7165/3.0=1...(5) HB2 GLN 83 - HA MET 82 OK 11 73 - 15 - 2817/3.6=7, 7165/3.0=2, ~7165=1 HB ILE 38 - HA MET 82 OK 10 90 - 11 - 7165/3.0=1, 2761/3.0=1 HG2 ARG 16 - HA MET 82 lone 9 92 - 10 - 7165/3.0=1, 2778/3.9=1 QE MET 27 - HA MET 82 lone 6 65 - 9 - 835/3.0=2, 7568/3.0=2 Peak 2753 from cnoeabs.peaks (2.48, 4.58, 54.23 ppm; 4.40 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 82 + HA MET 82 OK 100 100 - 100 - 3.9=100 HB VAL 53 - HA MET 82 OK 37 92 - 40 - ~8908=9, 7166/3.0=8...(10) HB2 GLU 49 - HA MET 82 OK 28 100 - 28 - 7166/3.0=7, 2771/3.0=6...(7) HG3 GLN 71 - HA MET 82 OK 20 96 - 20 - 7166/3.0=4, 2771/3.0=4...(7) Peak 2754 from cnoeabs.peaks (2.71, 4.58, 54.23 ppm; 4.89 A): 1 out of 4 assignments used, quality = 1.00: * HG3 MET 82 + HA MET 82 OK 100 100 - 100 - 3.9=100 HE3 LYS 51 - HA MET 82 OK 29 99 - 29 - 7167/3.0=6, 2772/3.0=5...(8) HE2 LYS 51 - HA MET 82 OK 29 99 - 29 - 7167/3.0=5, 2772/3.0=5...(8) HB3 ASP 85 - HA MET 82 OK 12 100 - 11 - 2772/3.0=2, 7167/3.0=2...(5) Peak 2755 from cnoeabs.peaks (1.92, 4.58, 54.23 ppm; 4.75 A): 3 out of 15 assignments used, quality = 0.99: * QE MET 82 + HA MET 82 OK 90 100 - 90 - 5.4=68, 2794/3.0=19...(10) HB VAL 81 + HA MET 82 OK 76 97 - 78 - 2.1/8890=30, 2736/3.0=23...(14) HB2 PRO 43 + HA MET 82 OK 49 95 - 52 - ~7154=7, 1.8/2751=6...(23) QE MET 42 - HA MET 82 OK 42 93 - 45 - 7997/3.0=14, 8014/3.9=13...(8) HB VAL 67 - HA MET 82 OK 40 76 - 52 - 2.1/8571=11, 8569=11...(11) HB2 GLU 56 - HA MET 82 OK 26 100 - 26 - 4.4/2749=4, 1848/3.0=4...(12) HB VAL 69 - HA MET 82 OK 19 85 - 22 - ~7162=3, ~7161=3...(10) HB ILE 33 - HA MET 82 OK 19 81 - 23 - ~7703=4, ~8911=3...(11) HB2 MET 59 - HA MET 82 OK 16 81 - 20 - 7177/3.6=3, 1.8/2752=3...(9) QE MET 59 - HA MET 82 OK 14 95 - 15 - 7177/3.6=2, 4.1/2752=2...(6) HB3 LYS 80 - HA MET 82 OK 12 81 - 15 - 7160/3.0=4, ~8909=3...(4) HB3 ARG 36 - HA MET 82 OK 11 100 - 11 - ~7159=2, 7160/3.0=2 HG3 PRO 11 - HA MET 82 poor 9 71 - 13 - ~7155=2, ~7159=2...(4) HB2 ARG 65 - HA MET 82 lone 6 63 - 10 - 4.3/6900=5 HB2 ARG 25 - HA MET 82 lone 5 100 - 5 - Peak 2756 from cnoeabs.peaks (7.50, 4.58, 54.23 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: * H GLN 83 + HA MET 82 OK 100 100 - 100 - 3.6=100 H HIS 68 - HA MET 82 OK 44 99 - 44 - 8581=14, 7169/3.0=6...(9) H LEU 41 - HA MET 82 OK 13 76 - 17 - 7169/3.0=4, 2774/3.0=3...(6) H PHE 74 - HA MET 82 lone 6 60 - 9 - 7169/3.0=2, ~7155=1, 2774/3.0=1 Peak 2757 from cnoeabs.peaks (4.03, 2.09, 29.82 ppm; 5.60 A): 10 out of 22 assignments used, quality = 0.95: * HA ALA 79 + HB2 MET 82 OK 52 100 - 53 - 2615/4.0=21, 2617/1.8=9...(9) HA ALA 79 + HB3 GLU 13 OK 42 99 - 43 - 2616=6, 3.0/8865=5...(17) HA ARG 63 + HB3 GLU 13 OK 32 98 - 33 - 8487/4.4=6, ~107=4...(16) HA ILE 33 + HB2 MET 82 OK 27 100 - 27 - 7720/2.9=6, 4.2/8910=4...(10) HA ALA 48 + HB2 MET 82 OK 25 99 - 25 - 2615/4.0=6, 2617/1.8=4...(6) HA PHE 74 + HB2 MET 82 OK 18 100 - 18 - 7155/4.0=4, 8749/8336=2...(7) HA THR 30 + HB2 MET 82 OK 13 100 - 13 - 7155/4.0=4, 3.2/7664=2 HD3 PRO 11 + HB2 MET 82 OK 13 100 - 13 - 7155/4.0=4 HA3 GLY 44 + HB2 MET 82 OK 11 76 - 15 - 4.7/1494=3, 4.9/7263=3...(5) HA3 GLY 44 + HB3 GLU 13 OK 10 73 - 14 - 4.7/1494=3, 3.0/6567=3...(6) HA ALA 61 - HB2 MET 82 poor 9 83 - 10 - 2.1/8437=3, 7155/4.0=2 HA PHE 74 - HB3 GLU 13 lone 8 98 - 8 - 8749/8336=1 HD3 PRO 11 - HB3 GLU 13 lone 8 98 - 8 - HA THR 30 - HB3 GLU 13 lone 7 99 - 7 - 3.2/7664=1 HA ALA 48 - HB3 GLU 13 lone 7 97 - 7 - HA ALA 61 - HB3 GLU 13 lone 7 80 - 8 - 2.1/8437=2 HA ILE 33 - HB3 GLU 13 lone 7 99 - 7 - HA ARG 63 - HB2 MET 82 lone 6 99 - 6 - HB3 SER 24 - HB2 MET 82 lone 5 60 - 9 - 1.8/7518=2, 7519=1 HA2 GLY 32 - HB2 MET 82 lone 5 97 - 5 - HB3 SER 24 - HB3 GLU 13 lone 3 57 - 6 - 1.8/7518=1 HA2 GLY 32 - HB3 GLU 13 lone 3 95 - 3 - Peak 2758 from cnoeabs.peaks (8.34, 2.09, 29.82 ppm; 4.27 A): 1 out of 6 assignments used, quality = 1.00: * H MET 82 + HB2 MET 82 OK 100 100 - 100 - 4.0=100 H MET 82 - HB3 GLU 13 OK 30 99 - 31 - 3.0/2759=6, 7164=5...(11) H LEU 29 - HB2 MET 82 OK 30 99 - 30 - 2775/2.9=7, 2783/2.9=7...(7) H ALA 57 - HB2 MET 82 OK 23 76 - 30 - 2.9/8336=5, 2775/2.9=5...(7) H ALA 57 - HB3 GLU 13 OK 12 73 - 17 - 6742/3.0=6, 2.9/8336=3...(4) H LEU 29 - HB3 GLU 13 lone 5 96 - 5 - Peak 2759 from cnoeabs.peaks (4.58, 2.09, 29.82 ppm; 3.99 A): 1 out of 6 assignments used, quality = 1.00: * HA MET 82 + HB2 MET 82 OK 100 100 - 100 - 3.0=100 HA MET 82 - HB3 GLU 13 OK 38 99 - 39 - 2751=6, 3.9/2763=5...(17) HA ASN 12 - HB3 GLU 13 OK 38 98 - 38 - 79/4.0=26, 7252/1.8=6...(6) HA ARG 66 - HB2 MET 82 OK 27 99 - 27 - 7172/4.7=5, 2776/2.9=5...(8) HA ASN 12 - HB2 MET 82 OK 25 100 - 25 - 3.6/113=5, 2776/2.9=4...(9) HA ARG 66 - HB3 GLU 13 lone 6 98 - 6 - 6039/4.0=2 Peak 2760 from cnoeabs.peaks (2.09, 2.09, 29.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 82 + HB2 MET 82 OK 100 100 - 100 HB3 GLU 13 + HB3 GLU 13 OK 98 98 - 100 Peak 2761 from cnoeabs.peaks (2.12, 2.09, 29.82 ppm; 2.52 A): 1 out of 20 assignments used, quality = 1.00: * HB3 MET 82 + HB2 MET 82 OK 100 100 - 100 - 1.8=100 HB2 LEU 41 - HB2 MET 82 OK 18 97 - 18 - 2786/2.9=2, 2778/2.9=2...(8) HB2 MET 27 - HB2 MET 82 OK 18 100 - 18 - 807=3, 1.8/815=2...(6) HB3 MET 82 - HB3 GLU 13 OK 15 99 - 15 - 2.9/2763=2, 3.0/2759=2...(6) HG2 ARG 16 - HB3 GLU 13 OK 13 89 - 14 - 8962/3.0=2, ~104=2...(7) HB3 GLU 75 - HB2 MET 82 OK 12 97 - 12 - 2778/2.9=1, 2786/2.9=1...(5) HB ILE 38 - HB2 MET 82 lone 9 90 - 9 - HB3 MET 59 - HB2 MET 82 lone 7 87 - 8 - QE MET 27 - HB2 MET 82 poor 7 65 - 10 - 835/1.8=2, 4.3/807=1 HB3 GLN 83 - HB2 MET 82 lone 6 76 - 8 - 4.0/7173=3 HB2 GLN 83 - HB2 MET 82 lone 6 73 - 8 - 4.0/7173=3 HG2 ARG 16 - HB2 MET 82 lone 5 92 - 6 - HB2 MET 27 - HB3 GLU 13 lone 4 98 - 4 - HB3 GLU 75 - HB3 GLU 13 lone 4 95 - 4 - HB ILE 38 - HB3 GLU 13 lone 3 87 - 3 - QE MET 27 - HB3 GLU 13 lone 2 63 - 3 - HB2 LEU 41 - HB3 GLU 13 lone 1 94 - 2 - HB3 MET 59 - HB3 GLU 13 lone 1 84 - 1 - HB3 GLN 83 - HB3 GLU 13 lone 1 73 - 2 - HB2 GLN 83 - HB3 GLU 13 lone 1 70 - 2 - Peak 2762 from cnoeabs.peaks (2.48, 2.09, 29.82 ppm; 4.07 A): 1 out of 8 assignments used, quality = 1.00: * HG2 MET 82 + HB2 MET 82 OK 100 100 - 100 - 2.9=100 HG2 MET 82 - HB3 GLU 13 OK 39 99 - 40 - 1.8/2763=8, 2777=5...(16) HB VAL 53 - HB2 MET 82 OK 34 92 - 37 - 7166/4.0=6, 2753/3.0=5...(11) HB2 GLU 49 - HB2 MET 82 OK 31 100 - 31 - 2787/2.9=5, 7166/4.0=5...(10) HB VAL 53 - HB3 GLU 13 OK 30 89 - 34 - 3.0/114=6, 1777/3.0=5...(9) HG3 GLN 71 - HB2 MET 82 OK 21 96 - 22 - 2787/2.9=3, 7166/4.0=3...(8) HG3 GLN 71 - HB3 GLU 13 lone 5 93 - 6 - 1777/3.0=1 HB2 GLU 49 - HB3 GLU 13 lone 4 99 - 4 - Peak 2763 from cnoeabs.peaks (2.71, 2.09, 29.82 ppm; 3.93 A): 1 out of 8 assignments used, quality = 1.00: * HG3 MET 82 + HB2 MET 82 OK 100 100 - 100 - 2.9=100 HG3 MET 82 - HB3 GLU 13 OK 36 99 - 36 - 2785=5, 1.8/2762=5...(16) HE3 LYS 51 - HB2 MET 82 OK 19 99 - 19 - 2754/3.0=4, 2780/2.9=4...(6) HE2 LYS 51 - HB2 MET 82 OK 19 99 - 19 - 2754/3.0=4, 2780/2.9=4...(6) HB3 ASP 85 - HB2 MET 82 lone 8 100 - 8 - 2780/2.9=2, 2754/3.0=2...(5) HE3 LYS 51 - HB3 GLU 13 lone 2 97 - 2 - HE2 LYS 51 - HB3 GLU 13 lone 2 96 - 2 - HB3 ASP 85 - HB3 GLU 13 lone 1 98 - 1 - Peak 2764 from cnoeabs.peaks (1.92, 2.09, 29.82 ppm; 3.02 A): 7 out of 30 assignments used, quality = 0.91: * QE MET 82 + HB2 MET 82 OK 55 100 - 55 - 4.3=35, 2794/1.8=13...(5) HB VAL 81 + HB2 MET 82 OK 35 97 - 36 - 2736/4.0=8, ~8890=6...(13) HB2 PRO 43 + HB3 GLU 13 OK 29 92 - 32 - 1502=2, 2.3/1526=2...(16) HB2 PRO 43 + HB2 MET 82 OK 28 95 - 29 - 2781/2.9=3, 2789/2.9=3...(16) QE MET 42 + HB2 MET 82 OK 20 93 - 22 - 8014/2.9=6, 8015/2.9=5...(5) HB2 GLU 56 + HB3 GLU 13 OK 17 99 - 17 - 1841/3.0=3, ~1849=2...(7) QE MET 82 + HB3 GLU 13 OK 15 99 - 15 - 2793=3, 3.4/2763=3...(6) HB VAL 67 - HB2 MET 82 poor 9 76 - 12 - 8569/3.0=3, ~8571=2...(5) HB VAL 81 - HB3 GLU 13 lone 9 95 - 10 - ~8892=2, 4.5/2758=2...(4) HB ILE 33 - HB2 MET 82 poor 9 81 - 11 - 3.2/8910=1, ~8911=1...(5) HB VAL 69 - HB2 MET 82 poor 9 85 - 10 - 2.1/8608=3, 2.1/8615=2 HB2 MET 59 - HB2 MET 82 poor 9 81 - 10 - 1.8/2761=1 HB2 GLU 56 - HB2 MET 82 lone 8 100 - 8 - 4.4/2758=1, 7168/4.0=1 QE MET 59 - HB2 MET 82 lone 7 95 - 7 - HB3 LYS 80 - HB3 GLU 13 lone 7 77 - 8 - QE MET 42 - HB3 GLU 13 lone 6 90 - 7 - 8007/3.0=2 HB2 ARG 65 - HB3 GLU 13 poor 6 60 - 10 - 4.0/119=2, 2148/4.4=1 HB VAL 69 - HB3 GLU 13 lone 5 82 - 5 - 2.1/8608=1, 2.1/8615=1 HB3 LYS 80 - HB2 MET 82 lone 4 81 - 5 - 7160/4.0=1 HB3 ARG 36 - HB2 MET 82 lone 3 100 - 3 - HG3 PRO 11 - HB2 MET 82 lone 3 71 - 4 - HB3 ARG 36 - HB3 GLU 13 lone 3 99 - 3 - HB2 ARG 25 - HB2 MET 82 lone 3 100 - 2 - HB2 ARG 65 - HB2 MET 82 lone 2 63 - 3 - HB2 MET 59 - HB3 GLU 13 lone 2 77 - 2 - HB2 ARG 25 - HB3 GLU 13 lone 2 98 - 2 - QE MET 59 - HB3 GLU 13 lone 1 92 - 2 - HB VAL 67 - HB3 GLU 13 lone 1 73 - 2 - HB ILE 33 - HB3 GLU 13 lone 1 77 - 2 - HG3 PRO 11 - HB3 GLU 13 lone 1 68 - 2 - Peak 2766 from cnoeabs.peaks (4.03, 2.12, 29.82 ppm; 5.54 A): 6 out of 11 assignments used, quality = 0.83: * HA ALA 79 + HB3 MET 82 OK 53 100 - 53 - 2615/4.0=21, 2617=9...(10) HA ILE 33 + HB3 MET 82 OK 28 100 - 28 - 7720/2.9=6, 4.2/8911=5...(11) HA ALA 48 + HB3 MET 82 OK 25 99 - 25 - 2615/4.0=6, 2617=4...(6) HA PHE 74 + HB3 MET 82 OK 17 100 - 17 - 7155/4.0=4, 3.6/7046=2...(5) HD3 PRO 11 + HB3 MET 82 OK 13 100 - 13 - 7155/4.0=4 HA THR 30 + HB3 MET 82 OK 12 100 - 12 - 7155/4.0=4, ~7664=2 HA3 GLY 44 - HB3 MET 82 lone 7 76 - 10 - 8054/4.3=2, ~6567=2...(4) HA ALA 61 - HB3 MET 82 lone 7 83 - 8 - ~8437=2, 7155/4.0=2 HB3 SER 24 - HB3 MET 82 lone 5 60 - 8 - ~7518=2, 7519/1.8=1 HA ARG 63 - HB3 MET 82 lone 5 99 - 5 - HA2 GLY 32 - HB3 MET 82 lone 4 97 - 5 - Peak 2767 from cnoeabs.peaks (8.34, 2.12, 29.82 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: * H MET 82 + HB3 MET 82 OK 100 100 - 100 - 4.0=100 H LEU 29 - HB3 MET 82 OK 28 99 - 29 - 2775/2.9=7, 2783/2.9=6...(6) H ALA 57 - HB3 MET 82 OK 22 76 - 29 - 2775/2.9=5, 2749/3.0=5...(9) Peak 2768 from cnoeabs.peaks (4.58, 2.12, 29.82 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 82 + HB3 MET 82 OK 100 100 - 100 - 3.0=100 HA ARG 66 - HB3 MET 82 OK 27 99 - 27 - 7172/4.7=5, 2776/2.9=5...(8) HA ASN 12 - HB3 MET 82 OK 21 100 - 21 - 2776/2.9=4, 2784/2.9=4...(8) Peak 2769 from cnoeabs.peaks (2.09, 2.12, 29.82 ppm; 2.69 A): 1 out of 10 assignments used, quality = 1.00: * HB2 MET 82 + HB3 MET 82 OK 100 100 - 100 - 1.8=100 HB3 PRO 43 - HB3 MET 82 OK 25 93 - 27 - 1.8/2773=3, 2785/2.9=3...(11) HB3 GLU 13 - HB3 MET 82 OK 18 100 - 18 - 2763/2.9=2, 2759/3.0=2...(6) HG2 PRO 43 - HB3 MET 82 OK 16 65 - 25 - 2.3/2773=2, ~8921=2...(12) HB2 LEU 41 - HB3 MET 82 OK 16 78 - 20 - 1.8/1400=3, 7173/4.7=2...(10) QE MET 27 - HB3 MET 82 OK 13 99 - 13 - 835=4, 7164/4.0=1 HG3 GLU 13 - HB3 MET 82 OK 11 87 - 13 - 4.1/8962=2, 2751/3.0=1 HB3 GLU 75 - HB3 MET 82 OK 11 76 - 14 - ~9007=1, 3.0/2509=1...(5) HB ILE 38 - HB3 MET 82 poor 10 89 - 11 - 2.1/1304=1 HB3 ARG 65 - HB3 MET 82 lone 1 57 - 2 - Peak 2770 from cnoeabs.peaks (2.12, 2.12, 29.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 82 + HB3 MET 82 OK 100 100 - 100 Peak 2771 from cnoeabs.peaks (2.48, 2.12, 29.82 ppm; 4.08 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 82 + HB3 MET 82 OK 100 100 - 100 - 2.9=100 HB VAL 53 - HB3 MET 82 OK 33 92 - 36 - 7166/4.0=6, 2753/3.0=5...(11) HB2 GLU 49 - HB3 MET 82 OK 31 100 - 31 - 2787/2.9=5, 7166/4.0=5...(10) HG3 GLN 71 - HB3 MET 82 OK 21 96 - 21 - 2787/2.9=3, 7166/4.0=3...(8) Peak 2772 from cnoeabs.peaks (2.71, 2.12, 29.82 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: * HG3 MET 82 + HB3 MET 82 OK 100 100 - 100 - 2.9=100 HE3 LYS 51 - HB3 MET 82 OK 19 99 - 19 - 2754/3.0=4, 2780/2.9=4...(6) HE2 LYS 51 - HB3 MET 82 OK 19 99 - 19 - 2754/3.0=4, 2780/2.9=3...(6) HB3 ASP 85 - HB3 MET 82 lone 8 100 - 8 - 2780/2.9=2, 2754/3.0=2...(5) Peak 2773 from cnoeabs.peaks (1.92, 2.12, 29.82 ppm; 3.66 A): 4 out of 15 assignments used, quality = 0.95: * QE MET 82 + HB3 MET 82 OK 77 100 - 77 - 4.3=62, 2792/3.0=17...(5) HB VAL 81 + HB3 MET 82 OK 50 97 - 52 - 2736/4.0=12, ~8890=10...(14) HB2 PRO 43 + HB3 MET 82 OK 41 95 - 44 - 1.8/2769=5, 2781/2.9=4...(22) QE MET 42 + HB3 MET 82 OK 29 93 - 31 - 8014/2.9=9, 8015/2.9=7...(7) HB VAL 67 - HB3 MET 82 OK 16 76 - 21 - 8569/3.0=5, ~8571=4...(6) HB ILE 33 - HB3 MET 82 OK 14 81 - 18 - 3.2/8911=3, 3.0/2766=2...(8) HB2 MET 59 - HB3 MET 82 OK 13 81 - 16 - 7177/4.7=1, 2781/2.9=1...(6) HB2 GLU 56 - HB3 MET 82 OK 13 100 - 13 - 4.4/2767=2, 7168/4.0=2...(6) QE MET 59 - HB3 MET 82 OK 11 95 - 11 - 1943=2, 7177/4.7=1 HB VAL 69 - HB3 MET 82 poor 10 85 - 11 - ~8608=2, ~8615=2...(4) HB3 LYS 80 - HB3 MET 82 lone 6 81 - 7 - 7160/4.0=2, 7177/4.7=1 HB3 ARG 36 - HB3 MET 82 lone 5 100 - 5 - HG3 PRO 11 - HB3 MET 82 lone 4 71 - 6 - 2.3/2766=1 HB2 ARG 25 - HB3 MET 82 lone 3 100 - 3 - HB2 ARG 65 - HB3 MET 82 lone 2 63 - 4 - Peak 2774 from cnoeabs.peaks (7.50, 2.12, 29.82 ppm; 5.60 A): 1 out of 4 assignments used, quality = 1.00: * H GLN 83 + HB3 MET 82 OK 100 100 - 100 - 4.7=100 H HIS 68 - HB3 MET 82 OK 37 99 - 37 - 8581/3.0=14, 7169/4.0=8...(6) H LEU 41 - HB3 MET 82 OK 35 76 - 46 - 2790/2.9=6, 4.8/8911=6...(13) H PHE 74 - HB3 MET 82 OK 11 60 - 19 - 3.0/2766=3, 7169/4.0=3...(6) Peak 2775 from cnoeabs.peaks (8.34, 2.48, 32.25 ppm; 3.93 A): 3 out of 3 assignments used, quality = 0.90: * H MET 82 + HG2 MET 82 OK 83 100 - 83 - 4.9=50, 7167/1.8=25...(14) H LEU 29 + HG2 MET 82 OK 25 99 - 25 - 2783/1.8=7, 2767/2.9=5...(5) H ALA 57 + HG2 MET 82 OK 18 76 - 24 - 2783/1.8=5, 2767/2.9=4...(6) Peak 2776 from cnoeabs.peaks (4.58, 2.48, 32.25 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 82 + HG2 MET 82 OK 100 100 - 100 - 3.9=100 HA ARG 66 - HG2 MET 82 OK 27 99 - 27 - 2784/1.8=7, 2768/2.9=6...(5) HA ASN 12 - HG2 MET 82 OK 24 100 - 23 - 2784/1.8=6, 2768/2.9=5...(5) Peak 2777 from cnoeabs.peaks (2.09, 2.48, 32.25 ppm; 3.59 A): 2 out of 10 assignments used, quality = 1.00: * HB2 MET 82 + HG2 MET 82 OK 100 100 - 100 - 2.9=100 HB3 PRO 43 + HG2 MET 82 OK 48 93 - 52 - 3.0/8921=6, 2785/1.8=6...(25) HG2 PRO 43 - HG2 MET 82 OK 32 65 - 49 - 2.3/8921=7, ~8920=5...(23) HB3 GLU 13 - HG2 MET 82 OK 31 100 - 31 - 2763/1.8=6, 2762=5...(11) HB2 LEU 41 - HG2 MET 82 OK 21 78 - 26 - 3.1/8912=4, 2785/1.8=3...(11) HG3 GLU 13 - HG2 MET 82 OK 19 87 - 22 - 3.0/2762=3, ~2763=3...(7) HB3 GLU 75 - HG2 MET 82 OK 16 76 - 21 - 3.0/9007=6, 3.0/9008=5...(5) QE MET 27 - HG2 MET 82 OK 13 99 - 12 - 835/2.9=3, 7568/4.9=2...(5) HB ILE 38 - HG2 MET 82 OK 11 89 - 12 - 2769/2.9=2, 2785/1.8=1 HB3 ARG 65 - HG2 MET 82 lone 2 57 - 3 - Peak 2778 from cnoeabs.peaks (2.12, 2.48, 32.25 ppm; 3.52 A): 1 out of 10 assignments used, quality = 1.00: * HB3 MET 82 + HG2 MET 82 OK 100 100 - 100 - 2.9=100 HB2 LEU 41 - HG2 MET 82 OK 28 97 - 29 - 2786/1.8=5, 3.1/8912=4...(11) HB3 GLU 75 - HG2 MET 82 OK 23 97 - 24 - 3.0/9007=5, 3.0/9008=5...(6) HB2 MET 27 - HG2 MET 82 OK 19 100 - 19 - 807/2.9=4, 2786/1.8=3...(8) HB3 MET 59 - HG2 MET 82 OK 13 87 - 15 - 2786/1.8=2, 2794/3.4=2...(5) HG2 ARG 16 - HG2 MET 82 OK 12 92 - 13 - 2786/1.8=2, 2794/3.4=2, ~8914=1 HB ILE 38 - HG2 MET 82 OK 11 90 - 12 - 2786/1.8=2, 2761/2.9=1...(4) HB3 GLN 83 - HG2 MET 82 OK 10 76 - 13 - 4.0/7175=4, 2786/1.8=2...(5) HB2 GLN 83 - HG2 MET 82 poor 10 73 - 13 - 4.0/7175=4, 2786/1.8=1...(5) QE MET 27 - HG2 MET 82 lone 6 65 - 9 - 835/2.9=2, 7568/4.9=1 Peak 2779 from cnoeabs.peaks (2.48, 2.48, 32.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 82 + HG2 MET 82 OK 100 100 - 100 Peak 2780 from cnoeabs.peaks (2.71, 2.48, 32.25 ppm; 2.84 A): 1 out of 4 assignments used, quality = 1.00: * HG3 MET 82 + HG2 MET 82 OK 100 100 - 100 - 1.8=100 HE3 LYS 51 - HG2 MET 82 OK 11 99 - 12 - 2772/2.9=2, 2763/2.9=2...(6) HE2 LYS 51 - HG2 MET 82 OK 11 99 - 11 - 2772/2.9=2, 2763/2.9=2...(6) HB3 ASP 85 - HG2 MET 82 lone 5 100 - 5 - Peak 2781 from cnoeabs.peaks (1.92, 2.48, 32.25 ppm; 3.66 A): 3 out of 15 assignments used, quality = 1.00: * QE MET 82 + HG2 MET 82 OK 100 100 - 100 - 3.4=100 HB VAL 81 + HG2 MET 82 OK 54 97 - 55 - 4.5/2775=11, 2.1/8912=9...(16) HB2 PRO 43 + HG2 MET 82 OK 48 95 - 51 - 3.0/8921=7, 1.8/2777=6...(23) QE MET 42 - HG2 MET 82 OK 41 93 - 44 - 8015=12, 8014/1.8=11...(14) HB ILE 33 - HG2 MET 82 OK 18 81 - 22 - 3.2/8912=4, ~8913=2...(10) HB2 GLU 56 - HG2 MET 82 OK 15 100 - 15 - 4.4/2775=3, 2789/1.8=2...(4) HB2 MET 59 - HG2 MET 82 OK 13 81 - 16 - 1.8/2778=2, ~2786=1...(5) HB VAL 69 - HG2 MET 82 poor 10 85 - 12 - ~8916=2, ~8608=2...(4) QE MET 59 - HG2 MET 82 lone 10 95 - 10 - 4.1/2778=1, 1943/2.9=1 HB VAL 67 - HG2 MET 82 poor 8 76 - 11 - 8569/3.9=4, 2773/2.9=2...(4) HB3 LYS 80 - HG2 MET 82 lone 7 81 - 8 - 7160/4.9=2 HG3 PRO 11 - HG2 MET 82 lone 6 71 - 8 - HB3 ARG 36 - HG2 MET 82 lone 5 100 - 5 - HB2 ARG 25 - HG2 MET 82 lone 4 100 - 4 - HB2 ARG 65 - HG2 MET 82 lone 2 63 - 4 - Peak 2783 from cnoeabs.peaks (8.34, 2.71, 32.25 ppm; 4.22 A): 3 out of 3 assignments used, quality = 0.93: * H MET 82 + HG3 MET 82 OK 88 100 - 88 - 4.9=62, 2775/1.8=28...(13) H LEU 29 + HG3 MET 82 OK 28 99 - 28 - 2775/1.8=8, 2767/2.9=6...(5) H ALA 57 + HG3 MET 82 OK 20 76 - 27 - 2775/1.8=6, 2767/2.9=4...(8) Peak 2784 from cnoeabs.peaks (4.58, 2.71, 32.25 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 82 + HG3 MET 82 OK 100 100 - 100 - 3.9=100 HA ARG 66 - HG3 MET 82 OK 28 99 - 28 - 2776/1.8=7, 2768/2.9=7...(5) HA ASN 12 - HG3 MET 82 OK 24 100 - 24 - 2776/1.8=6, 2792/3.4=5...(5) Peak 2785 from cnoeabs.peaks (2.09, 2.71, 32.25 ppm; 3.50 A): 2 out of 10 assignments used, quality = 1.00: * HB2 MET 82 + HG3 MET 82 OK 100 100 - 100 - 2.9=100 HB3 PRO 43 + HG3 MET 82 OK 46 93 - 50 - 2777/1.8=6, 3.0/8920=5...(23) HG2 PRO 43 - HG3 MET 82 OK 30 65 - 46 - 2.3/8920=6, ~8921=5...(22) HB3 GLU 13 - HG3 MET 82 OK 30 100 - 30 - 2763=7, 2762/1.8=4...(9) HB2 LEU 41 - HG3 MET 82 OK 21 78 - 27 - 3.1/8913=4, 2769/2.9=3...(11) HG3 GLU 13 - HG3 MET 82 OK 18 87 - 21 - 3.0/2763=4, 2777/1.8=2...(7) HB3 GLU 75 - HG3 MET 82 OK 14 76 - 18 - ~9007=4, ~9008=4...(4) QE MET 27 - HG3 MET 82 OK 11 99 - 11 - 835/2.9=3, 7568/4.9=2...(5) HB ILE 38 - HG3 MET 82 poor 10 89 - 11 - 2769/2.9=2, 2777/1.8=1 HB3 ARG 65 - HG3 MET 82 lone 2 57 - 3 - Peak 2786 from cnoeabs.peaks (2.12, 2.71, 32.25 ppm; 3.45 A): 1 out of 10 assignments used, quality = 1.00: * HB3 MET 82 + HG3 MET 82 OK 100 100 - 100 - 2.9=100 HB2 LEU 41 - HG3 MET 82 OK 28 97 - 30 - 2778/1.8=4, 3.1/8913=4...(13) HB3 GLU 75 - HG3 MET 82 OK 20 97 - 21 - ~9007=4, 2778/1.8=3...(6) HB2 MET 27 - HG3 MET 82 OK 18 100 - 18 - 807/2.9=4, 2778/1.8=3...(8) HB3 MET 59 - HG3 MET 82 OK 13 87 - 14 - 2778/1.8=2, 2794/3.4=2...(5) HG2 ARG 16 - HG3 MET 82 OK 11 92 - 11 - 2778/1.8=2, 2794/3.4=2, ~8914=1 HB ILE 38 - HG3 MET 82 OK 10 90 - 11 - 2778/1.8=2, 2761/2.9=1 HB3 GLN 83 - HG3 MET 82 poor 10 76 - 13 - 4.0/2790=4, 2778/1.8=1...(4) HB2 GLN 83 - HG3 MET 82 poor 9 73 - 12 - 4.0/2790=4, 2778/1.8=1...(4) QE MET 27 - HG3 MET 82 lone 6 65 - 9 - 835/2.9=2, 2761/2.9=1 Peak 2787 from cnoeabs.peaks (2.48, 2.71, 32.25 ppm; 2.80 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 82 + HG3 MET 82 OK 100 100 - 100 - 1.8=100 HB VAL 53 - HG3 MET 82 OK 18 92 - 20 - 2795/3.4=3, 2771/2.9=2...(9) HB2 GLU 49 - HG3 MET 82 OK 18 100 - 18 - 2795/3.4=2, 2771/2.9=2...(10) HG3 GLN 71 - HG3 MET 82 OK 11 96 - 11 - 2771/2.9=2, 2795/3.4=1...(5) Peak 2788 from cnoeabs.peaks (2.71, 2.71, 32.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 82 + HG3 MET 82 OK 100 100 - 100 Peak 2789 from cnoeabs.peaks (1.92, 2.71, 32.25 ppm; 3.71 A): 4 out of 15 assignments used, quality = 1.00: * QE MET 82 + HG3 MET 82 OK 100 100 - 100 - 3.4=100 HB VAL 81 + HG3 MET 82 OK 53 97 - 55 - 4.5/7167=12, 2.1/8913=7...(16) HB2 PRO 43 + HG3 MET 82 OK 49 95 - 52 - 1.8/2785=6, 3.0/8920=6...(24) QE MET 42 + HG3 MET 82 OK 47 93 - 50 - 8014=12, 5.4/8922=10...(12) HB ILE 33 - HG3 MET 82 OK 19 81 - 23 - 3.2/8913=4, ~8912=3...(11) HB2 GLU 56 - HG3 MET 82 OK 15 100 - 15 - 4.4/2783=3, 2781/1.8=2...(6) HB2 MET 59 - HG3 MET 82 OK 13 81 - 16 - 1.8/2786=2, ~2778=2...(5) HB VAL 67 - HG3 MET 82 OK 10 76 - 13 - 8569/3.9=4, 4.5/2790=2...(4) HB VAL 69 - HG3 MET 82 poor 10 85 - 11 - ~8916=2, ~8608=2...(5) QE MET 59 - HG3 MET 82 lone 10 95 - 10 - 4.1/2786=1, 1943/2.9=1...(4) HB3 LYS 80 - HG3 MET 82 lone 6 81 - 8 - 7160/4.9=2 HG3 PRO 11 - HG3 MET 82 lone 6 71 - 8 - 8862/8846=1 HB3 ARG 36 - HG3 MET 82 lone 5 100 - 5 - HB2 ARG 25 - HG3 MET 82 lone 4 100 - 4 - HB2 ARG 65 - HG3 MET 82 lone 2 63 - 4 - Peak 2790 from cnoeabs.peaks (7.50, 2.71, 32.25 ppm; 6.26 A): 3 out of 4 assignments used, quality = 0.86: * H GLN 83 + HG3 MET 82 OK 70 100 - 70 - 7171/4.9=33, 7175/1.8=19...(10) H HIS 68 + HG3 MET 82 OK 37 99 - 37 - 8581/3.9=14, 2774/2.9=8...(7) H LEU 41 + HG3 MET 82 OK 28 76 - 37 - 2774/2.9=8, 4.8/8913=8...(9) H PHE 74 - HG3 MET 82 poor 9 60 - 15 - ~2766=3, 7169/4.9=3...(5) Peak 2791 from cnoeabs.peaks (8.34, 1.92, 15.70 ppm; 5.52 A): 1 out of 3 assignments used, quality = 0.97: * H MET 82 + QE MET 82 OK 97 100 - 97 - 6.0=76, 3.0/2792=31...(14) H LEU 29 - QE MET 82 OK 39 99 - 39 - 2783/3.4=9, 2775/3.4=9...(8) H ALA 57 - QE MET 82 OK 28 76 - 37 - 2775/3.4=6, 2783/3.4=6...(9) Peak 2792 from cnoeabs.peaks (4.58, 1.92, 15.70 ppm; 3.89 A): 3 out of 3 assignments used, quality = 0.80: * HA MET 82 + QE MET 82 OK 71 100 - 71 - 5.4=38, 3.0/2794=15...(10) HA ARG 66 + QE MET 82 OK 19 99 - 19 - 2776/3.4=4, 2784/3.4=4...(5) HA ASN 12 + QE MET 82 OK 16 100 - 16 - 2776/3.4=4, 2784/3.4=4...(5) Peak 2793 from cnoeabs.peaks (2.09, 1.92, 15.70 ppm; 3.38 A): 6 out of 10 assignments used, quality = 0.89: * HB2 MET 82 + QE MET 82 OK 65 100 - 65 - 4.3=49, 3.0/2792=15...(5) HB3 PRO 43 + QE MET 82 OK 38 93 - 41 - 3.0/8919=7, 1509=5...(19) HG2 PRO 43 + QE MET 82 OK 24 65 - 37 - 2.3/8919=8, 2.3/1509=4...(16) HB3 GLU 13 + QE MET 82 OK 16 100 - 16 - 2763/3.4=4, 2762/3.4=3...(6) HB2 LEU 41 + QE MET 82 OK 12 78 - 15 - 3.1/8915=3, 2785/3.4=2...(7) HG3 GLU 13 + QE MET 82 OK 10 87 - 12 - 2785/3.4=1, 2777/3.4=1...(6) QE MET 27 - QE MET 82 lone 9 99 - 9 - 835/4.3=2, 7568/6.0=1 HB3 GLU 75 - QE MET 82 lone 7 76 - 10 - ~9007=2, ~9008=2...(4) HB ILE 38 - QE MET 82 lone 7 89 - 8 - 2.1/7885=1 HB3 ARG 65 - QE MET 82 lone 2 57 - 3 - Peak 2794 from cnoeabs.peaks (2.12, 1.92, 15.70 ppm; 3.35 A): 5 out of 10 assignments used, quality = 0.79: * HB3 MET 82 + QE MET 82 OK 63 100 - 63 - 4.3=48, 3.0/2792=14...(5) HB2 LEU 41 + QE MET 82 OK 17 97 - 18 - 3.1/8915=3, 2786/3.4=3...(8) HB3 GLU 75 + QE MET 82 OK 12 97 - 12 - 2778/3.4=2, ~9007=2...(5) HB3 MET 59 + QE MET 82 OK 11 87 - 12 - 1922=2, 2786/3.4=1, 2778/3.4=1 HB2 MET 27 + QE MET 82 OK 10 100 - 10 - 807/4.3=2, 2786/3.4=2...(4) HG2 ARG 16 - QE MET 82 poor 10 92 - 11 - 3.0/8914=4, 2778/3.4=1...(4) HB ILE 38 - QE MET 82 lone 7 90 - 8 - 2.1/7885=1, 2778/3.4=1 HB3 GLN 83 - QE MET 82 lone 6 76 - 8 - 4.0/7177=2 HB2 GLN 83 - QE MET 82 lone 6 73 - 8 - 4.0/7177=2 QE MET 27 - QE MET 82 lone 4 65 - 6 - 835/4.3=1 Peak 2795 from cnoeabs.peaks (2.48, 1.92, 15.70 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 82 + QE MET 82 OK 100 100 - 100 - 3.4=100 HB VAL 53 - QE MET 82 OK 39 92 - 43 - 4.5/8925=5, 2787/3.4=4...(19) HB2 GLU 49 - QE MET 82 OK 37 100 - 37 - 8132/8924=5, 3.0/8917=4...(16) HG3 GLN 71 - QE MET 82 OK 21 96 - 22 - 2787/3.4=3, 2771/4.3=2...(8) Peak 2796 from cnoeabs.peaks (2.71, 1.92, 15.70 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HG3 MET 82 + QE MET 82 OK 100 100 - 100 - 3.4=100 HE3 LYS 51 - QE MET 82 OK 13 99 - 13 - 2780/3.4=3, 2772/4.3=2...(6) HE2 LYS 51 - QE MET 82 OK 13 99 - 13 - 2780/3.4=3, 2772/4.3=2...(6) HB3 ASP 85 - QE MET 82 lone 6 100 - 6 - 2780/3.4=1, 2772/4.3=1 Peak 2797 from cnoeabs.peaks (1.92, 1.92, 15.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 82 + QE MET 82 OK 100 100 - 100 Peak 2799 from cnoeabs.peaks (7.50, 4.25, 55.96 ppm; 3.22 A): 1 out of 4 assignments used, quality = 1.00: * H GLN 83 + HA GLN 83 OK 100 100 - 100 - 3.0=100 H LEU 41 - HA GLN 83 OK 20 76 - 26 - 6543=5, 4.0/1399=4...(12) H HIS 68 - HA GLN 83 lone 8 99 - 8 - 7203/3.6=3 H PHE 74 - HA GLN 83 lone 2 60 - 3 - Peak 2800 from cnoeabs.peaks (4.25, 4.25, 55.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 83 + HA GLN 83 OK 100 100 - 100 Peak 2801 from cnoeabs.peaks (2.15, 4.25, 55.96 ppm; 2.97 A): 2 out of 7 assignments used, quality = 1.00: * HB2 GLN 83 + HA GLN 83 OK 99 100 - 99 - 3.0=99 HB3 GLN 83 + HA GLN 83 OK 99 100 - 99 - 3.0=99 HB3 MET 59 - HA GLN 83 OK 28 99 - 29 - 1917=5, 1.8/1908=4...(9) HG2 ARG 16 - HA GLN 83 OK 12 98 - 12 - 3.0/8937=3, 5.0/6087=1 HB3 MET 82 - HA GLN 83 OK 10 73 - 14 - ~7173=4, 7180/3.0=4...(4) HB3 LEU 17 - HA GLN 83 lone 8 81 - 10 - 4.1/6121=2, 4.0/6102=1, ~266=1 HB2 MET 27 - HA GLN 83 lone 4 83 - 5 - Peak 2802 from cnoeabs.peaks (2.15, 4.25, 55.96 ppm; 2.97 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLN 83 + HA GLN 83 OK 99 100 - 99 - 3.0=99 HB2 GLN 83 + HA GLN 83 OK 99 100 - 99 - 3.0=99 HB3 MET 59 - HA GLN 83 OK 28 100 - 29 - 1917=5, 1.8/1908=4...(9) HG2 ARG 16 - HA GLN 83 OK 12 99 - 12 - 3.0/8937=3, 5.0/6087=1 HB3 MET 82 - HA GLN 83 OK 11 76 - 14 - ~7173=4, 7180/3.0=4...(4) HB3 LEU 17 - HA GLN 83 lone 8 78 - 10 - 4.1/6121=2, 4.0/6102=1, ~266=1 HB2 MET 27 - HA GLN 83 lone 4 85 - 5 - Peak 2803 from cnoeabs.peaks (2.38, 4.25, 55.96 ppm; 3.41 A): 2 out of 4 assignments used, quality = 0.98: * HG2 GLN 83 + HA GLN 83 OK 85 100 - 85 - 4.2=54, 1.8/2836=13...(19) HG3 GLN 83 + HA GLN 83 OK 85 100 - 85 - 4.2=54, 1.8/2827=13...(19) HB2 GLU 64 - HA GLN 83 lone 6 97 - 6 - 7207/3.6=3, 7181/3.0=1 HG3 GLU 72 - HA GLN 83 lone 3 100 - 3 - Peak 2804 from cnoeabs.peaks (2.38, 4.25, 55.96 ppm; 3.41 A): 2 out of 5 assignments used, quality = 0.98: * HG3 GLN 83 + HA GLN 83 OK 85 100 - 85 - 4.2=54, 1.8/2827=13...(19) HG2 GLN 83 + HA GLN 83 OK 85 100 - 85 - 4.2=54, 1.8/2836=13...(19) HB2 GLU 64 - HA GLN 83 lone 6 96 - 6 - 7207/3.6=3, 7181/3.0=1 HG3 GLU 72 - HA GLN 83 lone 3 100 - 3 - HB3 GLN 71 - HA GLN 83 lone 3 57 - 5 - ~7175=1 Peak 2807 from cnoeabs.peaks (8.20, 4.25, 55.96 ppm; 3.22 A): 1 out of 7 assignments used, quality = 0.83: * H LYS 84 + HA GLN 83 OK 83 100 - 83 - 3.6=74, 7203/3.0=13...(8) H ARG 66 - HA GLN 83 lone 10 98 - 10 - 7185/3.0=4, ~7172=2 HE22 GLN 71 - HA GLN 83 lone 6 83 - 7 - 7185/3.0=1, 6982/4.2=1 H LEU 20 - HA GLN 83 lone 5 92 - 6 - 4.6/6137=2, 7185/3.0=1 H THR 30 - HA GLN 83 lone 3 90 - 3 - 7185/3.0=1 H GLY 52 - HA GLN 83 lone 3 100 - 3 - 7185/3.0=1 H VAL 53 - HA GLN 83 lone 1 63 - 2 - Peak 2808 from cnoeabs.peaks (7.50, 2.15, 28.03 ppm; 3.46 A): 2 out of 8 assignments used, quality = 0.98: H GLN 83 + HB3 GLN 83 OK 86 100 - 86 - 4.0=62, 7179/1.8=15...(12) * H GLN 83 + HB2 GLN 83 OK 86 100 - 86 - 4.0=62, 7179/1.8=15...(12) H LEU 41 - HB2 GLN 83 poor 10 76 - 13 - 2799/3.0=4, 7203/4.1=2...(5) H LEU 41 - HB3 GLN 83 poor 9 76 - 12 - 2799/3.0=4, 7203/4.1=2...(5) H HIS 68 - HB3 GLN 83 lone 9 99 - 9 - 7203/4.1=3, 2799/3.0=2 H HIS 68 - HB2 GLN 83 lone 9 99 - 9 - 7203/4.1=3, 2799/3.0=2 H PHE 74 - HB3 GLN 83 lone 1 60 - 2 - H PHE 74 - HB2 GLN 83 lone 1 60 - 2 - Peak 2809 from cnoeabs.peaks (4.25, 2.15, 28.03 ppm; 3.30 A): 2 out of 8 assignments used, quality = 1.00: * HA GLN 83 + HB2 GLN 83 OK 100 100 - 100 - 3.0=100 HA GLN 83 + HB3 GLN 83 OK 100 100 - 100 - 3.0=100 HA MET 59 - HB2 GLN 83 OK 35 96 - 36 - 1898=5, 1898/1.8=4...(17) HA MET 59 - HB3 GLN 83 OK 35 96 - 36 - 1898=5, 1898/1.8=4...(17) HA LEU 41 - HB2 GLN 83 OK 13 87 - 16 - 7178/4.0=3, ~1399=2...(7) HA LEU 41 - HB3 GLN 83 OK 13 87 - 16 - 7178/4.0=3, ~1399=2...(7) HA ALA 15 - HB2 GLN 83 lone 5 93 - 6 - 3.6/6092=2 HA ALA 15 - HB3 GLN 83 lone 5 93 - 6 - 3.6/6092=2 Peak 2810 from cnoeabs.peaks (2.15, 2.15, 28.03 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 83 + HB2 GLN 83 OK 100 100 - 100 HB3 GLN 83 + HB3 GLN 83 OK 100 100 - 100 Peak 2811 from cnoeabs.peaks (2.15, 2.15, 28.03 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 83 + HB3 GLN 83 OK 100 100 - 100 HB2 GLN 83 + HB2 GLN 83 OK 100 100 - 100 Reference assignment not found: HB3 GLN 83 - HB2 GLN 83 Peak 2812 from cnoeabs.peaks (2.38, 2.15, 28.03 ppm; 3.12 A): 4 out of 8 assignments used, quality = 1.00: * HG2 GLN 83 + HB2 GLN 83 OK 100 100 - 100 - 3.0=100 HG3 GLN 83 + HB2 GLN 83 OK 100 100 - 100 - 3.0=100 HG2 GLN 83 + HB3 GLN 83 OK 100 100 - 100 - 3.0=100 HG3 GLN 83 + HB3 GLN 83 OK 100 100 - 100 - 3.0=100 HB2 GLU 64 - HB3 GLN 83 lone 7 97 - 7 - 7207/4.1=2 HB2 GLU 64 - HB2 GLN 83 lone 7 97 - 7 - 7207/4.1=2 HG3 GLU 72 - HB3 GLN 83 lone 5 100 - 5 - HG3 GLU 72 - HB2 GLN 83 lone 5 100 - 5 - Peak 2813 from cnoeabs.peaks (2.38, 2.15, 28.03 ppm; 3.12 A): 4 out of 10 assignments used, quality = 1.00: * HG3 GLN 83 + HB2 GLN 83 OK 100 100 - 100 - 3.0=100 HG2 GLN 83 + HB2 GLN 83 OK 100 100 - 100 - 3.0=100 HG3 GLN 83 + HB3 GLN 83 OK 100 100 - 100 - 3.0=100 HG2 GLN 83 + HB3 GLN 83 OK 100 100 - 100 - 3.0=100 HB2 GLU 64 - HB3 GLN 83 lone 7 96 - 7 - 7207/4.1=2 HB2 GLU 64 - HB2 GLN 83 lone 7 96 - 7 - 7207/4.1=2 HG3 GLU 72 - HB3 GLN 83 lone 5 100 - 5 - HG3 GLU 72 - HB2 GLN 83 lone 5 100 - 5 - HB3 GLN 71 - HB2 GLN 83 lone 2 57 - 3 - HB3 GLN 71 - HB3 GLN 83 lone 2 57 - 3 - Peak 2816 from cnoeabs.peaks (8.20, 2.15, 28.03 ppm; 5.12 A): 2 out of 14 assignments used, quality = 1.00: * H LYS 84 + HB2 GLN 83 OK 100 100 - 100 - 4.1=100 H LYS 84 + HB3 GLN 83 OK 100 100 - 100 - 4.1=100 H ARG 66 - HB2 GLN 83 OK 18 98 - 18 - 7185/4.0=8, 2807/3.0=4...(4) H ARG 66 - HB3 GLN 83 OK 18 98 - 18 - 7185/4.0=8, 2807/3.0=4...(4) HE22 GLN 71 - HB2 GLN 83 OK 16 83 - 19 - 6982/3.0=4, 8669/4.6=3...(6) HE22 GLN 71 - HB3 GLN 83 OK 16 83 - 19 - 6982/3.0=4, 8669/4.6=3...(6) H LEU 20 - HB2 GLN 83 poor 10 92 - 11 - 2807/3.0=2, 7185/4.0=2 H LEU 20 - HB3 GLN 83 poor 10 92 - 10 - 2807/3.0=2, 7185/4.0=2 H GLY 52 - HB2 GLN 83 lone 8 100 - 8 - 7185/4.0=2, 2807/3.0=1 H GLY 52 - HB3 GLN 83 lone 8 100 - 8 - 7185/4.0=2, 2807/3.0=1 H THR 30 - HB3 GLN 83 lone 7 90 - 8 - 7185/4.0=3, 2807/3.0=1 H THR 30 - HB2 GLN 83 lone 7 90 - 8 - 7185/4.0=3, 2807/3.0=1 H VAL 53 - HB2 GLN 83 lone 3 63 - 5 - 7185/4.0=1 H VAL 53 - HB3 GLN 83 lone 3 63 - 5 - 7185/4.0=1 Peak 2817 from cnoeabs.peaks (7.50, 2.15, 28.03 ppm; 3.46 A): 2 out of 8 assignments used, quality = 0.98: * H GLN 83 + HB3 GLN 83 OK 86 100 - 86 - 4.0=62, 7179/1.8=15...(12) H GLN 83 + HB2 GLN 83 OK 86 100 - 86 - 4.0=62, 7179/1.8=15...(12) H LEU 41 - HB3 GLN 83 poor 9 76 - 12 - 2799/3.0=4, 7203/4.1=2...(5) H LEU 41 - HB2 GLN 83 poor 9 76 - 12 - 2799/3.0=4, 7203/4.1=2...(5) H HIS 68 - HB3 GLN 83 lone 9 99 - 9 - 7203/4.1=3, 2799/3.0=2 H HIS 68 - HB2 GLN 83 lone 9 99 - 9 - 7203/4.1=3, 2799/3.0=2 H PHE 74 - HB3 GLN 83 lone 1 60 - 2 - H PHE 74 - HB2 GLN 83 lone 1 60 - 2 - Peak 2818 from cnoeabs.peaks (4.25, 2.15, 28.03 ppm; 3.30 A): 2 out of 8 assignments used, quality = 1.00: * HA GLN 83 + HB3 GLN 83 OK 100 100 - 100 - 3.0=100 HA GLN 83 + HB2 GLN 83 OK 100 100 - 100 - 3.0=100 HA MET 59 - HB2 GLN 83 OK 35 96 - 36 - 1898=5, 1898/1.8=4...(17) HA MET 59 - HB3 GLN 83 OK 35 96 - 36 - 1898=5, 1898/1.8=4...(17) HA LEU 41 - HB3 GLN 83 OK 13 87 - 16 - 7178/4.0=3, ~1399=2...(7) HA LEU 41 - HB2 GLN 83 OK 13 87 - 16 - 7178/4.0=3, ~1399=2...(7) HA ALA 15 - HB2 GLN 83 lone 5 93 - 6 - 3.6/6092=2 HA ALA 15 - HB3 GLN 83 lone 5 93 - 6 - 3.6/6092=2 Peak 2819 from cnoeabs.peaks (2.15, 2.15, 28.03 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 83 + HB3 GLN 83 OK 100 100 - 100 HB2 GLN 83 + HB2 GLN 83 OK 100 100 - 100 Reference assignment not found: HB2 GLN 83 - HB3 GLN 83 Peak 2820 from cnoeabs.peaks (2.15, 2.15, 28.03 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 83 + HB3 GLN 83 OK 100 100 - 100 HB2 GLN 83 + HB2 GLN 83 OK 100 100 - 100 Peak 2821 from cnoeabs.peaks (2.38, 2.15, 28.03 ppm; 3.12 A): 4 out of 8 assignments used, quality = 1.00: * HG2 GLN 83 + HB3 GLN 83 OK 100 100 - 100 - 3.0=100 HG2 GLN 83 + HB2 GLN 83 OK 100 100 - 100 - 3.0=100 HG3 GLN 83 + HB3 GLN 83 OK 100 100 - 100 - 3.0=100 HG3 GLN 83 + HB2 GLN 83 OK 100 100 - 100 - 3.0=100 HB2 GLU 64 - HB3 GLN 83 lone 7 97 - 7 - 7207/4.1=2 HB2 GLU 64 - HB2 GLN 83 lone 7 97 - 7 - 7207/4.1=2 HG3 GLU 72 - HB3 GLN 83 lone 5 100 - 5 - HG3 GLU 72 - HB2 GLN 83 lone 5 100 - 5 - Peak 2822 from cnoeabs.peaks (2.38, 2.15, 28.03 ppm; 3.12 A): 4 out of 10 assignments used, quality = 1.00: * HG3 GLN 83 + HB3 GLN 83 OK 100 100 - 100 - 3.0=100 HG3 GLN 83 + HB2 GLN 83 OK 100 100 - 100 - 3.0=100 HG2 GLN 83 + HB3 GLN 83 OK 100 100 - 100 - 3.0=100 HG2 GLN 83 + HB2 GLN 83 OK 100 100 - 100 - 3.0=100 HB2 GLU 64 - HB3 GLN 83 lone 7 96 - 7 - 7207/4.1=2 HB2 GLU 64 - HB2 GLN 83 lone 7 96 - 7 - 7207/4.1=2 HG3 GLU 72 - HB3 GLN 83 lone 5 100 - 5 - HG3 GLU 72 - HB2 GLN 83 lone 5 100 - 5 - HB3 GLN 71 - HB3 GLN 83 lone 2 57 - 3 - HB3 GLN 71 - HB2 GLN 83 lone 2 57 - 3 - Peak 2825 from cnoeabs.peaks (8.20, 2.15, 28.03 ppm; 5.12 A): 2 out of 14 assignments used, quality = 1.00: * H LYS 84 + HB3 GLN 83 OK 100 100 - 100 - 4.1=100 H LYS 84 + HB2 GLN 83 OK 100 100 - 100 - 4.1=100 H ARG 66 - HB3 GLN 83 OK 18 98 - 18 - 7185/4.0=8, 2807/3.0=4...(4) H ARG 66 - HB2 GLN 83 OK 18 98 - 18 - 7185/4.0=8, 2807/3.0=4...(4) HE22 GLN 71 - HB3 GLN 83 OK 16 83 - 19 - 6982/3.0=4, 8669/4.6=3...(6) HE22 GLN 71 - HB2 GLN 83 OK 16 83 - 19 - 6982/3.0=4, 8669/4.6=3...(6) H LEU 20 - HB2 GLN 83 poor 10 92 - 10 - 2807/3.0=2, 7185/4.0=2 H LEU 20 - HB3 GLN 83 poor 10 92 - 10 - 2807/3.0=2, 7185/4.0=2 H GLY 52 - HB2 GLN 83 lone 8 100 - 8 - 7185/4.0=2, 2807/3.0=1 H GLY 52 - HB3 GLN 83 lone 8 100 - 8 - 7185/4.0=2, 2807/3.0=1 H THR 30 - HB3 GLN 83 lone 7 90 - 8 - 7185/4.0=3, 2807/3.0=1 H THR 30 - HB2 GLN 83 lone 7 90 - 8 - 7185/4.0=3, 2807/3.0=1 H VAL 53 - HB2 GLN 83 lone 3 63 - 5 - 7185/4.0=1 H VAL 53 - HB3 GLN 83 lone 3 63 - 5 - 7185/4.0=1 Peak 2826 from cnoeabs.peaks (7.50, 2.38, 33.71 ppm; 3.83 A): 2 out of 8 assignments used, quality = 0.97: H GLN 83 + HG3 GLN 83 OK 83 100 - 83 - 5.0=43, 7181/1.8=19...(12) * H GLN 83 + HG2 GLN 83 OK 83 100 - 83 - 5.0=43, 7181/1.8=19...(12) H LEU 41 - HG3 GLN 83 poor 9 76 - 11 - 2799/4.2=4, 2808/3.0=1...(4) H LEU 41 - HG2 GLN 83 poor 9 76 - 11 - 2799/4.2=4, 2808/3.0=1...(4) H HIS 68 - HG3 GLN 83 lone 8 99 - 8 - 6931/3.5=2, 2799/4.2=2...(4) H HIS 68 - HG2 GLN 83 lone 8 99 - 8 - 6931/3.5=2, 2799/4.2=2...(4) H PHE 74 - HG3 GLN 83 lone 2 60 - 4 - 4.7/7010=1 H PHE 74 - HG2 GLN 83 lone 2 60 - 3 - 4.7/7010=1 Peak 2827 from cnoeabs.peaks (4.25, 2.38, 33.71 ppm; 3.54 A): 2 out of 8 assignments used, quality = 0.99: * HA GLN 83 + HG2 GLN 83 OK 89 100 - 89 - 4.2=61, 2803/1.8=18...(19) HA GLN 83 + HG3 GLN 83 OK 89 100 - 89 - 4.2=61, 2803/1.8=18...(19) HA MET 59 - HG2 GLN 83 OK 20 96 - 21 - 1898/3.0=4, 1898/3.0=4...(9) HA MET 59 - HG3 GLN 83 OK 20 96 - 21 - 1898/3.0=4, 1898/3.0=4...(9) HA LEU 41 - HG2 GLN 83 lone 8 87 - 9 - 7178/5.0=2, 2809/3.0=1...(4) HA LEU 41 - HG3 GLN 83 lone 8 87 - 9 - 7178/5.0=2, 2809/3.0=1...(4) HA ALA 15 - HG2 GLN 83 lone 2 93 - 2 - HA ALA 15 - HG3 GLN 83 lone 2 93 - 2 - Peak 2828 from cnoeabs.peaks (2.15, 2.38, 33.71 ppm; 2.75 A): 4 out of 14 assignments used, quality = 1.00: * HB2 GLN 83 + HG2 GLN 83 OK 84 100 - 84 - 3.0=77, 3.0/2803=8...(10) HB2 GLN 83 + HG3 GLN 83 OK 84 100 - 84 - 3.0=77, 3.0/2803=8...(10) HB3 GLN 83 + HG2 GLN 83 OK 84 100 - 84 - 3.0=77, 3.0/2803=8...(10) HB3 GLN 83 + HG3 GLN 83 OK 84 100 - 84 - 3.0=77, 3.0/2803=8...(10) HB3 MET 59 - HG2 GLN 83 OK 12 99 - 12 - 1917/4.2=3, 1916/3.5=2 HB3 MET 59 - HG3 GLN 83 OK 12 99 - 13 - 1917/4.2=3, 1916/3.5=2 HG2 ARG 16 - HG3 GLN 83 lone 7 98 - 7 - 3.0/8933=1 HG2 ARG 16 - HG2 GLN 83 lone 7 98 - 7 - 3.0/8933=1 HB3 LEU 17 - HG2 GLN 83 lone 5 81 - 6 - ~266=1 HB3 LEU 17 - HG3 GLN 83 lone 5 81 - 6 - ~266=1 HB3 MET 82 - HG3 GLN 83 lone 4 73 - 6 - 4.7/7181=4 HB3 MET 82 - HG2 GLN 83 lone 4 73 - 6 - 4.7/7181=4 HB2 MET 27 - HG2 GLN 83 lone 2 83 - 2 - HB2 MET 27 - HG3 GLN 83 lone 2 83 - 2 - Peak 2829 from cnoeabs.peaks (2.15, 2.38, 33.71 ppm; 2.75 A): 4 out of 14 assignments used, quality = 1.00: * HB3 GLN 83 + HG2 GLN 83 OK 84 100 - 84 - 3.0=77, 3.0/2803=8...(10) HB3 GLN 83 + HG3 GLN 83 OK 84 100 - 84 - 3.0=77, 3.0/2803=8...(10) HB2 GLN 83 + HG2 GLN 83 OK 84 100 - 84 - 3.0=77, 3.0/2803=8...(10) HB2 GLN 83 + HG3 GLN 83 OK 84 100 - 84 - 3.0=77, 3.0/2803=8...(10) HB3 MET 59 - HG2 GLN 83 OK 12 100 - 13 - 1917/4.2=3, 1916/3.5=2 HB3 MET 59 - HG3 GLN 83 OK 12 100 - 13 - 1917/4.2=3, 1916/3.5=2 HG2 ARG 16 - HG3 GLN 83 lone 7 99 - 7 - 3.0/8933=1 HG2 ARG 16 - HG2 GLN 83 lone 7 99 - 7 - 3.0/8933=1 HB3 LEU 17 - HG2 GLN 83 lone 5 78 - 6 - ~266=1 HB3 LEU 17 - HG3 GLN 83 lone 5 78 - 6 - ~266=1 HB3 MET 82 - HG3 GLN 83 lone 5 76 - 6 - 4.7/7181=4 HB3 MET 82 - HG2 GLN 83 lone 5 76 - 6 - 4.7/7181=4 HB2 MET 27 - HG2 GLN 83 lone 2 85 - 2 - HB2 MET 27 - HG3 GLN 83 lone 2 85 - 2 - Peak 2830 from cnoeabs.peaks (2.38, 2.38, 33.71 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 83 + HG2 GLN 83 OK 100 100 - 100 HG3 GLN 83 + HG3 GLN 83 OK 100 100 - 100 Peak 2831 from cnoeabs.peaks (2.38, 2.38, 33.71 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 83 + HG3 GLN 83 OK 100 100 - 100 HG2 GLN 83 + HG2 GLN 83 OK 100 100 - 100 Reference assignment not found: HG3 GLN 83 - HG2 GLN 83 Peak 2832 from cnoeabs.peaks (6.81, 2.38, 33.71 ppm; 4.99 A): 2 out of 8 assignments used, quality = 1.00: * HE21 GLN 83 + HG2 GLN 83 OK 100 100 - 100 - 3.5=100 HE21 GLN 83 + HG3 GLN 83 OK 100 100 - 100 - 3.5=100 HD21 ASN 12 - HG3 GLN 83 lone 7 100 - 7 - 6030/3.5=3, 1.7/2842=1 HD21 ASN 12 - HG2 GLN 83 lone 7 100 - 7 - 6030/3.5=3, 1.7/2833=1 HD21 ASN 28 - HG2 GLN 83 lone 3 65 - 4 - HD21 ASN 28 - HG3 GLN 83 lone 3 65 - 4 - HD2 HIS 68 - HG3 GLN 83 lone 3 100 - 3 - HD2 HIS 68 - HG2 GLN 83 lone 3 100 - 3 - Peak 2833 from cnoeabs.peaks (7.60, 2.38, 33.71 ppm; 4.37 A): 2 out of 8 assignments used, quality = 1.00: * HE22 GLN 83 + HG2 GLN 83 OK 100 100 - 100 - 3.5=100 HE22 GLN 83 + HG3 GLN 83 OK 100 100 - 100 - 3.5=100 H MET 59 - HG3 GLN 83 OK 28 97 - 29 - 6776/4.2=6, 6778/3.0=4...(11) H MET 59 - HG2 GLN 83 OK 28 97 - 29 - 6776/4.2=6, 6778/3.0=4...(11) HD22 ASN 12 - HG2 GLN 83 lone 6 95 - 6 - 6036/3.5=2, 1.7/2832=1 HD22 ASN 12 - HG3 GLN 83 lone 6 94 - 6 - 6036/3.5=2, 1.7/2841=1 H MET 27 - HG2 GLN 83 lone 4 73 - 5 - H MET 27 - HG3 GLN 83 lone 4 73 - 5 - Peak 2834 from cnoeabs.peaks (8.20, 2.38, 33.71 ppm; 5.16 A): 2 out of 14 assignments used, quality = 0.91: H LYS 84 + HG3 GLN 83 OK 71 100 - 71 - 7204/4.2=34, 7203/5.0=21...(7) * H LYS 84 + HG2 GLN 83 OK 71 100 - 71 - 7204/4.2=34, 7203/5.0=21...(7) H ARG 66 - HG2 GLN 83 OK 20 98 - 20 - 7185/5.0=6, 2807/4.2=3...(7) H ARG 66 - HG3 GLN 83 OK 20 98 - 20 - 7185/5.0=6, 2807/4.2=3...(7) HE22 GLN 71 - HG2 GLN 83 OK 18 83 - 21 - 6982/1.8=4, 8669/3.5=4...(8) HE22 GLN 71 - HG3 GLN 83 OK 17 83 - 20 - 8669/3.5=4, 6982=3...(7) H LEU 20 - HG2 GLN 83 lone 8 92 - 8 - 2807/4.2=2, 7185/5.0=2...(4) H LEU 20 - HG3 GLN 83 lone 8 92 - 8 - 2807/4.2=2, 7185/5.0=2...(4) H GLY 52 - HG3 GLN 83 lone 7 100 - 7 - 7185/5.0=2, 2807/4.2=1 H GLY 52 - HG2 GLN 83 lone 7 100 - 7 - 7185/5.0=2, 2807/4.2=1 H THR 30 - HG3 GLN 83 lone 7 90 - 7 - 7185/5.0=2, 2807/4.2=1 H THR 30 - HG2 GLN 83 lone 6 90 - 7 - 7185/5.0=2, 2807/4.2=1 H VAL 53 - HG3 GLN 83 lone 3 63 - 4 - H VAL 53 - HG2 GLN 83 lone 2 63 - 4 - Peak 2835 from cnoeabs.peaks (7.50, 2.38, 33.71 ppm; 3.83 A): 2 out of 8 assignments used, quality = 0.97: * H GLN 83 + HG3 GLN 83 OK 83 100 - 83 - 5.0=43, 7181/1.8=19...(12) H GLN 83 + HG2 GLN 83 OK 83 100 - 83 - 5.0=43, 7181/1.8=19...(12) H LEU 41 - HG3 GLN 83 poor 9 76 - 11 - 2799/4.2=4, 2808/3.0=1...(4) H LEU 41 - HG2 GLN 83 poor 9 76 - 11 - 2799/4.2=4, 2808/3.0=1...(4) H HIS 68 - HG3 GLN 83 lone 8 99 - 8 - 6931/3.5=2, 2799/4.2=2...(4) H HIS 68 - HG2 GLN 83 lone 8 99 - 8 - 6931/3.5=2, 2799/4.2=2...(4) H PHE 74 - HG3 GLN 83 lone 2 60 - 4 - 4.7/7010=1 H PHE 74 - HG2 GLN 83 lone 2 60 - 3 - 4.7/7010=1 Peak 2836 from cnoeabs.peaks (4.25, 2.38, 33.71 ppm; 3.54 A): 2 out of 8 assignments used, quality = 0.99: * HA GLN 83 + HG3 GLN 83 OK 89 100 - 89 - 4.2=61, 2803/1.8=18...(19) HA GLN 83 + HG2 GLN 83 OK 89 100 - 89 - 4.2=61, 2803/1.8=18...(19) HA MET 59 - HG3 GLN 83 OK 20 96 - 21 - 1898/3.0=4, 1898/3.0=4...(9) HA MET 59 - HG2 GLN 83 OK 20 96 - 21 - 1898/3.0=4, 1898/3.0=4...(9) HA LEU 41 - HG3 GLN 83 lone 8 87 - 9 - 7178/5.0=2, 2809/3.0=1...(4) HA LEU 41 - HG2 GLN 83 lone 8 87 - 9 - 7178/5.0=2, 2809/3.0=1...(4) HA ALA 15 - HG3 GLN 83 lone 2 93 - 2 - HA ALA 15 - HG2 GLN 83 lone 2 93 - 2 - Peak 2837 from cnoeabs.peaks (2.15, 2.38, 33.71 ppm; 2.75 A): 4 out of 14 assignments used, quality = 1.00: * HB2 GLN 83 + HG3 GLN 83 OK 84 100 - 84 - 3.0=77, 3.0/2803=8...(10) HB3 GLN 83 + HG3 GLN 83 OK 84 100 - 84 - 3.0=77, 3.0/2803=8...(10) HB2 GLN 83 + HG2 GLN 83 OK 84 100 - 84 - 3.0=77, 3.0/2803=8...(10) HB3 GLN 83 + HG2 GLN 83 OK 84 100 - 84 - 3.0=77, 3.0/2803=8...(10) HB3 MET 59 - HG3 GLN 83 OK 12 99 - 13 - 1917/4.2=3, 1916/3.5=2 HB3 MET 59 - HG2 GLN 83 OK 12 99 - 12 - 1917/4.2=3, 1916/3.5=2 HG2 ARG 16 - HG3 GLN 83 lone 7 98 - 7 - 3.0/8933=1 HG2 ARG 16 - HG2 GLN 83 lone 7 98 - 7 - 3.0/8933=1 HB3 LEU 17 - HG3 GLN 83 lone 5 81 - 6 - ~266=1 HB3 LEU 17 - HG2 GLN 83 lone 5 81 - 6 - ~266=1 HB3 MET 82 - HG3 GLN 83 lone 4 73 - 6 - 4.7/7181=4 HB3 MET 82 - HG2 GLN 83 lone 4 73 - 6 - 4.7/7181=4 HB2 MET 27 - HG2 GLN 83 lone 2 83 - 2 - HB2 MET 27 - HG3 GLN 83 lone 2 83 - 2 - Peak 2838 from cnoeabs.peaks (2.15, 2.38, 33.71 ppm; 2.75 A): 4 out of 14 assignments used, quality = 1.00: * HB3 GLN 83 + HG3 GLN 83 OK 84 100 - 84 - 3.0=77, 3.0/2803=8...(10) HB2 GLN 83 + HG3 GLN 83 OK 84 100 - 84 - 3.0=77, 3.0/2803=8...(10) HB3 GLN 83 + HG2 GLN 83 OK 84 100 - 84 - 3.0=77, 3.0/2803=8...(10) HB2 GLN 83 + HG2 GLN 83 OK 84 100 - 84 - 3.0=77, 3.0/2803=8...(10) HB3 MET 59 - HG3 GLN 83 OK 12 100 - 13 - 1917/4.2=3, 1916/3.5=2 HB3 MET 59 - HG2 GLN 83 OK 12 100 - 13 - 1917/4.2=3, 1916/3.5=2 HG2 ARG 16 - HG3 GLN 83 lone 7 99 - 7 - 3.0/8933=1 HG2 ARG 16 - HG2 GLN 83 lone 7 99 - 7 - 3.0/8933=1 HB3 LEU 17 - HG3 GLN 83 lone 5 78 - 6 - ~266=1 HB3 LEU 17 - HG2 GLN 83 lone 5 78 - 6 - ~266=1 HB3 MET 82 - HG3 GLN 83 lone 5 76 - 6 - 4.7/7181=4 HB3 MET 82 - HG2 GLN 83 lone 5 76 - 6 - 4.7/7181=4 HB2 MET 27 - HG2 GLN 83 lone 2 85 - 2 - HB2 MET 27 - HG3 GLN 83 lone 2 85 - 2 - Peak 2839 from cnoeabs.peaks (2.38, 2.38, 33.71 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 83 + HG3 GLN 83 OK 100 100 - 100 HG2 GLN 83 + HG2 GLN 83 OK 100 100 - 100 Reference assignment not found: HG2 GLN 83 - HG3 GLN 83 Peak 2840 from cnoeabs.peaks (2.38, 2.38, 33.71 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 83 + HG3 GLN 83 OK 100 100 - 100 HG2 GLN 83 + HG2 GLN 83 OK 100 100 - 100 Peak 2841 from cnoeabs.peaks (6.81, 2.38, 33.71 ppm; 4.99 A): 2 out of 8 assignments used, quality = 1.00: * HE21 GLN 83 + HG3 GLN 83 OK 100 100 - 100 - 3.5=100 HE21 GLN 83 + HG2 GLN 83 OK 100 100 - 100 - 3.5=100 HD21 ASN 12 - HG3 GLN 83 lone 7 100 - 7 - 6030/3.5=3, 1.7/2842=1 HD21 ASN 12 - HG2 GLN 83 lone 7 100 - 7 - 6030/3.5=3, 1.7/2833=1 HD21 ASN 28 - HG3 GLN 83 lone 3 65 - 4 - HD21 ASN 28 - HG2 GLN 83 lone 3 65 - 4 - HD2 HIS 68 - HG3 GLN 83 lone 3 100 - 3 - HD2 HIS 68 - HG2 GLN 83 lone 3 100 - 3 - Peak 2842 from cnoeabs.peaks (7.60, 2.38, 33.71 ppm; 4.37 A): 2 out of 8 assignments used, quality = 1.00: * HE22 GLN 83 + HG3 GLN 83 OK 100 100 - 100 - 3.5=100 HE22 GLN 83 + HG2 GLN 83 OK 100 100 - 100 - 3.5=100 H MET 59 - HG3 GLN 83 OK 28 97 - 29 - 6776/4.2=6, 6778/3.0=4...(11) H MET 59 - HG2 GLN 83 OK 28 97 - 29 - 6776/4.2=6, 6778/3.0=4...(11) HD22 ASN 12 - HG3 GLN 83 lone 6 95 - 6 - 6036/3.5=2, 1.7/2841=1 HD22 ASN 12 - HG2 GLN 83 lone 6 94 - 6 - 6036/3.5=2, 1.7/2832=1 H MET 27 - HG2 GLN 83 lone 4 73 - 5 - H MET 27 - HG3 GLN 83 lone 4 73 - 5 - Peak 2843 from cnoeabs.peaks (8.20, 2.38, 33.71 ppm; 5.16 A): 2 out of 14 assignments used, quality = 0.91: * H LYS 84 + HG3 GLN 83 OK 71 100 - 71 - 7204/4.2=34, 7203/5.0=21...(7) H LYS 84 + HG2 GLN 83 OK 71 100 - 71 - 7204/4.2=34, 7203/5.0=21...(7) H ARG 66 - HG3 GLN 83 OK 20 98 - 20 - 7185/5.0=6, 2807/4.2=3...(7) H ARG 66 - HG2 GLN 83 OK 20 98 - 20 - 7185/5.0=6, 2807/4.2=3...(7) HE22 GLN 71 - HG2 GLN 83 OK 18 83 - 21 - 6982/1.8=4, 8669/3.5=4...(8) HE22 GLN 71 - HG3 GLN 83 OK 18 83 - 21 - 8669/3.5=4, 6982=3...(7) H LEU 20 - HG2 GLN 83 lone 8 92 - 8 - 2807/4.2=2, 7185/5.0=2...(4) H LEU 20 - HG3 GLN 83 lone 8 92 - 8 - 2807/4.2=2, 7185/5.0=2...(4) H GLY 52 - HG3 GLN 83 lone 7 100 - 7 - 7185/5.0=2, 2807/4.2=1 H GLY 52 - HG2 GLN 83 lone 7 100 - 7 - 7185/5.0=2, 2807/4.2=1 H THR 30 - HG3 GLN 83 lone 7 90 - 7 - 7185/5.0=2, 2807/4.2=1 H THR 30 - HG2 GLN 83 lone 6 90 - 7 - 7185/5.0=2, 2807/4.2=1 H VAL 53 - HG3 GLN 83 lone 3 63 - 4 - H VAL 53 - HG2 GLN 83 lone 2 63 - 4 - Peak 2844 from cnoeabs.peaks (8.20, 4.35, 55.92 ppm; 3.80 A): 1 out of 14 assignments used, quality = 1.00: * H LYS 84 + HA LYS 84 OK 100 100 - 100 - 3.0=100 H ARG 66 - HA LYS 84 OK 31 98 - 32 - 6902/3.0=5, 6901/3.0=4...(13) H ARG 66 - HA GLU 64 OK 17 37 - 48 - 6892/3.6=21, 8508/3.0=13...(10) H LYS 84 - HA GLU 64 OK 12 40 - 31 - 7211=6, 8508/3.0=5...(11) H LEU 20 - HA LYS 84 OK 12 92 - 13 - 6157=2, 4.6/6142=2, 4.6/6175=2 H THR 30 - HA LYS 84 poor 9 90 - 10 - 4.6/2854=1, 2866/3.0=1 HE22 GLN 71 - HA LYS 84 poor 9 83 - 11 - 2855/3.0=1, 2866/3.0=1...(4) H GLY 52 - HA LYS 84 lone 6 100 - 6 - H LEU 20 - HA GLU 64 poor 5 32 - 15 - 8508/3.0=3, 6890/3.6=3...(5) H THR 30 - HA GLU 64 poor 4 32 - 12 - 6890/3.6=2, 4.0/8652=1...(5) H GLY 52 - HA GLU 64 lone 3 40 - 8 - 8508/3.0=2, 6890/3.6=2 H VAL 53 - HA LYS 84 lone 3 63 - 4 - HE22 GLN 71 - HA GLU 64 lone 1 28 - 2 - H VAL 53 - HA GLU 64 lone 0 19 - 2 - Peak 2845 from cnoeabs.peaks (4.35, 4.35, 55.92 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HA LYS 84 + HA LYS 84 OK 100 100 - 100 HA GLU 64 - HA GLU 64 OK 20 20 - 100 Peak 2846 from cnoeabs.peaks (1.77, 4.35, 55.92 ppm; 3.83 A): 2 out of 20 assignments used, quality = 1.00: * HB2 LYS 84 + HA LYS 84 OK 100 100 - 100 - 3.0=100 HB2 ARG 66 + HA LYS 84 OK 46 92 - 50 - 2856=6, 1.8/2847=6...(25) HB3 LYS 21 - HA LYS 84 OK 23 81 - 28 - 1.8/442=4, 454=4...(11) HG2 PRO 11 - HA LYS 84 OK 22 98 - 23 - 2.3/2847=2, 7212/3.0=2...(9) HB3 GLU 49 - HA LYS 84 OK 13 99 - 13 - 7212/3.0=2, ~1593=1...(5) HB2 ARG 31 - HA LYS 84 OK 12 95 - 13 - 4.0/2854=2, 7212/3.0=1 HB3 ARG 31 - HA LYS 84 OK 12 95 - 13 - 4.0/2854=2, 7212/3.0=1 HB2 ARG 66 - HA GLU 64 OK 11 32 - 33 - ~8505=4, ~8548=4...(14) HB2 LYS 84 - HA GLU 64 poor 9 40 - 23 - 2856=3, 1.8/2867=3...(10) HG3 ARG 25 - HA LYS 84 lone 5 73 - 6 - 4.8/6261=1 HB3 LYS 21 - HA GLU 64 poor 5 27 - 18 - 1.8/442=3, 454=2...(10) HG2 ARG 25 - HA LYS 84 lone 4 65 - 6 - 4.8/6261=1 QE MET 76 - HA LYS 84 lone 4 95 - 4 - HB2 ARG 31 - HA GLU 64 poor 3 34 - 10 - ~6867=2, ~6861=2, ~6858=1 HB3 ARG 31 - HA GLU 64 poor 3 34 - 10 - ~6867=2, ~6861=2, ~6858=1 HB3 GLU 49 - HA GLU 64 lone 2 38 - 5 - QE MET 76 - HA GLU 64 lone 2 34 - 5 - HG2 PRO 11 - HA GLU 64 lone 2 37 - 4 - HG3 ARG 25 - HA GLU 64 lone 1 24 - 2 - HG2 ARG 25 - HA GLU 64 lone 0 20 - 2 - Peak 2847 from cnoeabs.peaks (1.87, 4.35, 55.92 ppm; 3.47 A): 1 out of 24 assignments used, quality = 1.00: * HB3 LYS 84 + HA LYS 84 OK 100 100 - 100 - 3.0=100 HB3 ARG 66 - HA LYS 84 OK 43 99 - 44 - 2867=6, 1.8/2846=5...(21) HB3 GLU 64 - HA GLU 64 OK 31 31 - 100 - 3.0=100 HB3 GLU 64 - HA LYS 84 OK 24 89 - 27 - 8507/3.0=3, ~8506=3...(12) HB3 PRO 11 - HA LYS 84 OK 16 89 - 18 - 2.3/2846=2, 52/3.0=2...(4) HB3 ARG 66 - HA GLU 64 OK 13 38 - 33 - 6872/3.0=3, 2113/3.0=3...(17) HB3 GLU 72 - HA GLU 64 poor 9 39 - 24 - 2419/3.0=6, ~2412=3...(12) HB3 LYS 84 - HA GLU 64 poor 8 40 - 21 - 2867=3, 6872/3.0=2...(7) HB2 LEU 29 - HA LYS 84 poor 8 71 - 11 - 3.1/7623=2, 3.1/7625=1 HG LEU 29 - HA LYS 84 poor 7 65 - 11 - 2.1/7623=2, 2.1/7625=2 HB2 GLN 71 - HA LYS 84 lone 6 99 - 6 - HB3 GLU 72 - HA LYS 84 lone 6 100 - 6 - HB2 LEU 29 - HA GLU 64 poor 4 22 - 17 - 3.1/7625=2, 3.1/7623=2...(5) HG LEU 29 - HA GLU 64 poor 3 20 - 16 - 2.1/7625=3, 2.1/7623=2...(5) HB2 MET 59 - HA LYS 84 lone 3 63 - 5 - HB ILE 33 - HA LYS 84 lone 3 63 - 4 - HB VAL 67 - HA LYS 84 lone 2 68 - 3 - HB2 HIS 4 - HA LYS 84 lone 1 100 - 1 - HB2 GLN 71 - HA GLU 64 lone 1 38 - 3 - HB3 PRO 11 - HA GLU 64 lone 1 31 - 3 - HB2 HIS 4 - HA GLU 64 lone 1 39 - 2 - HB2 MET 59 - HA GLU 64 lone 1 19 - 3 - HB ILE 33 - HA GLU 64 lone 0 19 - 2 - HB VAL 67 - HA GLU 64 lone 0 21 - 1 - Peak 2848 from cnoeabs.peaks (1.43, 4.35, 55.92 ppm; 3.93 A): 2 out of 16 assignments used, quality = 1.00: * HG2 LYS 84 + HA LYS 84 OK 99 100 - 99 - 4.0=98, 7214/3.0=10...(26) HG3 LYS 84 + HA LYS 84 OK 99 100 - 99 - 4.0=98, 7214/3.0=10...(26) HG2 LYS 26 - HA LYS 84 OK 30 68 - 44 - 3.0/2851=4, 3.0/2851=4...(24) HG3 LYS 26 - HA LYS 84 OK 30 68 - 44 - 3.0/2851=4, 3.0/2851=4...(24) HG LEU 35 - HA LYS 84 poor 10 95 - 10 - 2.1/7801=3, ~7786=1...(5) HG3 LYS 80 - HA LYS 84 poor 10 85 - 11 - 2859/3.0=1, ~8998=1...(7) HB3 ARG 16 - HA LYS 84 poor 9 78 - 11 - 7215/3.0=2, 212/6.6=1...(4) HG2 LYS 84 - HA GLU 64 poor 7 40 - 17 - 2.9/2867=2, 4.9/7211=2...(6) HG3 LYS 84 - HA GLU 64 poor 7 40 - 17 - 2.9/2867=2, 4.9/7211=2...(6) QB ALA 39 - HA LYS 84 lone 5 99 - 5 - 7214/3.0=2 HG3 LYS 80 - HA GLU 64 lone 2 29 - 7 - ~8497=2, ~6867=1, ~8496=1 QB ALA 39 - HA GLU 64 lone 1 37 - 3 - HG3 LYS 26 - HA GLU 64 lone 1 21 - 6 - ~8497=1 HG2 LYS 26 - HA GLU 64 lone 1 21 - 6 - ~8497=1 HG LEU 35 - HA GLU 64 lone 1 34 - 3 - HB3 ARG 16 - HA GLU 64 lone 0 26 - 2 - Peak 2849 from cnoeabs.peaks (1.43, 4.35, 55.92 ppm; 3.93 A): 2 out of 16 assignments used, quality = 1.00: HG2 LYS 84 + HA LYS 84 OK 99 100 - 99 - 4.0=98, 7214/3.0=10...(26) * HG3 LYS 84 + HA LYS 84 OK 99 100 - 99 - 4.0=98, 7214/3.0=10...(26) HG2 LYS 26 - HA LYS 84 OK 30 68 - 44 - 3.0/2851=4, 3.0/2851=4...(24) HG3 LYS 26 - HA LYS 84 OK 30 68 - 44 - 3.0/2851=4, 3.0/2851=4...(24) HG LEU 35 - HA LYS 84 poor 10 95 - 10 - 2.1/7801=3, ~7786=1...(5) HG3 LYS 80 - HA LYS 84 poor 10 85 - 11 - 2859/3.0=1, ~8998=1...(7) HB3 ARG 16 - HA LYS 84 poor 9 78 - 11 - 7215/3.0=2, 212/6.6=1...(4) HG2 LYS 84 - HA GLU 64 poor 7 40 - 17 - 2.9/2867=2, 4.9/7211=2...(6) HG3 LYS 84 - HA GLU 64 poor 7 40 - 17 - 2.9/2867=2, 4.9/7211=2...(6) QB ALA 39 - HA LYS 84 lone 5 99 - 5 - 7214/3.0=2 HG3 LYS 80 - HA GLU 64 lone 2 29 - 7 - ~8497=2, ~6867=1, ~8496=1 QB ALA 39 - HA GLU 64 lone 1 37 - 3 - HG3 LYS 26 - HA GLU 64 lone 1 21 - 6 - ~8497=1 HG2 LYS 26 - HA GLU 64 lone 1 21 - 6 - ~8497=1 HG LEU 35 - HA GLU 64 lone 1 34 - 3 - HB3 ARG 16 - HA GLU 64 lone 0 26 - 2 - Peak 2850 from cnoeabs.peaks (1.66, 4.35, 55.92 ppm; 4.32 A): 4 out of 20 assignments used, quality = 1.00: * HD2 LYS 84 + HA LYS 84 OK 86 100 - 86 - 5.4=51, 3.0/2849=11...(24) HD3 LYS 84 + HA LYS 84 OK 86 100 - 86 - 5.4=51, 3.0/2849=11...(24) HD3 LYS 26 + HA LYS 84 OK 52 100 - 53 - 2862/3.0=5, 2900=5...(27) HD2 LYS 26 + HA LYS 84 OK 52 100 - 53 - 2900=5, 2862/3.0=5...(27) QB ALA 77 - HA LYS 84 OK 31 100 - 31 - 8821/3.6=23, ~8829=2...(4) HB2 LYS 26 - HA LYS 84 OK 23 71 - 32 - 2.9/2848=3, 2.9/2848=3...(17) HB3 LYS 37 - HA LYS 84 lone 7 100 - 7 - HB2 LYS 37 - HA LYS 84 lone 7 100 - 7 - HG12 ILE 22 - HA LYS 84 lone 7 100 - 7 - 4.6/6197=2 HD2 LYS 84 - HA GLU 64 poor 5 40 - 13 - 3.7/2867=2, 5.7/7211=2...(4) HD3 LYS 84 - HA GLU 64 poor 5 40 - 13 - 3.7/2867=2, 5.7/7211=2...(4) HB2 LYS 51 - HA LYS 84 lone 4 63 - 6 - HD3 LYS 26 - HA GLU 64 lone 2 39 - 6 - ~8497=1 HD2 LYS 26 - HA GLU 64 lone 2 39 - 6 - ~8497=1 HB2 LYS 26 - HA GLU 64 lone 2 22 - 8 - 4.3/6305=3, ~8497=1, 6867/3.0=1 QB ALA 77 - HA GLU 64 lone 2 39 - 4 - HG12 ILE 22 - HA GLU 64 lone 1 39 - 3 - 4.6/6197=1 HB3 LYS 37 - HA GLU 64 lone 1 40 - 2 - HB2 LYS 37 - HA GLU 64 lone 1 39 - 2 - HB2 LYS 51 - HA GLU 64 lone 0 19 - 2 - Peak 2851 from cnoeabs.peaks (1.66, 4.35, 55.92 ppm; 4.32 A): 4 out of 20 assignments used, quality = 1.00: * HD3 LYS 84 + HA LYS 84 OK 86 100 - 86 - 5.4=51, 3.0/2849=11...(24) HD2 LYS 84 + HA LYS 84 OK 86 100 - 86 - 5.4=51, 3.0/2849=11...(24) HD3 LYS 26 + HA LYS 84 OK 52 100 - 53 - 2862/3.0=5, 2911=5...(27) HD2 LYS 26 + HA LYS 84 OK 52 100 - 53 - 2900=5, 2862/3.0=5...(27) QB ALA 77 - HA LYS 84 OK 31 100 - 31 - 8821/3.6=23, ~8829=2...(4) HB2 LYS 26 - HA LYS 84 OK 22 68 - 32 - 2.9/2848=3, 2.9/2848=3...(17) HB3 LYS 37 - HA LYS 84 lone 7 100 - 7 - HB2 LYS 37 - HA LYS 84 lone 7 100 - 7 - HG12 ILE 22 - HA LYS 84 lone 7 100 - 7 - 4.6/6197=2 HD3 LYS 84 - HA GLU 64 poor 5 40 - 13 - 3.7/2867=2, 5.7/7211=2...(4) HD2 LYS 84 - HA GLU 64 poor 5 40 - 13 - 3.7/2867=2, 5.7/7211=2...(4) HB2 LYS 51 - HA LYS 84 lone 4 65 - 6 - HD3 LYS 26 - HA GLU 64 lone 2 39 - 6 - ~8497=1 HD2 LYS 26 - HA GLU 64 lone 2 39 - 6 - ~8497=1 HB2 LYS 26 - HA GLU 64 lone 2 21 - 8 - 4.3/6305=3, ~8497=1 QB ALA 77 - HA GLU 64 lone 2 39 - 4 - HG12 ILE 22 - HA GLU 64 lone 1 39 - 3 - 4.6/6197=1 HB3 LYS 37 - HA GLU 64 lone 1 39 - 2 - HB2 LYS 37 - HA GLU 64 lone 1 39 - 2 - HB2 LYS 51 - HA GLU 64 lone 0 20 - 2 - Peak 2854 from cnoeabs.peaks (8.45, 4.35, 55.92 ppm; 3.44 A): 1 out of 8 assignments used, quality = 0.94: * H ASP 85 + HA LYS 84 OK 94 100 - 94 - 3.6=89, 7220/3.0=13...(9) H ARG 31 - HA LYS 84 poor 8 76 - 11 - 7220/3.0=2, 2865/3.0=1 H GLU 56 - HA LYS 84 lone 6 68 - 9 - 7223=2, 7220/3.0=2 H ARG 63 - HA GLU 64 poor 6 21 - 26 - 6856/3.0=11, 8486/3.6=9...(5) H ARG 63 - HA LYS 84 lone 5 68 - 7 - 7220/3.0=2 H ASP 85 - HA GLU 64 lone 4 40 - 10 - 7223=2, 4.6/7211=2...(6) H GLU 56 - HA GLU 64 poor 3 21 - 14 - 6862/3.0=4, 8510/3.6=2...(6) H ARG 31 - HA GLU 64 poor 3 25 - 12 - 6862/3.0=4, 8510/3.6=3...(4) Peak 2855 from cnoeabs.peaks (8.20, 1.77, 32.96 ppm; 3.80 A): 2 out of 14 assignments used, quality = 0.96: * H LYS 84 + HB2 LYS 84 OK 91 100 - 91 - 4.0=83, 7220/4.6=12...(9) H ARG 66 + HB2 ARG 66 OK 52 56 - 94 - 4.0=85, 6907/4.6=18...(11) H ARG 66 - HB2 LYS 84 OK 36 98 - 37 - 6902/1.8=6, 6901=6...(12) H LYS 84 - HB2 ARG 66 OK 24 59 - 41 - 7212=10, 7213/1.8=6...(14) HE22 GLN 71 - HB2 LYS 84 OK 11 83 - 14 - 8689/3.7=2, 8689/3.7=2...(6) H THR 30 - HB2 LYS 84 lone 9 90 - 9 - 2866/1.8=1, 2844/3.0=1 H LEU 20 - HB2 LYS 84 lone 8 92 - 9 - 6157/3.0=2 H LEU 20 - HB2 ARG 66 poor 7 49 - 14 - 2202/3.0=2, 6909/4.6=2...(5) H GLY 52 - HB2 LYS 84 lone 7 100 - 6 - H THR 30 - HB2 ARG 66 poor 6 48 - 12 - 6355/1.8=2, 4.6/6370=2...(6) H GLY 52 - HB2 ARG 66 lone 6 59 - 9 - 6667/3.0=2, 6667/3.0=2...(5) H VAL 53 - HB2 LYS 84 lone 3 63 - 5 - HE22 GLN 71 - HB2 ARG 66 lone 2 42 - 4 - H VAL 53 - HB2 ARG 66 lone 1 30 - 2 - Peak 2856 from cnoeabs.peaks (4.35, 1.77, 32.96 ppm; 3.94 A): 1 out of 14 assignments used, quality = 1.00: * HA LYS 84 + HB2 LYS 84 OK 100 100 - 100 - 3.0=100 HA LYS 84 - HB2 ARG 66 OK 31 59 - 53 - 2846=8, 3.0/7212=6...(25) HA ASP 18 - HB2 LYS 84 OK 18 97 - 19 - 311=4, 7352/4.0=3...(5) HA GLU 64 - HB2 LYS 84 OK 15 65 - 23 - 2867/1.8=3, 7211/4.0=3...(10) HB3 SER 46 - HB2 LYS 84 OK 14 100 - 14 - 7223/4.6=3, 2867/1.8=2...(6) HA GLU 64 - HB2 ARG 66 OK 10 32 - 33 - ~8505=4, ~8548=4...(14) HA ASP 18 - HB2 ARG 66 poor 9 55 - 16 - 311=4, 7352/4.0=3...(5) HA VAL 69 - HB2 LYS 84 lone 7 85 - 8 - 7211/4.0=1, 2867/1.8=1 HB2 SER 24 - HB2 LYS 84 lone 7 100 - 7 - HA MET 27 - HB2 LYS 84 lone 5 63 - 8 - HB2 SER 24 - HB2 ARG 66 lone 2 59 - 3 - HA VAL 69 - HB2 ARG 66 lone 2 44 - 4 - HB3 SER 46 - HB2 ARG 66 lone 2 59 - 3 - HA MET 27 - HB2 ARG 66 lone 1 30 - 3 - Peak 2857 from cnoeabs.peaks (1.77, 1.77, 32.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 84 + HB2 LYS 84 OK 100 100 - 100 HB2 ARG 66 + HB2 ARG 66 OK 49 49 - 100 Peak 2858 from cnoeabs.peaks (1.87, 1.77, 32.96 ppm; 2.40 A): 2 out of 24 assignments used, quality = 1.00: * HB3 LYS 84 + HB2 LYS 84 OK 100 100 - 100 - 1.8=100 HB3 ARG 66 + HB2 ARG 66 OK 58 58 - 100 - 1.8=100 HB3 ARG 66 - HB2 LYS 84 OK 22 99 - 22 - 2222=3, 2847/3.0=2...(8) HB3 LYS 84 - HB2 ARG 66 OK 14 59 - 24 - 2868=4, 2205/3.0=2...(8) HB3 GLU 64 - HB2 ARG 66 OK 10 47 - 23 - 8997/5.0=3, 8505/3.0=3...(10) HB3 PRO 11 - HB2 LYS 84 poor 10 89 - 11 - 2.3/68=1, 52=1 HB3 GLU 64 - HB2 LYS 84 lone 7 89 - 8 - 2847/3.0=1 HB3 PRO 11 - HB2 ARG 66 poor 6 47 - 13 - 2.3/68=1, 52=1 HB VAL 67 - HB2 ARG 66 poor 4 33 - 11 - 4.0/6911=3, ~8571=2...(6) HB2 GLN 71 - HB2 LYS 84 lone 3 99 - 2 - HB3 GLU 72 - HB2 LYS 84 lone 2 100 - 2 - HB3 GLU 72 - HB2 ARG 66 lone 2 59 - 3 - HB2 LEU 29 - HB2 LYS 84 lone 2 71 - 3 - HG LEU 29 - HB2 LYS 84 lone 2 65 - 3 - HB2 GLN 71 - HB2 ARG 66 lone 1 57 - 2 - HB VAL 67 - HB2 LYS 84 lone 1 68 - 2 - HB ILE 33 - HB2 LYS 84 lone 1 63 - 2 - HB2 LEU 29 - HB2 ARG 66 lone 1 35 - 3 - HB2 MET 59 - HB2 LYS 84 lone 1 63 - 1 - HG LEU 29 - HB2 ARG 66 lone 1 32 - 2 - HB2 HIS 4 - HB2 ARG 66 lone 1 59 - 1 - HB2 HIS 4 - HB2 LYS 84 lone 0 100 - 0 - HB ILE 33 - HB2 ARG 66 lone 0 30 - 1 - HB2 MET 59 - HB2 ARG 66 lone 0 30 - 1 - Peak 2859 from cnoeabs.peaks (1.43, 1.77, 32.96 ppm; 3.54 A): 2 out of 16 assignments used, quality = 1.00: * HG2 LYS 84 + HB2 LYS 84 OK 100 100 - 100 - 2.9=100 HG3 LYS 84 + HB2 LYS 84 OK 100 100 - 100 - 2.9=100 HG3 LYS 26 - HB2 LYS 84 OK 32 68 - 47 - 3.0/2862=3, 3.0/2862=3...(22) HG2 LYS 26 - HB2 LYS 84 OK 32 68 - 47 - 3.0/2862=3, 3.0/2862=3...(22) HG3 LYS 84 - HB2 ARG 66 OK 23 59 - 40 - 2.9/2868=3, 4.0/2846=3...(19) HG2 LYS 84 - HB2 ARG 66 OK 23 59 - 40 - 2.9/2868=3, 4.0/2846=3...(19) HG3 LYS 80 - HB2 LYS 84 OK 16 85 - 19 - ~8998=2, 2871/1.8=1...(6) HG LEU 35 - HB2 LYS 84 OK 12 95 - 12 - 2.1/7786=2, ~1111=1...(7) HB3 ARG 16 - HB2 LYS 84 poor 10 78 - 12 - 212/4.8=1, 212/4.8=1, 7215/4.0=1 QB ALA 39 - HB2 LYS 84 lone 5 99 - 5 - HG3 LYS 26 - HB2 ARG 66 poor 4 33 - 12 - ~8998=2 HG2 LYS 26 - HB2 ARG 66 poor 4 33 - 12 - ~8998=2 HG LEU 35 - HB2 ARG 66 lone 3 52 - 7 - 8561/4.6=2, 2.1/7786=2 HG3 LYS 80 - HB2 ARG 66 lone 2 44 - 5 - ~8998=1 QB ALA 39 - HB2 ARG 66 lone 2 56 - 3 - HB3 ARG 16 - HB2 ARG 66 lone 1 39 - 2 - Peak 2860 from cnoeabs.peaks (1.43, 1.77, 32.96 ppm; 3.54 A): 2 out of 16 assignments used, quality = 1.00: HG2 LYS 84 + HB2 LYS 84 OK 100 100 - 100 - 2.9=100 * HG3 LYS 84 + HB2 LYS 84 OK 100 100 - 100 - 2.9=100 HG3 LYS 26 - HB2 LYS 84 OK 32 68 - 47 - 3.0/2862=3, 3.0/2862=3...(22) HG2 LYS 26 - HB2 LYS 84 OK 32 68 - 47 - 3.0/2862=3, 3.0/2862=3...(22) HG3 LYS 84 - HB2 ARG 66 OK 23 59 - 40 - 2.9/2868=3, 4.0/2846=3...(19) HG2 LYS 84 - HB2 ARG 66 OK 23 59 - 40 - 2.9/2868=3, 4.0/2846=3...(19) HG3 LYS 80 - HB2 LYS 84 OK 16 85 - 19 - ~8998=2, 2871/1.8=1...(6) HG LEU 35 - HB2 LYS 84 OK 12 95 - 12 - 2.1/7786=2, ~1111=1...(7) HB3 ARG 16 - HB2 LYS 84 poor 10 78 - 12 - 212/4.8=1, 212/4.8=1, 7215/4.0=1 QB ALA 39 - HB2 LYS 84 lone 5 99 - 5 - HG3 LYS 26 - HB2 ARG 66 poor 4 33 - 12 - ~8998=2 HG2 LYS 26 - HB2 ARG 66 poor 4 33 - 12 - ~8998=2 HG LEU 35 - HB2 ARG 66 lone 3 52 - 7 - 8561/4.6=2, 2.1/7786=2 HG3 LYS 80 - HB2 ARG 66 lone 2 44 - 5 - ~8998=1 QB ALA 39 - HB2 ARG 66 lone 2 56 - 3 - HB3 ARG 16 - HB2 ARG 66 lone 1 39 - 2 - Peak 2861 from cnoeabs.peaks (1.66, 1.77, 32.96 ppm; 3.50 A): 4 out of 20 assignments used, quality = 1.00: * HD2 LYS 84 + HB2 LYS 84 OK 93 100 - 93 - 3.7=82, 2873/1.8=9...(28) HD3 LYS 84 + HB2 LYS 84 OK 93 100 - 93 - 3.7=82, 2873/1.8=9...(28) HD3 LYS 26 + HB2 LYS 84 OK 49 100 - 50 - 2873/1.8=5, 2901=4...(21) HD2 LYS 26 + HB2 LYS 84 OK 49 100 - 50 - 2873/1.8=5, 2901=4...(21) HB2 LYS 26 - HB2 LYS 84 OK 22 71 - 31 - 2.9/2860=2, 2.9/2860=2...(15) QB ALA 77 - HB2 LYS 84 OK 21 100 - 21 - 8821/4.6=12, ~8829=2...(5) HD2 LYS 84 - HB2 ARG 66 OK 13 59 - 22 - 3.7/2868=2, 5.7/7212=2...(12) HD3 LYS 84 - HB2 ARG 66 OK 13 59 - 22 - 3.7/2868=2, 5.7/7212=2...(12) HD3 LYS 26 - HB2 ARG 66 poor 6 59 - 10 - ~8998=1 HD2 LYS 26 - HB2 ARG 66 poor 6 59 - 10 - ~8998=1 HB3 LYS 37 - HB2 LYS 84 lone 6 100 - 6 - HB2 LYS 37 - HB2 LYS 84 lone 6 100 - 6 - HG12 ILE 22 - HB2 LYS 84 lone 4 100 - 4 - QB ALA 77 - HB2 ARG 66 lone 3 59 - 5 - HB2 LYS 26 - HB2 ARG 66 lone 2 35 - 6 - ~8998=1 HB2 LYS 51 - HB2 LYS 84 lone 2 63 - 3 - HB3 LYS 37 - HB2 ARG 66 lone 1 59 - 2 - HB2 LYS 51 - HB2 ARG 66 lone 1 30 - 4 - HB2 LYS 37 - HB2 ARG 66 lone 1 59 - 2 - HG12 ILE 22 - HB2 ARG 66 lone 1 59 - 2 - Peak 2862 from cnoeabs.peaks (1.66, 1.77, 32.96 ppm; 3.50 A): 4 out of 20 assignments used, quality = 1.00: * HD3 LYS 84 + HB2 LYS 84 OK 93 100 - 93 - 3.7=82, 2873/1.8=9...(28) HD2 LYS 84 + HB2 LYS 84 OK 93 100 - 93 - 3.7=82, 2873/1.8=9...(28) HD3 LYS 26 + HB2 LYS 84 OK 49 100 - 50 - 2873/1.8=5, 2901=4...(21) HD2 LYS 26 + HB2 LYS 84 OK 49 100 - 50 - 2873/1.8=5, 2901=4...(21) QB ALA 77 - HB2 LYS 84 OK 21 100 - 21 - 8821/4.6=12, ~8829=2...(5) HB2 LYS 26 - HB2 LYS 84 OK 21 68 - 31 - 2.9/2860=2, 2.9/2859=2...(15) HD3 LYS 84 - HB2 ARG 66 OK 13 59 - 22 - 3.7/2868=2, 5.7/7212=2...(12) HD2 LYS 84 - HB2 ARG 66 OK 13 59 - 22 - 3.7/2868=2, 5.7/7212=2...(12) HD3 LYS 26 - HB2 ARG 66 poor 6 59 - 10 - ~8998=1 HD2 LYS 26 - HB2 ARG 66 poor 6 58 - 10 - ~8998=1 HB3 LYS 37 - HB2 LYS 84 lone 6 100 - 6 - HB2 LYS 37 - HB2 LYS 84 lone 6 100 - 6 - HG12 ILE 22 - HB2 LYS 84 lone 4 100 - 4 - QB ALA 77 - HB2 ARG 66 lone 3 58 - 5 - HB2 LYS 26 - HB2 ARG 66 lone 2 33 - 6 - ~8998=1 HB2 LYS 51 - HB2 LYS 84 lone 2 65 - 3 - HB2 LYS 51 - HB2 ARG 66 lone 1 32 - 5 - HB3 LYS 37 - HB2 ARG 66 lone 1 59 - 2 - HB2 LYS 37 - HB2 ARG 66 lone 1 58 - 2 - HG12 ILE 22 - HB2 ARG 66 lone 1 59 - 2 - Peak 2865 from cnoeabs.peaks (8.45, 1.77, 32.96 ppm; 5.26 A): 1 out of 8 assignments used, quality = 1.00: * H ASP 85 + HB2 LYS 84 OK 100 100 - 100 - 4.6=100 H ARG 31 - HB2 LYS 84 OK 17 76 - 22 - 2876/1.8=4, 7220/4.0=4...(7) H ASP 85 - HB2 ARG 66 OK 17 59 - 29 - 4.6/7212=7, 3.6/2846=7...(6) H ARG 31 - HB2 ARG 66 OK 14 38 - 36 - 4.6/954=3, 6365/4.0=3...(15) H GLU 56 - HB2 LYS 84 OK 13 68 - 19 - 7220/4.0=3, 2876/1.8=3...(8) H ARG 63 - HB2 LYS 84 OK 11 68 - 16 - 7220/4.0=3, 2876/1.8=3...(5) H ARG 63 - HB2 ARG 66 poor 6 33 - 18 - ~8545=2, 6846/3.0=2...(6) H GLU 56 - HB2 ARG 66 lone 3 33 - 9 - 6740/5.0=2, 7222/4.0=1 Peak 2866 from cnoeabs.peaks (8.20, 1.87, 32.96 ppm; 3.94 A): 2 out of 14 assignments used, quality = 0.99: * H LYS 84 + HB3 LYS 84 OK 97 100 - 97 - 4.0=93, 7212/1.8=20...(10) H ARG 66 + HB3 ARG 66 OK 63 65 - 98 - 4.0=95, 6907/4.6=20...(12) H ARG 66 - HB3 LYS 84 OK 41 98 - 42 - 6902=8, 3.0/2205=6...(16) H LYS 84 - HB3 ARG 66 OK 29 69 - 43 - 7213=8, 7212/1.8=8...(14) HE22 GLN 71 - HB3 LYS 84 OK 13 83 - 15 - 8689/3.7=2, 8689/3.7=2...(6) H THR 30 - HB3 LYS 84 OK 11 90 - 12 - 2844/3.0=1, 4.6/2876=1...(4) H THR 30 - HB3 ARG 66 poor 9 56 - 16 - 6355=2, ~8544=2...(7) H LEU 20 - HB3 ARG 66 poor 8 58 - 15 - 6909/4.6=2, 2211/1.8=2...(5) H LEU 20 - HB3 LYS 84 lone 8 92 - 9 - 6157/3.0=2, 2855/1.8=1...(4) H GLY 52 - HB3 ARG 66 lone 7 69 - 9 - 6667/3.0=2, 6667/3.0=2...(5) H GLY 52 - HB3 LYS 84 lone 7 100 - 6 - 2855/1.8=1 H VAL 53 - HB3 LYS 84 lone 3 63 - 5 - HE22 GLN 71 - HB3 ARG 66 lone 3 50 - 5 - H VAL 53 - HB3 ARG 66 lone 1 36 - 2 - Peak 2867 from cnoeabs.peaks (4.35, 1.87, 32.96 ppm; 3.71 A): 1 out of 14 assignments used, quality = 1.00: * HA LYS 84 + HB3 LYS 84 OK 100 100 - 100 - 3.0=100 HA LYS 84 - HB3 ARG 66 OK 33 69 - 49 - 2847=7, 2846/1.8=6...(24) HA GLU 64 - HB3 LYS 84 OK 16 65 - 24 - 3.0/6872=2, 7211/4.0=2...(11) HA GLU 64 - HB3 ARG 66 OK 14 38 - 38 - 3.0/2113=4, 3.0/6872=4...(17) HA ASP 18 - HB3 LYS 84 OK 13 97 - 14 - 311/1.8=3, 7352/4.0=3 HB3 SER 46 - HB3 LYS 84 OK 10 100 - 10 - 7223/4.6=3, 2856/1.8=2...(5) HA ASP 18 - HB3 ARG 66 poor 8 64 - 12 - 311/1.8=3, 7352/4.0=3...(4) HA VAL 69 - HB3 LYS 84 lone 6 85 - 7 - 2856/1.8=1, 7211/4.0=1 HB2 SER 24 - HB3 LYS 84 lone 5 100 - 5 - 2856/1.8=1 HA MET 27 - HB3 LYS 84 lone 5 63 - 7 - HA VAL 69 - HB3 ARG 66 lone 2 52 - 3 - HB2 SER 24 - HB3 ARG 66 lone 1 69 - 2 - HB3 SER 46 - HB3 ARG 66 lone 1 68 - 1 - HA MET 27 - HB3 ARG 66 lone 1 36 - 3 - Peak 2868 from cnoeabs.peaks (1.77, 1.87, 32.96 ppm; 2.40 A): 2 out of 20 assignments used, quality = 1.00: * HB2 LYS 84 + HB3 LYS 84 OK 100 100 - 100 - 1.8=100 HB2 ARG 66 + HB3 ARG 66 OK 58 58 - 100 - 1.8=100 HB2 ARG 66 - HB3 LYS 84 OK 22 92 - 24 - 2214=4, 3.0/2205=2...(9) HB2 LYS 84 - HB3 ARG 66 OK 16 69 - 23 - 2858=4, 3.0/2847=2...(8) HG2 PRO 11 - HB3 LYS 84 OK 11 98 - 11 - HB2 ARG 31 - HB3 ARG 66 poor 9 60 - 16 - 2258/3.7=1 HB3 ARG 31 - HB3 ARG 66 poor 9 60 - 16 - 2258/3.7=1 HG2 PRO 11 - HB3 ARG 66 poor 8 65 - 12 - HB3 GLU 49 - HB3 LYS 84 lone 5 99 - 5 - HB3 LYS 21 - HB3 LYS 84 lone 5 81 - 6 - HB3 ARG 31 - HB3 LYS 84 lone 4 95 - 5 - HB2 ARG 31 - HB3 LYS 84 lone 4 95 - 5 - HB3 LYS 21 - HB3 ARG 66 lone 4 48 - 9 - HG3 ARG 25 - HB3 LYS 84 lone 2 73 - 2 - HB3 GLU 49 - HB3 ARG 66 lone 2 66 - 3 - HG2 ARG 25 - HB3 LYS 84 lone 2 65 - 2 - QE MET 76 - HB3 ARG 66 lone 1 60 - 2 - QE MET 76 - HB3 LYS 84 lone 1 95 - 1 - HG3 ARG 25 - HB3 ARG 66 lone 1 43 - 2 - HG2 ARG 25 - HB3 ARG 66 lone 1 38 - 2 - Peak 2869 from cnoeabs.peaks (1.87, 1.87, 32.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 84 + HB3 LYS 84 OK 100 100 - 100 HB3 ARG 66 + HB3 ARG 66 OK 67 67 - 100 Peak 2870 from cnoeabs.peaks (1.43, 1.87, 32.96 ppm; 3.57 A): 2 out of 16 assignments used, quality = 1.00: * HG2 LYS 84 + HB3 LYS 84 OK 100 100 - 100 - 2.9=100 HG3 LYS 84 + HB3 LYS 84 OK 100 100 - 100 - 2.9=100 HG3 LYS 26 - HB3 LYS 84 OK 31 68 - 46 - 3.0/2873=4, 3.0/2873=4...(20) HG2 LYS 26 - HB3 LYS 84 OK 31 68 - 46 - 3.0/2873=4, 3.0/2873=4...(20) HG3 LYS 84 - HB3 ARG 66 OK 27 69 - 40 - 2891=4, 2.9/2858=3...(21) HG2 LYS 84 - HB3 ARG 66 OK 27 69 - 40 - 2891=4, 2.9/2858=3...(21) HG3 LYS 80 - HB3 LYS 84 OK 15 85 - 18 - 2880=2, 2859/1.8=2...(7) HG LEU 35 - HB3 LYS 84 OK 12 95 - 13 - ~7786=2, ~1111=2...(7) HB3 ARG 16 - HB3 LYS 84 poor 10 78 - 12 - 212/4.8=2, 212/4.8=1, 7214/4.0=1 HG2 LYS 26 - HB3 ARG 66 poor 4 39 - 11 - ~8999=2 HG3 LYS 26 - HB3 ARG 66 poor 4 39 - 11 - ~8999=2 QB ALA 39 - HB3 LYS 84 lone 4 99 - 4 - HG LEU 35 - HB3 ARG 66 lone 4 60 - 7 - 8561/4.6=2, ~7786=2 HG3 LYS 80 - HB3 ARG 66 lone 2 52 - 4 - ~8999=1 QB ALA 39 - HB3 ARG 66 lone 2 65 - 2 - HB3 ARG 16 - HB3 ARG 66 lone 1 46 - 1 - Peak 2871 from cnoeabs.peaks (1.43, 1.87, 32.96 ppm; 3.57 A): 2 out of 16 assignments used, quality = 1.00: HG2 LYS 84 + HB3 LYS 84 OK 100 100 - 100 - 2.9=100 * HG3 LYS 84 + HB3 LYS 84 OK 100 100 - 100 - 2.9=100 HG3 LYS 26 - HB3 LYS 84 OK 31 68 - 46 - 3.0/2873=4, 3.0/2873=4...(20) HG2 LYS 26 - HB3 LYS 84 OK 31 68 - 46 - 3.0/2873=4, 3.0/2873=4...(20) HG3 LYS 84 - HB3 ARG 66 OK 27 69 - 40 - 2891=4, 2.9/2858=3...(21) HG2 LYS 84 - HB3 ARG 66 OK 27 69 - 40 - 2891=4, 2.9/2858=3...(21) HG3 LYS 80 - HB3 LYS 84 OK 15 85 - 18 - 2880=2, 2859/1.8=2...(7) HG LEU 35 - HB3 LYS 84 OK 12 95 - 13 - ~7786=2, ~1111=2...(7) HB3 ARG 16 - HB3 LYS 84 poor 10 78 - 12 - 212/4.8=2, 212/4.8=1, 7214/4.0=1 HG2 LYS 26 - HB3 ARG 66 poor 4 39 - 11 - ~8999=2 HG3 LYS 26 - HB3 ARG 66 poor 4 39 - 11 - ~8999=2 QB ALA 39 - HB3 LYS 84 lone 4 99 - 4 - HG LEU 35 - HB3 ARG 66 lone 4 60 - 7 - 8561/4.6=2, ~7786=2 HG3 LYS 80 - HB3 ARG 66 lone 2 52 - 4 - ~8999=1 QB ALA 39 - HB3 ARG 66 lone 2 65 - 2 - HB3 ARG 16 - HB3 ARG 66 lone 1 46 - 1 - Peak 2872 from cnoeabs.peaks (1.66, 1.87, 32.96 ppm; 3.43 A): 4 out of 20 assignments used, quality = 1.00: * HD2 LYS 84 + HB3 LYS 84 OK 90 100 - 90 - 3.7=77, 2862/1.8=8...(24) HD3 LYS 84 + HB3 LYS 84 OK 90 100 - 90 - 3.7=77, 2862/1.8=8...(24) HD3 LYS 26 + HB3 LYS 84 OK 46 100 - 47 - 2862/1.8=4, 2902=4...(19) HD2 LYS 26 + HB3 LYS 84 OK 46 100 - 47 - 2862/1.8=4, 2902=4...(19) HB2 LYS 26 - HB3 LYS 84 OK 19 71 - 27 - 2.9/2871=2, 2.9/2870=2...(13) QB ALA 77 - HB3 LYS 84 OK 19 100 - 19 - 8821/4.6=11, 2.1/8829=2...(4) HD2 LYS 84 - HB3 ARG 66 OK 14 69 - 20 - 3.7/2858=2, 3.0/2880=2...(8) HD3 LYS 84 - HB3 ARG 66 OK 14 69 - 20 - 3.7/2858=2, 3.0/2880=2...(8) HD3 LYS 26 - HB3 ARG 66 lone 6 68 - 9 - ~8999=1 HD2 LYS 26 - HB3 ARG 66 lone 6 68 - 9 - ~8999=1 HB3 LYS 37 - HB3 LYS 84 lone 6 100 - 5 - HB2 LYS 37 - HB3 LYS 84 lone 5 100 - 5 - QB ALA 77 - HB3 ARG 66 lone 3 68 - 4 - HG12 ILE 22 - HB3 LYS 84 lone 3 100 - 3 - HB2 LYS 26 - HB3 ARG 66 lone 2 41 - 6 - ~8999=1 HB3 LYS 37 - HB3 ARG 66 lone 1 69 - 2 - HB2 LYS 51 - HB3 LYS 84 lone 1 63 - 2 - HB2 LYS 37 - HB3 ARG 66 lone 1 68 - 2 - HB2 LYS 51 - HB3 ARG 66 lone 1 36 - 4 - HG12 ILE 22 - HB3 ARG 66 lone 1 68 - 1 - Peak 2873 from cnoeabs.peaks (1.66, 1.87, 32.96 ppm; 3.43 A): 4 out of 20 assignments used, quality = 1.00: * HD3 LYS 84 + HB3 LYS 84 OK 90 100 - 90 - 3.7=77, 2862/1.8=8...(24) HD2 LYS 84 + HB3 LYS 84 OK 90 100 - 90 - 3.7=77, 2862/1.8=8...(24) HD3 LYS 26 + HB3 LYS 84 OK 46 100 - 47 - 2862/1.8=4, 2902=4...(19) HD2 LYS 26 + HB3 LYS 84 OK 46 100 - 47 - 2862/1.8=4, 2902=4...(19) QB ALA 77 - HB3 LYS 84 OK 19 100 - 19 - 8821/4.6=11, 2.1/8829=2...(4) HB2 LYS 26 - HB3 LYS 84 OK 18 68 - 27 - 2.9/2871=2, 2.9/2870=2...(13) HD3 LYS 84 - HB3 ARG 66 OK 14 69 - 20 - 3.7/2858=2, 3.0/2880=2...(8) HD2 LYS 84 - HB3 ARG 66 OK 14 69 - 20 - 3.7/2858=2, 3.0/2880=2...(8) HD3 LYS 26 - HB3 ARG 66 lone 6 68 - 9 - ~8999=1 HD2 LYS 26 - HB3 ARG 66 lone 6 67 - 9 - ~8999=1 HB3 LYS 37 - HB3 LYS 84 lone 6 100 - 5 - HB2 LYS 37 - HB3 LYS 84 lone 5 100 - 5 - QB ALA 77 - HB3 ARG 66 lone 3 67 - 4 - HG12 ILE 22 - HB3 LYS 84 lone 3 100 - 3 - HB2 LYS 26 - HB3 ARG 66 lone 2 39 - 6 - ~8999=1 HB2 LYS 51 - HB3 ARG 66 lone 1 38 - 4 - HB2 LYS 51 - HB3 LYS 84 lone 1 65 - 2 - HB3 LYS 37 - HB3 ARG 66 lone 1 68 - 2 - HB2 LYS 37 - HB3 ARG 66 lone 1 67 - 2 - HG12 ILE 22 - HB3 ARG 66 lone 1 68 - 1 - Peak 2876 from cnoeabs.peaks (8.45, 1.87, 32.96 ppm; 5.28 A): 1 out of 8 assignments used, quality = 1.00: * H ASP 85 + HB3 LYS 84 OK 100 100 - 100 - 4.6=100 H ASP 85 - HB3 ARG 66 OK 19 69 - 28 - 3.6/2867=6, 4.6/7213=6...(6) H ARG 31 - HB3 LYS 84 OK 19 76 - 24 - 2865/1.8=4, 7220/4.0=4...(7) H ARG 31 - HB3 ARG 66 OK 16 45 - 36 - 6365/4.0=3, 6373/3.0=3...(17) H GLU 56 - HB3 LYS 84 OK 13 68 - 19 - 2865/1.8=3, 7220/4.0=3...(8) H ARG 63 - HB3 LYS 84 OK 13 68 - 19 - 7220/4.0=3, 4.6/6872=3...(7) H ARG 63 - HB3 ARG 66 poor 9 39 - 24 - 4.6/6872=5, 4.6/8483=2...(10) H GLU 56 - HB3 ARG 66 poor 4 39 - 10 - 6740/5.0=2, 7222/4.0=1 Peak 2877 from cnoeabs.peaks (8.20, 1.43, 24.40 ppm; 4.34 A): 2 out of 35 assignments used, quality = 0.99: * H LYS 84 + HG2 LYS 84 OK 90 100 - 90 - 4.9=69, 7212/2.9=18...(18) H LYS 84 + HG3 LYS 84 OK 90 100 - 90 - 4.9=69, 7212/2.9=18...(18) H ARG 66 - HG3 LYS 84 OK 31 98 - 32 - 6902/2.9=6, 6901/2.9=5...(9) H ARG 66 - HG2 LYS 84 OK 31 98 - 32 - 6902/2.9=6, 6901/2.9=5...(9) H ARG 66 - HG3 LYS 80 OK 18 79 - 23 - 8540/1.8=6, 6895/3.0=3...(8) HE22 GLN 71 - HG3 LYS 84 OK 16 83 - 19 - 8692/3.6=3, 8689/3.0=3...(8) HE22 GLN 71 - HG2 LYS 84 OK 16 83 - 19 - 8692/3.6=3, 8689/3.0=3...(8) H LEU 20 - HG2 LYS 84 OK 13 92 - 14 - 6157/4.0=2, 9050/1.8=1...(6) H LEU 20 - HG3 LYS 84 OK 13 92 - 14 - 6157/4.0=2, 9050/1.8=1...(6) H LYS 84 - HG2 LYS 26 OK 13 41 - 31 - 7215=3, 3.0/2849=3...(15) H LYS 84 - HG3 LYS 26 OK 13 41 - 31 - 7214=3, 3.0/2849=3...(15) H LYS 84 - HG3 LYS 80 OK 11 84 - 13 - 4.6/8935=2, 7214=2...(6) H THR 30 - HG3 LYS 84 poor 9 90 - 10 - 2866/2.9=1, 2844/4.0=1 H THR 30 - HG2 LYS 84 poor 9 90 - 10 - 2866/2.9=1, 2844/4.0=1 H GLY 52 - HG2 LYS 84 lone 7 100 - 7 - H GLY 52 - HG3 LYS 84 lone 7 100 - 7 - H LEU 20 - HG3 LYS 80 lone 7 72 - 10 - 6167/1.8=1, 4.7/7443=1...(4) H VAL 53 - HG3 LYS 84 poor 7 63 - 11 - 4.0/8229=3, 4.0/8219=2, ~8206=1 H VAL 53 - HG2 LYS 84 poor 7 63 - 11 - 4.0/8229=3, 4.0/8219=2, ~8206=1 H ARG 66 - HG3 LYS 26 poor 6 38 - 15 - 8540/1.8=4, 8540=2...(4) H ARG 66 - HG2 LYS 26 poor 6 38 - 15 - 8540/1.8=4, 8540=2...(4) H THR 30 - HG3 LYS 80 lone 4 70 - 6 - 7661/3.0=1 H VAL 53 - HG3 LYS 80 lone 4 46 - 9 - 4.0/8219=2, 4.0/8229=2, ~8207=1 HE22 GLN 71 - HG3 LYS 26 poor 4 29 - 14 - 8692/3.8=2, 8692/3.8=2...(6) HE22 GLN 71 - HG2 LYS 26 poor 4 29 - 14 - 8692/3.8=2, 8692/3.8=2...(6) H GLY 52 - HG3 LYS 80 lone 4 84 - 4 - H LEU 20 - HG2 LYS 26 lone 2 34 - 6 - H LEU 20 - HG3 LYS 26 lone 2 34 - 6 - HE22 GLN 71 - HG3 LYS 80 lone 2 63 - 3 - H THR 30 - HG3 LYS 26 lone 2 33 - 5 - 6274/4.7=2 H THR 30 - HG2 LYS 26 lone 2 33 - 5 - 6274/4.7=2 H VAL 53 - HG3 LYS 26 lone 1 20 - 7 - 4.0/8229=1 H VAL 53 - HG2 LYS 26 lone 1 20 - 7 - 4.0/8229=1 H GLY 52 - HG3 LYS 26 lone 1 41 - 3 - H GLY 52 - HG2 LYS 26 lone 1 41 - 3 - Peak 2878 from cnoeabs.peaks (4.35, 1.43, 24.40 ppm; 4.13 A): 2 out of 35 assignments used, quality = 1.00: * HA LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 4.0=100 HA LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 4.0=100 HA VAL 69 - HG3 LYS 80 OK 34 65 - 53 - 8607/1.8=10, ~8609=6...(25) HA LYS 84 - HG2 LYS 26 OK 20 41 - 50 - 2849=5, 2851/3.0=4...(25) HA LYS 84 - HG3 LYS 26 OK 20 41 - 50 - 2849=5, 2851/3.0=4...(25) HA ASP 18 - HG2 LYS 84 OK 13 97 - 14 - 7352/4.9=3, 311/2.9=3 HA ASP 18 - HG3 LYS 84 OK 13 97 - 14 - 7352/4.9=3, 311/2.9=3 HA GLU 64 - HG3 LYS 84 OK 12 65 - 18 - 2867/2.9=3, 7211/4.9=2...(8) HA GLU 64 - HG2 LYS 84 OK 12 65 - 18 - 2867/2.9=3, 7211/4.9=2...(8) HA LYS 84 - HG3 LYS 80 OK 11 84 - 13 - 2848=2, 3.0/2860=2...(6) HA MET 27 - HG3 LYS 26 poor 8 20 - 40 - ~6297=6, 4.8/696=5...(14) HA MET 27 - HG2 LYS 26 poor 8 20 - 40 - ~6297=6, 4.8/696=5...(14) HA MET 27 - HG3 LYS 84 poor 8 63 - 12 - 4.8/696=1, ~6300=1, ~6299=1 HA MET 27 - HG2 LYS 84 poor 8 63 - 12 - 4.8/696=1, ~6300=1, ~6299=1 HB3 SER 46 - HG2 LYS 84 lone 7 100 - 7 - 2856/2.9=2, 2867/2.9=2 HB3 SER 46 - HG3 LYS 84 lone 7 100 - 7 - 2856/2.9=2, 2867/2.9=2 HA MET 27 - HG3 LYS 80 poor 6 46 - 14 - ~6300=2, ~6299=2...(7) HB2 SER 24 - HG3 LYS 84 lone 6 100 - 6 - 2856/2.9=1 HB2 SER 24 - HG2 LYS 84 lone 6 100 - 6 - 2856/2.9=1 HA VAL 69 - HG2 LYS 84 lone 6 85 - 7 - 2856/2.9=1, 7211/4.9=1 HA VAL 69 - HG3 LYS 84 lone 6 85 - 7 - 2856/2.9=1, 7211/4.9=1 HA VAL 69 - HG2 LYS 26 poor 5 30 - 17 - 8607/1.8=3, ~8609=2...(5) HA VAL 69 - HG3 LYS 26 poor 5 30 - 17 - 8607/1.8=3, ~8609=2...(5) HA GLU 64 - HG3 LYS 80 lone 4 48 - 8 - ~8497=2, ~6867=2, ~8496=1 HA ASP 18 - HG3 LYS 80 lone 3 78 - 4 - HA ASP 18 - HG2 LYS 26 lone 3 37 - 9 - ~716=1, ~704=1, 304/4.7=1 HA ASP 18 - HG3 LYS 26 lone 3 37 - 9 - ~716=1, ~704=1, 304/4.7=1 HB2 SER 24 - HG3 LYS 26 lone 3 41 - 7 - 4.3/7534=3, 7551/4.7=2 HB2 SER 24 - HG2 LYS 26 lone 3 41 - 7 - 4.3/7534=3, 7551/4.7=2 HB2 SER 24 - HG3 LYS 80 lone 2 84 - 3 - HB3 SER 46 - HG3 LYS 80 lone 2 83 - 2 - HA GLU 64 - HG3 LYS 26 lone 2 21 - 7 - ~8497=1, 3.0/8497=1 HA GLU 64 - HG2 LYS 26 lone 2 21 - 7 - ~8497=1, 3.0/8497=1 HB3 SER 46 - HG2 LYS 26 lone 1 40 - 1 - HB3 SER 46 - HG3 LYS 26 lone 1 40 - 1 - Peak 2879 from cnoeabs.peaks (1.77, 1.43, 24.40 ppm; 3.59 A): 2 out of 50 assignments used, quality = 1.00: * HB2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 2.9=100 HB2 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 2.9=100 HB2 ARG 66 - HG3 LYS 84 OK 37 92 - 41 - 2214/2.9=3, 2846/4.0=3...(19) HB2 ARG 66 - HG2 LYS 84 OK 37 92 - 41 - 2214/2.9=3, 2846/4.0=3...(19) HG2 PRO 11 - HG3 LYS 84 OK 21 98 - 21 - 2868/2.9=2, 2846/4.0=2...(6) HG2 PRO 11 - HG2 LYS 84 OK 21 98 - 21 - 2868/2.9=2, 2846/4.0=2...(6) HB2 LYS 84 - HG2 LYS 26 OK 21 41 - 51 - 2859=4, 2862/3.0=4...(22) HB2 LYS 84 - HG3 LYS 26 OK 21 41 - 51 - 2859=4, 2862/3.0=4...(22) HB2 LYS 84 - HG3 LYS 80 OK 18 84 - 22 - 2859=2, 8999/1.8=2...(10) HB3 GLU 49 - HG2 LYS 84 OK 15 99 - 15 - 8127/1.8=1, 8127=1...(5) HB3 GLU 49 - HG3 LYS 84 OK 15 99 - 15 - 8127/1.8=1, 8127=1...(5) QE MET 76 - HG3 LYS 80 OK 11 75 - 15 - 8797/3.0=6, 2565/3.8=3 HG2 PRO 11 - HG3 LYS 80 OK 11 79 - 14 - ~8940=3 HG3 ARG 25 - HG3 LYS 80 OK 11 55 - 19 - ~7539=2, ~7540=1, 7540/1.8=1 HB2 ARG 31 - HG2 LYS 84 OK 10 95 - 10 - HB2 ARG 31 - HG3 LYS 84 OK 10 95 - 10 - HB3 ARG 31 - HG3 LYS 84 OK 10 95 - 10 - HB3 ARG 31 - HG2 LYS 84 OK 10 95 - 10 - HG2 ARG 25 - HG3 LYS 80 poor 9 48 - 19 - ~7539=2, ~7540=1, 7540/1.8=1 HB3 GLU 49 - HG3 LYS 80 poor 9 81 - 11 - ~8129=2, 1.8/8125=2...(4) HB2 ARG 31 - HG3 LYS 80 poor 8 75 - 11 - HB3 ARG 31 - HG3 LYS 80 poor 8 75 - 11 - HG3 ARG 25 - HG3 LYS 84 lone 7 73 - 9 - HG3 ARG 25 - HG2 LYS 84 lone 7 73 - 9 - HB3 LYS 21 - HG3 LYS 84 lone 7 81 - 8 - 454/4.0=2, 7212/4.9=1 HB3 LYS 21 - HG2 LYS 84 lone 7 81 - 8 - 454/4.0=2, 7212/4.9=1 HG2 ARG 25 - HG2 LYS 84 lone 6 65 - 9 - HG2 ARG 25 - HG3 LYS 84 lone 6 65 - 9 - HG3 ARG 25 - HG3 LYS 26 poor 6 24 - 24 - 6281/4.7=2, 2.9/7539=2...(8) HG3 ARG 25 - HG2 LYS 26 poor 6 24 - 24 - 6281/4.7=2, 2.9/7539=2...(8) HB2 ARG 66 - HG2 LYS 26 poor 5 34 - 16 - 8999/1.8=2, ~8998=2, 8999=1 HB2 ARG 66 - HG3 LYS 26 poor 5 34 - 16 - 8999/1.8=2, ~8998=2, 8999=1 HG2 ARG 25 - HG2 LYS 26 poor 5 21 - 24 - 6281/4.7=2, 2.9/7539=2...(8) HG2 ARG 25 - HG3 LYS 26 poor 5 21 - 24 - 6281/4.7=2, 2.9/7539=2...(8) HB2 ARG 66 - HG3 LYS 80 lone 5 72 - 7 - 8999/1.8=2, ~8998=1 QE MET 76 - HG2 LYS 84 lone 3 95 - 3 - QE MET 76 - HG3 LYS 84 lone 3 95 - 3 - QE MET 76 - HG2 LYS 26 lone 2 35 - 7 - 8797/2.9=2, 6281/4.7=1 QE MET 76 - HG3 LYS 26 lone 2 35 - 7 - 8797/2.9=2, 6281/4.7=1 HB3 LYS 21 - HG3 LYS 80 lone 2 61 - 4 - 463/3.8=1, 463/3.8=1 HB3 GLU 49 - HG2 LYS 26 lone 1 39 - 4 - HB3 GLU 49 - HG3 LYS 26 lone 1 39 - 4 - HG2 PRO 11 - HG3 LYS 26 lone 1 38 - 3 - HG2 PRO 11 - HG2 LYS 26 lone 1 38 - 3 - HB2 ARG 31 - HG3 LYS 26 lone 1 35 - 3 - HB3 ARG 31 - HG3 LYS 26 lone 1 35 - 3 - HB2 ARG 31 - HG2 LYS 26 lone 1 35 - 3 - HB3 ARG 31 - HG2 LYS 26 lone 1 35 - 3 - HB3 LYS 21 - HG3 LYS 26 lone 1 28 - 3 - HB3 LYS 21 - HG2 LYS 26 lone 1 28 - 3 - Peak 2880 from cnoeabs.peaks (1.87, 1.43, 24.40 ppm; 3.62 A): 2 out of 60 assignments used, quality = 1.00: * HB3 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 2.9=100 HB3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 2.9=100 HB3 ARG 66 - HG3 LYS 84 OK 40 99 - 41 - 2870=4, 2858/2.9=3...(21) HB3 ARG 66 - HG2 LYS 84 OK 40 99 - 41 - 2871=4, 2858/2.9=3...(21) HB3 LYS 84 - HG2 LYS 26 OK 20 41 - 50 - 8998/1.8=5, 2870=4...(20) HB3 LYS 84 - HG3 LYS 26 OK 20 41 - 50 - 8998/1.8=5, 2870=4...(20) HB3 PRO 11 - HG2 LYS 84 OK 18 89 - 20 - 52/2.9=2, 2847/4.0=1...(4) HB3 PRO 11 - HG3 LYS 84 OK 18 89 - 20 - 52/2.9=2, 2847/4.0=1...(4) HB3 LYS 84 - HG3 LYS 80 OK 18 84 - 21 - 8998/1.8=2, 2870=2...(10) HB3 GLU 64 - HG2 LYS 84 OK 14 89 - 15 - 8507/4.9=2, 2119/4.0=2...(4) HB3 GLU 64 - HG3 LYS 84 OK 14 89 - 15 - 8507/4.9=2, 2119/4.0=2...(4) HB3 PRO 11 - HG3 LYS 80 poor 9 68 - 13 - ~8940=3, 53/3.0=1 HB3 ARG 66 - HG2 LYS 26 poor 6 40 - 15 - 8998/1.8=3, ~8999=2...(4) HB3 ARG 66 - HG3 LYS 26 poor 6 40 - 15 - 8998/1.8=3, ~8999=2...(4) HB3 GLU 72 - HG3 LYS 84 lone 6 100 - 6 - HB3 GLU 72 - HG2 LYS 84 lone 6 100 - 6 - HB3 ARG 66 - HG3 LYS 80 lone 5 82 - 6 - 8998/1.8=2, ~8999=1 HB2 GLN 71 - HG3 LYS 84 lone 5 99 - 5 - HB2 GLN 71 - HG2 LYS 84 lone 5 99 - 5 - HB3 GLU 72 - HG3 LYS 80 lone 4 83 - 5 - HB2 LEU 29 - HG3 LYS 84 lone 4 71 - 5 - HB2 LEU 29 - HG2 LYS 84 lone 4 71 - 5 - HB ILE 33 - HG3 LYS 84 lone 3 63 - 5 - HB ILE 33 - HG2 LYS 84 lone 3 63 - 5 - HG LEU 29 - HG2 LYS 84 lone 3 65 - 5 - HG LEU 29 - HG3 LYS 84 lone 3 65 - 5 - HB VAL 67 - HG2 LYS 84 lone 2 68 - 3 - HB VAL 67 - HG3 LYS 84 lone 2 68 - 3 - HB2 MET 59 - HG3 LYS 84 lone 2 63 - 3 - HB2 MET 59 - HG2 LYS 84 lone 2 63 - 3 - HB3 GLU 64 - HG3 LYS 80 lone 2 68 - 2 - HB2 MET 59 - HG3 LYS 80 lone 1 46 - 3 - HB3 GLU 72 - HG2 LYS 26 lone 1 41 - 3 - HB3 GLU 72 - HG3 LYS 26 lone 1 41 - 3 - HB ILE 33 - HG3 LYS 80 lone 1 46 - 3 - HB2 GLN 71 - HG3 LYS 80 lone 1 81 - 1 - HB2 HIS 4 - HG2 LYS 84 lone 1 100 - 1 - HB2 HIS 4 - HG3 LYS 84 lone 1 100 - 1 - HB2 LEU 29 - HG3 LYS 80 lone 1 52 - 2 - HB VAL 67 - HG3 LYS 80 lone 1 50 - 2 - ~8562=1 HB3 GLU 64 - HG2 LYS 26 lone 1 32 - 3 - HB3 GLU 64 - HG3 LYS 26 lone 1 32 - 3 - HB VAL 67 - HG3 LYS 26 lone 1 22 - 4 - HB VAL 67 - HG2 LYS 26 lone 1 22 - 4 - HB3 PRO 11 - HG2 LYS 26 lone 1 32 - 3 - HB3 PRO 11 - HG3 LYS 26 lone 1 32 - 3 - HG LEU 29 - HG3 LYS 80 lone 1 48 - 2 - HB2 GLN 71 - HG2 LYS 26 lone 1 39 - 2 - HB2 GLN 71 - HG3 LYS 26 lone 1 39 - 2 - HB2 HIS 4 - HG3 LYS 80 lone 1 83 - 1 - HB ILE 33 - HG3 LYS 26 lone 1 20 - 3 - HB ILE 33 - HG2 LYS 26 lone 1 20 - 3 - HB2 MET 59 - HG2 LYS 26 lone 0 20 - 2 - HB2 MET 59 - HG3 LYS 26 lone 0 20 - 2 - HB2 LEU 29 - HG3 LYS 26 lone 0 23 - 2 - HB2 LEU 29 - HG2 LYS 26 lone 0 23 - 2 - HB2 HIS 4 - HG2 LYS 26 lone 0 41 - 1 - HB2 HIS 4 - HG3 LYS 26 lone 0 41 - 1 - HG LEU 29 - HG3 LYS 26 lone 0 21 - 1 - HG LEU 29 - HG2 LYS 26 lone 0 21 - 1 - Peak 2881 from cnoeabs.peaks (1.43, 1.43, 24.40 ppm; diagonal): 3 out of 5 assignments used, quality = 1.00: * HG2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 HG3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 HG3 LYS 80 + HG3 LYS 80 OK 65 65 - 100 HG2 LYS 26 - HG2 LYS 26 OK 22 22 - 100 HG3 LYS 26 - HG3 LYS 26 OK 22 22 - 100 Peak 2882 from cnoeabs.peaks (1.43, 1.43, 24.40 ppm; diagonal): 3 out of 5 assignments used, quality = 1.00: HG2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 HG3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 HG3 LYS 80 + HG3 LYS 80 OK 65 65 - 100 HG2 LYS 26 - HG2 LYS 26 OK 22 22 - 100 HG3 LYS 26 - HG3 LYS 26 OK 22 22 - 100 Reference assignment not found: HG3 LYS 84 - HG2 LYS 84 Peak 2883 from cnoeabs.peaks (1.66, 1.43, 24.40 ppm; 3.00 A): 4 out of 50 assignments used, quality = 1.00: * HD2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 3.0=100 HD2 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 3.0=100 HD3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 3.0=100 HD3 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 3.0=100 HD3 LYS 26 - HG2 LYS 26 OK 41 41 - 100 - 3.0=100 HD3 LYS 26 - HG3 LYS 26 OK 41 41 - 100 - 3.0=100 HD2 LYS 26 - HG3 LYS 26 OK 40 40 - 100 - 3.0=100 HD2 LYS 26 - HG2 LYS 26 OK 40 40 - 100 - 3.0=100 HD3 LYS 26 - HG3 LYS 84 OK 38 100 - 38 - 2873/2.9=3, 2862/2.9=3...(16) HD3 LYS 26 - HG2 LYS 84 OK 38 100 - 38 - 2873/2.9=3, 2862/2.9=3...(16) HD2 LYS 26 - HG3 LYS 84 OK 38 100 - 38 - 2873/2.9=3, 2862/2.9=3...(16) HD2 LYS 26 - HG2 LYS 84 OK 38 100 - 38 - 2873/2.9=3, 2862/2.9=3...(16) HB2 LYS 26 - HG3 LYS 26 OK 23 23 - 100 - 2.9=100 HB2 LYS 26 - HG2 LYS 26 OK 23 23 - 100 - 2.9=100 QB ALA 77 - HG3 LYS 80 OK 23 83 - 28 - 8810/1.8=5, ~2634=4...(10) HB2 LYS 26 - HG2 LYS 84 OK 23 71 - 32 - 1.8/720=2, 709/1.8=2...(15) HB2 LYS 26 - HG3 LYS 84 OK 23 71 - 32 - 1.8/721=2, 709/1.8=2...(15) HB2 LYS 26 - HG3 LYS 80 OK 20 52 - 38 - 707/3.0=3, 708/1.8=3...(21) HD3 LYS 26 - HG3 LYS 80 OK 18 83 - 22 - 3.0/2663=2, 3.0/2663=2...(7) HD2 LYS 26 - HG3 LYS 80 OK 18 83 - 22 - 3.0/2663=2, 3.0/2663=2...(7) HD2 LYS 84 - HG3 LYS 26 OK 13 41 - 32 - 722/2.9=2, 698/4.0=2...(7) HD2 LYS 84 - HG2 LYS 26 OK 13 41 - 32 - 722/2.9=2, 698/4.0=2...(7) HD3 LYS 84 - HG2 LYS 26 OK 13 41 - 32 - 722/2.9=2, 698/4.0=2...(7) HD3 LYS 84 - HG3 LYS 26 OK 13 41 - 32 - 722/2.9=2, 698/4.0=2...(7) HD2 LYS 84 - HG3 LYS 80 OK 12 84 - 14 - HD3 LYS 84 - HG3 LYS 80 OK 12 84 - 14 - QB ALA 77 - HG2 LYS 84 lone 10 100 - 10 - 8821/7227=1, 2861/2.9=1...(4) QB ALA 77 - HG3 LYS 84 lone 10 100 - 10 - 8821/7227=1, 2861/2.9=1...(4) HG12 ILE 22 - HG2 LYS 84 lone 8 100 - 8 - HG12 ILE 22 - HG3 LYS 84 lone 8 100 - 8 - HB3 LYS 37 - HG2 LYS 84 lone 6 100 - 6 - HB3 LYS 37 - HG3 LYS 84 lone 6 100 - 6 - HB2 LYS 37 - HG2 LYS 84 lone 6 100 - 6 - HB2 LYS 37 - HG3 LYS 84 lone 6 100 - 6 - HG12 ILE 22 - HG2 LYS 26 lone 3 41 - 8 - ~572=1 HG12 ILE 22 - HG3 LYS 26 lone 3 41 - 8 - ~572=1 HB3 LYS 37 - HG3 LYS 80 lone 3 84 - 4 - HB2 LYS 37 - HG3 LYS 80 lone 3 83 - 4 - QB ALA 77 - HG2 LYS 26 lone 3 40 - 7 - 8813/2.9=1 QB ALA 77 - HG3 LYS 26 lone 3 40 - 7 - 8813/2.9=1 HB3 LYS 37 - HG2 LYS 26 lone 2 41 - 4 - HB3 LYS 37 - HG3 LYS 26 lone 2 41 - 4 - HB2 LYS 37 - HG3 LYS 26 lone 2 40 - 4 - HB2 LYS 37 - HG2 LYS 26 lone 2 40 - 4 - HB2 LYS 51 - HG2 LYS 84 lone 1 63 - 2 - HB2 LYS 51 - HG3 LYS 84 lone 1 63 - 2 - HG12 ILE 22 - HG3 LYS 80 lone 1 83 - 1 - HB2 LYS 51 - HG3 LYS 80 lone 0 46 - 1 - HB2 LYS 51 - HG3 LYS 26 lone 0 20 - 1 - HB2 LYS 51 - HG2 LYS 26 lone 0 20 - 1 - Peak 2884 from cnoeabs.peaks (1.66, 1.43, 24.40 ppm; 3.00 A): 4 out of 50 assignments used, quality = 1.00: * HD3 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 3.0=100 HD3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 3.0=100 HD2 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 3.0=100 HD2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 3.0=100 HD3 LYS 26 - HG2 LYS 26 OK 40 40 - 100 - 3.0=100 HD3 LYS 26 - HG3 LYS 26 OK 40 40 - 100 - 3.0=100 HD2 LYS 26 - HG3 LYS 26 OK 40 40 - 100 - 3.0=100 HD2 LYS 26 - HG2 LYS 26 OK 40 40 - 100 - 3.0=100 HD3 LYS 26 - HG3 LYS 84 OK 38 100 - 38 - 2873/2.9=3, 2862/2.9=3...(16) HD3 LYS 26 - HG2 LYS 84 OK 38 100 - 38 - 2873/2.9=3, 2862/2.9=3...(16) HD2 LYS 26 - HG2 LYS 84 OK 38 100 - 38 - 2873/2.9=3, 2862/2.9=3...(16) HD2 LYS 26 - HG3 LYS 84 OK 38 100 - 38 - 2873/2.9=3, 2862/2.9=3...(16) QB ALA 77 - HG3 LYS 80 OK 23 82 - 28 - 8810/1.8=5, ~2634=4...(10) HB2 LYS 26 - HG3 LYS 26 OK 22 22 - 100 - 2.9=100 HB2 LYS 26 - HG2 LYS 26 OK 22 22 - 100 - 2.9=100 HB2 LYS 26 - HG2 LYS 84 OK 22 68 - 32 - 1.8/720=2, ~721=2...(15) HB2 LYS 26 - HG3 LYS 84 OK 22 68 - 32 - 1.8/721=2, ~721=2...(15) HB2 LYS 26 - HG3 LYS 80 OK 19 50 - 37 - 707/3.0=3, 708/1.8=3...(20) HD3 LYS 26 - HG3 LYS 80 OK 18 83 - 22 - 3.0/2663=2, 3.0/2663=2...(7) HD2 LYS 26 - HG3 LYS 80 OK 18 82 - 22 - 3.0/2663=2, 3.0/2663=2...(7) HD3 LYS 84 - HG2 LYS 26 OK 13 41 - 32 - 722/2.9=2, 698/4.0=2...(7) HD3 LYS 84 - HG3 LYS 26 OK 13 41 - 32 - 722/2.9=2, 698/4.0=2...(7) HD2 LYS 84 - HG3 LYS 26 OK 13 41 - 32 - 722/2.9=2, 698/4.0=2...(7) HD2 LYS 84 - HG2 LYS 26 OK 13 41 - 32 - 722/2.9=2, 698/4.0=2...(7) HD3 LYS 84 - HG3 LYS 80 OK 12 84 - 14 - HD2 LYS 84 - HG3 LYS 80 OK 12 84 - 14 - QB ALA 77 - HG2 LYS 84 lone 10 100 - 10 - 8821/7227=1, 2862/2.9=1...(4) QB ALA 77 - HG3 LYS 84 lone 10 100 - 10 - 8821/7227=1, 2862/2.9=1...(4) HG12 ILE 22 - HG2 LYS 84 lone 8 100 - 8 - HG12 ILE 22 - HG3 LYS 84 lone 8 100 - 8 - HB3 LYS 37 - HG2 LYS 84 lone 6 100 - 6 - HB3 LYS 37 - HG3 LYS 84 lone 6 100 - 6 - HB2 LYS 37 - HG2 LYS 84 lone 6 100 - 6 - HB2 LYS 37 - HG3 LYS 84 lone 6 100 - 6 - HG12 ILE 22 - HG2 LYS 26 lone 3 41 - 8 - ~572=1 HG12 ILE 22 - HG3 LYS 26 lone 3 41 - 8 - ~572=1 HB3 LYS 37 - HG3 LYS 80 lone 3 84 - 4 - HB2 LYS 37 - HG3 LYS 80 lone 3 82 - 4 - QB ALA 77 - HG2 LYS 26 lone 3 40 - 7 - 8813/2.9=1 QB ALA 77 - HG3 LYS 26 lone 3 40 - 7 - 8813/2.9=1 HB3 LYS 37 - HG2 LYS 26 lone 2 41 - 4 - HB3 LYS 37 - HG3 LYS 26 lone 2 41 - 4 - HB2 LYS 37 - HG3 LYS 26 lone 2 40 - 4 - HB2 LYS 37 - HG2 LYS 26 lone 2 40 - 4 - HB2 LYS 51 - HG2 LYS 84 lone 1 65 - 2 - HB2 LYS 51 - HG3 LYS 84 lone 1 65 - 2 - HG12 ILE 22 - HG3 LYS 80 lone 1 84 - 1 - HB2 LYS 51 - HG3 LYS 80 lone 1 48 - 1 - HB2 LYS 51 - HG3 LYS 26 lone 0 21 - 1 - HB2 LYS 51 - HG2 LYS 26 lone 0 21 - 1 - Peak 2885 from cnoeabs.peaks (2.98, 1.43, 24.40 ppm; 3.90 A): 4 out of 30 assignments used, quality = 1.00: HE2 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 3.6=100 * HE2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 3.6=100 HE3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 3.6=100 HE3 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 3.6=100 HE2 LYS 26 - HG3 LYS 84 OK 42 100 - 42 - 2937=2, 2923/2.9=2...(23) HE2 LYS 26 - HG2 LYS 84 OK 42 100 - 42 - 2936=2, 2923/2.9=2...(23) HE3 LYS 26 - HG3 LYS 84 OK 41 98 - 42 - 2926=2, 2923/2.9=2...(23) HE3 LYS 26 - HG2 LYS 84 OK 41 98 - 42 - 2925=2, 2923/2.9=2...(23) HE2 LYS 26 - HG3 LYS 26 OK 40 40 - 100 - 3.8=100 HE2 LYS 26 - HG2 LYS 26 OK 40 40 - 100 - 3.8=100 HE3 LYS 26 - HG3 LYS 26 OK 38 38 - 100 - 3.8=100 HE3 LYS 26 - HG2 LYS 26 OK 38 38 - 100 - 3.8=100 HD2 ARG 16 - HG2 LYS 84 OK 18 83 - 22 - 1.8/245=2, 236/1.8=2...(11) HD2 ARG 16 - HG3 LYS 84 OK 18 83 - 22 - 1.8/245=2, 236/1.8=2...(11) HE2 LYS 26 - HG3 LYS 80 OK 18 82 - 22 - 3.8/2663=2, 3.8/2663=2...(5) HE2 LYS 84 - HG2 LYS 26 OK 18 41 - 43 - 724/2.9=3, ~724=2...(18) HE2 LYS 84 - HG3 LYS 26 OK 18 41 - 43 - 724/2.9=3, ~724=2...(18) HE3 LYS 84 - HG3 LYS 26 OK 18 41 - 43 - 724/2.9=3, ~724=2...(18) HE3 LYS 84 - HG2 LYS 26 OK 18 41 - 43 - 724/2.9=3, ~724=2...(18) HE3 LYS 26 - HG3 LYS 80 OK 17 79 - 22 - 3.8/2663=2, 3.8/2663=2...(5) HD2 ARG 16 - HG3 LYS 80 OK 12 63 - 19 - 236=2, 1.8/245=2...(9) HB2 ASN 34 - HG2 LYS 84 OK 12 100 - 12 - 7767/3.0=3, 7767/3.0=3...(4) HB2 ASN 34 - HG3 LYS 84 OK 12 100 - 12 - 7767/3.0=3, 7767/3.0=3...(4) HE3 LYS 84 - HG3 LYS 80 OK 11 83 - 13 - HE2 LYS 84 - HG3 LYS 80 OK 11 84 - 13 - HB2 ASN 34 - HG2 LYS 26 lone 4 41 - 9 - 7767/3.0=2, 7767/3.0=2...(4) HB2 ASN 34 - HG3 LYS 26 lone 4 41 - 9 - 7767/3.0=2, 7767/3.0=2...(4) HB2 ASN 34 - HG3 LYS 80 lone 1 84 - 1 - HD2 ARG 16 - HG2 LYS 26 lone 1 29 - 3 - HD2 ARG 16 - HG3 LYS 26 lone 1 29 - 3 - Peak 2886 from cnoeabs.peaks (2.97, 1.43, 24.40 ppm; 3.90 A): 4 out of 30 assignments used, quality = 1.00: * HE3 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 3.6=100 HE3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 3.6=100 HE2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 3.6=100 HE2 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 3.6=100 HE2 LYS 26 - HG3 LYS 84 OK 41 99 - 42 - 2937=2, 2923/2.9=2...(23) HE2 LYS 26 - HG2 LYS 84 OK 41 99 - 42 - 2936=2, 2923/2.9=2...(23) HE3 LYS 26 - HG3 LYS 84 OK 40 96 - 42 - 2926=2, 2923/2.9=2...(23) HE3 LYS 26 - HG2 LYS 84 OK 40 96 - 42 - 2925=2, 2923/2.9=2...(23) HE2 LYS 26 - HG3 LYS 26 OK 39 39 - 100 - 3.8=100 HE2 LYS 26 - HG2 LYS 26 OK 39 39 - 100 - 3.8=100 HE3 LYS 26 - HG3 LYS 26 OK 36 36 - 100 - 3.8=100 HE3 LYS 26 - HG2 LYS 26 OK 36 36 - 100 - 3.8=100 HD2 ARG 16 - HG2 LYS 84 OK 20 89 - 22 - 236/1.8=2, 1.8/245=2...(11) HD2 ARG 16 - HG3 LYS 84 OK 20 89 - 22 - 236/1.8=2, 1.8/245=2...(11) HE3 LYS 84 - HG2 LYS 26 OK 18 41 - 43 - 724/2.9=2, ~724=2...(17) HE3 LYS 84 - HG3 LYS 26 OK 18 41 - 43 - 724/2.9=2, ~724=2...(17) HE2 LYS 84 - HG3 LYS 26 OK 17 41 - 43 - 724/2.9=2, ~724=2...(17) HE2 LYS 84 - HG2 LYS 26 OK 17 41 - 43 - 724/2.9=2, ~724=2...(17) HE2 LYS 26 - HG3 LYS 80 OK 17 80 - 22 - 3.8/2663=2, 3.8/2663=2...(5) HE3 LYS 26 - HG3 LYS 80 OK 16 76 - 22 - 3.8/2663=2, 3.8/2663=2...(5) HD2 ARG 16 - HG3 LYS 80 OK 13 68 - 19 - 236=2, 1.8/245=2...(9) HB2 ASN 34 - HG2 LYS 84 OK 12 100 - 12 - 7767/3.0=3, 7767/3.0=3...(4) HB2 ASN 34 - HG3 LYS 84 OK 12 100 - 12 - 7767/3.0=3, 7767/3.0=3...(4) HE3 LYS 84 - HG3 LYS 80 OK 11 84 - 13 - HE2 LYS 84 - HG3 LYS 80 OK 11 83 - 13 - HB2 ASN 34 - HG2 LYS 26 lone 4 40 - 9 - 7767/3.0=2, 7767/3.0=2...(4) HB2 ASN 34 - HG3 LYS 26 lone 4 40 - 9 - 7767/3.0=2, 7767/3.0=2...(4) HB2 ASN 34 - HG3 LYS 80 lone 1 82 - 2 - HD2 ARG 16 - HG2 LYS 26 lone 1 32 - 3 - HD2 ARG 16 - HG3 LYS 26 lone 1 32 - 3 - Peak 2887 from cnoeabs.peaks (8.45, 1.43, 24.40 ppm; 5.52 A): 2 out of 20 assignments used, quality = 0.95: * H ASP 85 + HG2 LYS 84 OK 77 100 - 78 - 2854/4.0=32, 7220/4.9=23...(8) H ASP 85 + HG3 LYS 84 OK 77 100 - 78 - 2854/4.0=32, 7220/4.9=23...(8) H GLU 56 - HG2 LYS 84 OK 16 68 - 23 - 2865/2.9=3, 7220/4.9=3...(9) H GLU 56 - HG3 LYS 84 OK 16 68 - 23 - 2865/2.9=3, 7220/4.9=3...(9) H ARG 31 - HG2 LYS 84 OK 16 76 - 20 - 2865/2.9=4, 2876/2.9=4...(4) H ARG 31 - HG3 LYS 84 OK 16 76 - 20 - 2865/2.9=4, 2876/2.9=4...(4) H ARG 63 - HG3 LYS 84 OK 12 68 - 18 - 7220/4.9=3, 2876/2.9=3...(6) H ARG 63 - HG2 LYS 84 OK 12 68 - 18 - 7220/4.9=3, 2876/2.9=3...(6) H ARG 63 - HG3 LYS 80 OK 11 50 - 21 - 8490/1.8=5, 4.6/2669=4...(7) H GLU 56 - HG3 LYS 80 OK 10 50 - 21 - 6738/3.0=3, 4.2/8881=2...(8) H ARG 31 - HG3 LYS 80 poor 10 57 - 16 - 6372/3.0=2, ~2692=2...(7) H ASP 85 - HG3 LYS 80 poor 9 84 - 11 - 4.6/2860=2, 4.6/2871=2...(5) H ASP 85 - HG3 LYS 26 poor 9 41 - 22 - 3.6/2848=4, 4.6/2860=3...(8) H ASP 85 - HG2 LYS 26 poor 9 41 - 22 - 3.6/2848=4, 4.6/2860=3...(8) H ARG 63 - HG2 LYS 26 poor 3 22 - 14 - 8490/1.8=3, 8490=2...(5) H ARG 63 - HG3 LYS 26 poor 3 22 - 14 - 8490/1.8=3, 8490=2...(5) H GLU 56 - HG2 LYS 26 poor 3 22 - 14 - 6738/2.9=2, ~8312=2...(6) H GLU 56 - HG3 LYS 26 poor 3 22 - 14 - 6738/2.9=2, ~8312=2...(6) H ARG 31 - HG2 LYS 26 lone 1 25 - 5 - H ARG 31 - HG3 LYS 26 lone 1 25 - 5 - Peak 2888 from cnoeabs.peaks (8.20, 1.43, 24.40 ppm; 4.34 A): 2 out of 35 assignments used, quality = 0.99: H LYS 84 + HG2 LYS 84 OK 90 100 - 90 - 4.9=69, 7212/2.9=18...(18) * H LYS 84 + HG3 LYS 84 OK 90 100 - 90 - 4.9=69, 7212/2.9=18...(18) H ARG 66 - HG3 LYS 84 OK 31 98 - 32 - 6902/2.9=6, 6901/2.9=5...(9) H ARG 66 - HG2 LYS 84 OK 31 98 - 32 - 6902/2.9=6, 6901/2.9=5...(9) H ARG 66 - HG3 LYS 80 OK 18 79 - 23 - 8540/1.8=6, 6895/3.0=3...(8) HE22 GLN 71 - HG3 LYS 84 OK 16 83 - 19 - 8692/3.6=3, 8689/3.0=3...(8) HE22 GLN 71 - HG2 LYS 84 OK 16 83 - 19 - 8692/3.6=3, 8689/3.0=3...(8) H LEU 20 - HG2 LYS 84 OK 13 92 - 14 - 6157/4.0=2, 9050/1.8=1...(6) H LEU 20 - HG3 LYS 84 OK 13 92 - 14 - 6157/4.0=2, 9050/1.8=1...(6) H LYS 84 - HG2 LYS 26 OK 13 41 - 31 - 7215=3, 3.0/2849=3...(15) H LYS 84 - HG3 LYS 26 OK 13 41 - 31 - 7214=3, 3.0/2849=3...(15) H LYS 84 - HG3 LYS 80 OK 11 84 - 13 - 4.6/8935=2, 7214=2...(6) H THR 30 - HG3 LYS 84 poor 9 90 - 10 - 2866/2.9=1, 2844/4.0=1 H THR 30 - HG2 LYS 84 poor 9 90 - 10 - 2866/2.9=1, 2844/4.0=1 H GLY 52 - HG2 LYS 84 lone 7 100 - 7 - H GLY 52 - HG3 LYS 84 lone 7 100 - 7 - H LEU 20 - HG3 LYS 80 lone 7 72 - 10 - 6167/1.8=1, 4.7/7443=1...(4) H VAL 53 - HG3 LYS 84 poor 7 63 - 11 - 4.0/8229=3, 4.0/8219=2, ~8206=1 H VAL 53 - HG2 LYS 84 poor 7 63 - 11 - 4.0/8229=3, 4.0/8219=2, ~8206=1 H ARG 66 - HG3 LYS 26 poor 6 38 - 15 - 8540/1.8=4, 8540=2...(4) H ARG 66 - HG2 LYS 26 poor 6 38 - 15 - 8540/1.8=4, 8540=2...(4) H THR 30 - HG3 LYS 80 lone 4 70 - 6 - 7661/3.0=1 H VAL 53 - HG3 LYS 80 lone 4 46 - 9 - 4.0/8219=2, 4.0/8229=2, ~8207=1 HE22 GLN 71 - HG3 LYS 26 poor 4 29 - 14 - 8692/3.8=2, 8692/3.8=2...(6) HE22 GLN 71 - HG2 LYS 26 poor 4 29 - 14 - 8692/3.8=2, 8692/3.8=2...(6) H GLY 52 - HG3 LYS 80 lone 4 84 - 4 - H LEU 20 - HG2 LYS 26 lone 2 34 - 6 - H LEU 20 - HG3 LYS 26 lone 2 34 - 6 - HE22 GLN 71 - HG3 LYS 80 lone 2 63 - 3 - H THR 30 - HG3 LYS 26 lone 2 33 - 5 - 6274/4.7=2 H THR 30 - HG2 LYS 26 lone 2 33 - 5 - 6274/4.7=2 H VAL 53 - HG3 LYS 26 lone 1 20 - 7 - 4.0/8229=1 H VAL 53 - HG2 LYS 26 lone 1 20 - 7 - 4.0/8229=1 H GLY 52 - HG3 LYS 26 lone 1 41 - 3 - H GLY 52 - HG2 LYS 26 lone 1 41 - 3 - Peak 2889 from cnoeabs.peaks (4.35, 1.43, 24.40 ppm; 4.13 A): 2 out of 35 assignments used, quality = 1.00: HA LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 4.0=100 * HA LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 4.0=100 HA VAL 69 - HG3 LYS 80 OK 34 65 - 53 - 8607/1.8=10, ~8609=6...(25) HA LYS 84 - HG2 LYS 26 OK 20 41 - 50 - 2849=5, 2851/3.0=4...(25) HA LYS 84 - HG3 LYS 26 OK 20 41 - 50 - 2849=5, 2851/3.0=4...(25) HA ASP 18 - HG2 LYS 84 OK 13 97 - 14 - 7352/4.9=3, 311/2.9=3 HA ASP 18 - HG3 LYS 84 OK 13 97 - 14 - 7352/4.9=3, 311/2.9=3 HA GLU 64 - HG3 LYS 84 OK 12 65 - 18 - 2867/2.9=3, 7211/4.9=2...(8) HA GLU 64 - HG2 LYS 84 OK 12 65 - 18 - 2867/2.9=3, 7211/4.9=2...(8) HA LYS 84 - HG3 LYS 80 OK 11 84 - 13 - 2848=2, 3.0/2860=2...(6) HA MET 27 - HG3 LYS 26 poor 8 20 - 40 - ~6297=6, 4.8/696=5...(14) HA MET 27 - HG2 LYS 26 poor 8 20 - 40 - ~6297=6, 4.8/696=5...(14) HA MET 27 - HG3 LYS 84 poor 8 63 - 12 - 4.8/696=1, ~6300=1, ~6299=1 HA MET 27 - HG2 LYS 84 poor 8 63 - 12 - 4.8/696=1, ~6300=1, ~6299=1 HB3 SER 46 - HG2 LYS 84 lone 7 100 - 7 - 2856/2.9=2, 2867/2.9=2 HB3 SER 46 - HG3 LYS 84 lone 7 100 - 7 - 2856/2.9=2, 2867/2.9=2 HA MET 27 - HG3 LYS 80 poor 6 46 - 14 - ~6300=2, ~6299=2...(7) HB2 SER 24 - HG3 LYS 84 lone 6 100 - 6 - 2856/2.9=1 HB2 SER 24 - HG2 LYS 84 lone 6 100 - 6 - 2856/2.9=1 HA VAL 69 - HG2 LYS 84 lone 6 85 - 7 - 2856/2.9=1, 7211/4.9=1 HA VAL 69 - HG3 LYS 84 lone 6 85 - 7 - 2856/2.9=1, 7211/4.9=1 HA VAL 69 - HG2 LYS 26 poor 5 30 - 17 - 8607/1.8=3, ~8609=2...(5) HA VAL 69 - HG3 LYS 26 poor 5 30 - 17 - 8607/1.8=3, ~8609=2...(5) HA GLU 64 - HG3 LYS 80 lone 4 48 - 8 - ~8497=2, ~6867=2, ~8496=1 HA ASP 18 - HG3 LYS 80 lone 3 78 - 4 - HA ASP 18 - HG2 LYS 26 lone 3 37 - 9 - ~716=1, ~704=1, 304/4.7=1 HA ASP 18 - HG3 LYS 26 lone 3 37 - 9 - ~716=1, ~704=1, 304/4.7=1 HB2 SER 24 - HG3 LYS 26 lone 3 41 - 7 - 4.3/7534=3, 7551/4.7=2 HB2 SER 24 - HG2 LYS 26 lone 3 41 - 7 - 4.3/7534=3, 7551/4.7=2 HB2 SER 24 - HG3 LYS 80 lone 2 84 - 3 - HB3 SER 46 - HG3 LYS 80 lone 2 83 - 2 - HA GLU 64 - HG3 LYS 26 lone 2 21 - 7 - ~8497=1, 3.0/8497=1 HA GLU 64 - HG2 LYS 26 lone 2 21 - 7 - ~8497=1, 3.0/8497=1 HB3 SER 46 - HG2 LYS 26 lone 1 40 - 1 - HB3 SER 46 - HG3 LYS 26 lone 1 40 - 1 - Peak 2890 from cnoeabs.peaks (1.77, 1.43, 24.40 ppm; 3.59 A): 2 out of 50 assignments used, quality = 1.00: HB2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 2.9=100 * HB2 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 2.9=100 HB2 ARG 66 - HG3 LYS 84 OK 37 92 - 41 - 2214/2.9=3, 2846/4.0=3...(19) HB2 ARG 66 - HG2 LYS 84 OK 37 92 - 41 - 2214/2.9=3, 2846/4.0=3...(19) HG2 PRO 11 - HG3 LYS 84 OK 21 98 - 21 - 2868/2.9=2, 2846/4.0=2...(6) HG2 PRO 11 - HG2 LYS 84 OK 21 98 - 21 - 2868/2.9=2, 2846/4.0=2...(6) HB2 LYS 84 - HG2 LYS 26 OK 21 41 - 51 - 2859=4, 2862/3.0=4...(22) HB2 LYS 84 - HG3 LYS 26 OK 21 41 - 51 - 2859=4, 2862/3.0=4...(22) HB2 LYS 84 - HG3 LYS 80 OK 18 84 - 22 - 2859=2, 8999/1.8=2...(10) HB3 GLU 49 - HG2 LYS 84 OK 15 99 - 15 - 8127/1.8=1, 8127=1...(5) HB3 GLU 49 - HG3 LYS 84 OK 15 99 - 15 - 8127/1.8=1, 8127=1...(5) QE MET 76 - HG3 LYS 80 OK 11 75 - 15 - 8797/3.0=6, 2565/3.8=3 HG2 PRO 11 - HG3 LYS 80 OK 11 79 - 14 - ~8940=3 HG3 ARG 25 - HG3 LYS 80 OK 11 55 - 19 - ~7539=2, ~7540=1, 7540/1.8=1 HB2 ARG 31 - HG2 LYS 84 OK 10 95 - 10 - HB2 ARG 31 - HG3 LYS 84 OK 10 95 - 10 - HB3 ARG 31 - HG3 LYS 84 OK 10 95 - 10 - HB3 ARG 31 - HG2 LYS 84 OK 10 95 - 10 - HG2 ARG 25 - HG3 LYS 80 poor 9 48 - 19 - ~7539=2, ~7540=1, 7540/1.8=1 HB3 GLU 49 - HG3 LYS 80 poor 9 81 - 11 - ~8129=2, 1.8/8125=2...(4) HB2 ARG 31 - HG3 LYS 80 poor 8 75 - 11 - HB3 ARG 31 - HG3 LYS 80 poor 8 75 - 11 - HG3 ARG 25 - HG3 LYS 84 lone 7 73 - 9 - HG3 ARG 25 - HG2 LYS 84 lone 7 73 - 9 - HB3 LYS 21 - HG3 LYS 84 lone 7 81 - 8 - 454/4.0=2, 7212/4.9=1 HB3 LYS 21 - HG2 LYS 84 lone 7 81 - 8 - 454/4.0=2, 7212/4.9=1 HG2 ARG 25 - HG2 LYS 84 lone 6 65 - 9 - HG2 ARG 25 - HG3 LYS 84 lone 6 65 - 9 - HG3 ARG 25 - HG3 LYS 26 poor 6 24 - 24 - 6281/4.7=2, 2.9/7539=2...(8) HG3 ARG 25 - HG2 LYS 26 poor 6 24 - 24 - 6281/4.7=2, 2.9/7539=2...(8) HB2 ARG 66 - HG2 LYS 26 poor 5 34 - 16 - 8999/1.8=2, ~8998=2, 8999=1 HB2 ARG 66 - HG3 LYS 26 poor 5 34 - 16 - 8999/1.8=2, ~8998=2, 8999=1 HG2 ARG 25 - HG2 LYS 26 poor 5 21 - 24 - 6281/4.7=2, 2.9/7539=2...(8) HG2 ARG 25 - HG3 LYS 26 poor 5 21 - 24 - 6281/4.7=2, 2.9/7539=2...(8) HB2 ARG 66 - HG3 LYS 80 lone 5 72 - 7 - 8999/1.8=2, ~8998=1 QE MET 76 - HG2 LYS 84 lone 3 95 - 3 - QE MET 76 - HG3 LYS 84 lone 3 95 - 3 - QE MET 76 - HG2 LYS 26 lone 2 35 - 7 - 8797/2.9=2, 6281/4.7=1 QE MET 76 - HG3 LYS 26 lone 2 35 - 7 - 8797/2.9=2, 6281/4.7=1 HB3 LYS 21 - HG3 LYS 80 lone 2 61 - 4 - 463/3.8=1, 463/3.8=1 HB3 GLU 49 - HG2 LYS 26 lone 1 39 - 4 - HB3 GLU 49 - HG3 LYS 26 lone 1 39 - 4 - HG2 PRO 11 - HG3 LYS 26 lone 1 38 - 3 - HG2 PRO 11 - HG2 LYS 26 lone 1 38 - 3 - HB2 ARG 31 - HG3 LYS 26 lone 1 35 - 3 - HB3 ARG 31 - HG3 LYS 26 lone 1 35 - 3 - HB2 ARG 31 - HG2 LYS 26 lone 1 35 - 3 - HB3 ARG 31 - HG2 LYS 26 lone 1 35 - 3 - HB3 LYS 21 - HG3 LYS 26 lone 1 28 - 3 - HB3 LYS 21 - HG2 LYS 26 lone 1 28 - 3 - Peak 2891 from cnoeabs.peaks (1.87, 1.43, 24.40 ppm; 3.62 A): 2 out of 60 assignments used, quality = 1.00: HB3 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 2.9=100 * HB3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 2.9=100 HB3 ARG 66 - HG3 LYS 84 OK 40 99 - 41 - 2870=4, 2858/2.9=3...(21) HB3 ARG 66 - HG2 LYS 84 OK 40 99 - 41 - 2871=4, 2858/2.9=3...(21) HB3 LYS 84 - HG2 LYS 26 OK 20 41 - 50 - 8998/1.8=5, 2870=4...(20) HB3 LYS 84 - HG3 LYS 26 OK 20 41 - 50 - 8998/1.8=5, 2870=4...(20) HB3 PRO 11 - HG2 LYS 84 OK 18 89 - 20 - 52/2.9=2, 2847/4.0=1...(4) HB3 PRO 11 - HG3 LYS 84 OK 18 89 - 20 - 52/2.9=2, 2847/4.0=1...(4) HB3 LYS 84 - HG3 LYS 80 OK 18 84 - 21 - 8998/1.8=2, 2870=2...(10) HB3 GLU 64 - HG2 LYS 84 OK 14 89 - 15 - 8507/4.9=2, 2119/4.0=2...(4) HB3 GLU 64 - HG3 LYS 84 OK 14 89 - 15 - 8507/4.9=2, 2119/4.0=2...(4) HB3 PRO 11 - HG3 LYS 80 poor 9 68 - 13 - ~8940=3, 53/3.0=1 HB3 ARG 66 - HG2 LYS 26 poor 6 40 - 15 - 8998/1.8=3, ~8999=2...(4) HB3 ARG 66 - HG3 LYS 26 poor 6 40 - 15 - 8998/1.8=3, ~8999=2...(4) HB3 GLU 72 - HG3 LYS 84 lone 6 100 - 6 - HB3 GLU 72 - HG2 LYS 84 lone 6 100 - 6 - HB3 ARG 66 - HG3 LYS 80 lone 5 82 - 6 - 8998/1.8=2, ~8999=1 HB2 GLN 71 - HG3 LYS 84 lone 5 99 - 5 - HB2 GLN 71 - HG2 LYS 84 lone 5 99 - 5 - HB3 GLU 72 - HG3 LYS 80 lone 4 83 - 5 - HB2 LEU 29 - HG3 LYS 84 lone 4 71 - 5 - HB2 LEU 29 - HG2 LYS 84 lone 4 71 - 5 - HB ILE 33 - HG3 LYS 84 lone 3 63 - 5 - HB ILE 33 - HG2 LYS 84 lone 3 63 - 5 - HG LEU 29 - HG2 LYS 84 lone 3 65 - 5 - HG LEU 29 - HG3 LYS 84 lone 3 65 - 5 - HB VAL 67 - HG2 LYS 84 lone 2 68 - 3 - HB VAL 67 - HG3 LYS 84 lone 2 68 - 3 - HB2 MET 59 - HG3 LYS 84 lone 2 63 - 3 - HB2 MET 59 - HG2 LYS 84 lone 2 63 - 3 - HB3 GLU 64 - HG3 LYS 80 lone 2 68 - 2 - HB2 MET 59 - HG3 LYS 80 lone 1 46 - 3 - HB3 GLU 72 - HG2 LYS 26 lone 1 41 - 3 - HB3 GLU 72 - HG3 LYS 26 lone 1 41 - 3 - HB ILE 33 - HG3 LYS 80 lone 1 46 - 3 - HB2 GLN 71 - HG3 LYS 80 lone 1 81 - 1 - HB2 HIS 4 - HG2 LYS 84 lone 1 100 - 1 - HB2 HIS 4 - HG3 LYS 84 lone 1 100 - 1 - HB2 LEU 29 - HG3 LYS 80 lone 1 52 - 2 - HB VAL 67 - HG3 LYS 80 lone 1 50 - 2 - ~8562=1 HB3 GLU 64 - HG2 LYS 26 lone 1 32 - 3 - HB3 GLU 64 - HG3 LYS 26 lone 1 32 - 3 - HB VAL 67 - HG3 LYS 26 lone 1 22 - 4 - HB VAL 67 - HG2 LYS 26 lone 1 22 - 4 - HB3 PRO 11 - HG2 LYS 26 lone 1 32 - 3 - HB3 PRO 11 - HG3 LYS 26 lone 1 32 - 3 - HG LEU 29 - HG3 LYS 80 lone 1 48 - 2 - HB2 GLN 71 - HG2 LYS 26 lone 1 39 - 2 - HB2 GLN 71 - HG3 LYS 26 lone 1 39 - 2 - HB2 HIS 4 - HG3 LYS 80 lone 1 83 - 1 - HB ILE 33 - HG3 LYS 26 lone 1 20 - 3 - HB ILE 33 - HG2 LYS 26 lone 1 20 - 3 - HB2 MET 59 - HG2 LYS 26 lone 0 20 - 2 - HB2 MET 59 - HG3 LYS 26 lone 0 20 - 2 - HB2 LEU 29 - HG3 LYS 26 lone 0 23 - 2 - HB2 LEU 29 - HG2 LYS 26 lone 0 23 - 2 - HB2 HIS 4 - HG2 LYS 26 lone 0 41 - 1 - HB2 HIS 4 - HG3 LYS 26 lone 0 41 - 1 - HG LEU 29 - HG3 LYS 26 lone 0 21 - 1 - HG LEU 29 - HG2 LYS 26 lone 0 21 - 1 - Peak 2892 from cnoeabs.peaks (1.43, 1.43, 24.40 ppm; diagonal): 3 out of 5 assignments used, quality = 1.00: HG2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 HG3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 HG3 LYS 80 + HG3 LYS 80 OK 65 65 - 100 HG2 LYS 26 - HG2 LYS 26 OK 22 22 - 100 HG3 LYS 26 - HG3 LYS 26 OK 22 22 - 100 Reference assignment not found: HG2 LYS 84 - HG3 LYS 84 Peak 2893 from cnoeabs.peaks (1.43, 1.43, 24.40 ppm; diagonal): 3 out of 5 assignments used, quality = 1.00: HG2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 * HG3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 HG3 LYS 80 + HG3 LYS 80 OK 65 65 - 100 HG2 LYS 26 - HG2 LYS 26 OK 22 22 - 100 HG3 LYS 26 - HG3 LYS 26 OK 22 22 - 100 Peak 2894 from cnoeabs.peaks (1.66, 1.43, 24.40 ppm; 3.00 A): 4 out of 50 assignments used, quality = 1.00: HD2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 3.0=100 * HD2 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 3.0=100 HD3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 3.0=100 HD3 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 3.0=100 HD3 LYS 26 - HG2 LYS 26 OK 41 41 - 100 - 3.0=100 HD3 LYS 26 - HG3 LYS 26 OK 41 41 - 100 - 3.0=100 HD2 LYS 26 - HG3 LYS 26 OK 40 40 - 100 - 3.0=100 HD2 LYS 26 - HG2 LYS 26 OK 40 40 - 100 - 3.0=100 HD3 LYS 26 - HG3 LYS 84 OK 38 100 - 38 - 2873/2.9=3, 2862/2.9=3...(16) HD3 LYS 26 - HG2 LYS 84 OK 38 100 - 38 - 2873/2.9=3, 2862/2.9=3...(16) HD2 LYS 26 - HG3 LYS 84 OK 38 100 - 38 - 2873/2.9=3, 2862/2.9=3...(16) HD2 LYS 26 - HG2 LYS 84 OK 38 100 - 38 - 2873/2.9=3, 2862/2.9=3...(16) HB2 LYS 26 - HG3 LYS 26 OK 23 23 - 100 - 2.9=100 HB2 LYS 26 - HG2 LYS 26 OK 23 23 - 100 - 2.9=100 QB ALA 77 - HG3 LYS 80 OK 23 83 - 28 - 8810/1.8=5, ~2634=4...(10) HB2 LYS 26 - HG2 LYS 84 OK 23 71 - 32 - 1.8/720=2, 709/1.8=2...(15) HB2 LYS 26 - HG3 LYS 84 OK 23 71 - 32 - 1.8/721=2, 709/1.8=2...(15) HB2 LYS 26 - HG3 LYS 80 OK 20 52 - 38 - 707/3.0=3, 708/1.8=3...(21) HD3 LYS 26 - HG3 LYS 80 OK 18 83 - 22 - 3.0/2663=2, 3.0/2663=2...(7) HD2 LYS 26 - HG3 LYS 80 OK 18 83 - 22 - 3.0/2663=2, 3.0/2663=2...(7) HD2 LYS 84 - HG3 LYS 26 OK 13 41 - 32 - 722/2.9=2, 698/4.0=2...(7) HD2 LYS 84 - HG2 LYS 26 OK 13 41 - 32 - 722/2.9=2, 698/4.0=2...(7) HD3 LYS 84 - HG2 LYS 26 OK 13 41 - 32 - 722/2.9=2, 698/4.0=2...(7) HD3 LYS 84 - HG3 LYS 26 OK 13 41 - 32 - 722/2.9=2, 698/4.0=2...(7) HD2 LYS 84 - HG3 LYS 80 OK 12 84 - 14 - HD3 LYS 84 - HG3 LYS 80 OK 12 84 - 14 - QB ALA 77 - HG2 LYS 84 lone 10 100 - 10 - 8821/7227=1, 2861/2.9=1...(4) QB ALA 77 - HG3 LYS 84 lone 10 100 - 10 - 8821/7227=1, 2861/2.9=1...(4) HG12 ILE 22 - HG2 LYS 84 lone 8 100 - 8 - HG12 ILE 22 - HG3 LYS 84 lone 8 100 - 8 - HB3 LYS 37 - HG2 LYS 84 lone 6 100 - 6 - HB3 LYS 37 - HG3 LYS 84 lone 6 100 - 6 - HB2 LYS 37 - HG2 LYS 84 lone 6 100 - 6 - HB2 LYS 37 - HG3 LYS 84 lone 6 100 - 6 - HG12 ILE 22 - HG2 LYS 26 lone 3 41 - 8 - ~572=1 HG12 ILE 22 - HG3 LYS 26 lone 3 41 - 8 - ~572=1 HB3 LYS 37 - HG3 LYS 80 lone 3 84 - 4 - HB2 LYS 37 - HG3 LYS 80 lone 3 83 - 4 - QB ALA 77 - HG2 LYS 26 lone 3 40 - 7 - 8813/2.9=1 QB ALA 77 - HG3 LYS 26 lone 3 40 - 7 - 8813/2.9=1 HB3 LYS 37 - HG2 LYS 26 lone 2 41 - 4 - HB3 LYS 37 - HG3 LYS 26 lone 2 41 - 4 - HB2 LYS 37 - HG3 LYS 26 lone 2 40 - 4 - HB2 LYS 37 - HG2 LYS 26 lone 2 40 - 4 - HB2 LYS 51 - HG2 LYS 84 lone 1 63 - 2 - HB2 LYS 51 - HG3 LYS 84 lone 1 63 - 2 - HG12 ILE 22 - HG3 LYS 80 lone 1 83 - 1 - HB2 LYS 51 - HG3 LYS 80 lone 0 46 - 1 - HB2 LYS 51 - HG3 LYS 26 lone 0 20 - 1 - HB2 LYS 51 - HG2 LYS 26 lone 0 20 - 1 - Peak 2895 from cnoeabs.peaks (1.66, 1.43, 24.40 ppm; 3.00 A): 4 out of 50 assignments used, quality = 1.00: HD3 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 3.0=100 * HD3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 3.0=100 HD2 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 3.0=100 HD2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 3.0=100 HD3 LYS 26 - HG2 LYS 26 OK 40 40 - 100 - 3.0=100 HD3 LYS 26 - HG3 LYS 26 OK 40 40 - 100 - 3.0=100 HD2 LYS 26 - HG3 LYS 26 OK 40 40 - 100 - 3.0=100 HD2 LYS 26 - HG2 LYS 26 OK 40 40 - 100 - 3.0=100 HD3 LYS 26 - HG3 LYS 84 OK 38 100 - 38 - 2873/2.9=3, 2862/2.9=3...(16) HD3 LYS 26 - HG2 LYS 84 OK 38 100 - 38 - 2873/2.9=3, 2862/2.9=3...(16) HD2 LYS 26 - HG2 LYS 84 OK 38 100 - 38 - 2873/2.9=3, 2862/2.9=3...(16) HD2 LYS 26 - HG3 LYS 84 OK 38 100 - 38 - 2873/2.9=3, 2862/2.9=3...(16) QB ALA 77 - HG3 LYS 80 OK 23 82 - 28 - 8810/1.8=5, ~2634=4...(10) HB2 LYS 26 - HG3 LYS 26 OK 22 22 - 100 - 2.9=100 HB2 LYS 26 - HG2 LYS 26 OK 22 22 - 100 - 2.9=100 HB2 LYS 26 - HG2 LYS 84 OK 22 68 - 32 - 1.8/720=2, ~721=2...(15) HB2 LYS 26 - HG3 LYS 84 OK 22 68 - 32 - 1.8/721=2, ~721=2...(15) HB2 LYS 26 - HG3 LYS 80 OK 19 50 - 37 - 707/3.0=3, 708/1.8=3...(20) HD3 LYS 26 - HG3 LYS 80 OK 18 83 - 22 - 3.0/2663=2, 3.0/2663=2...(7) HD2 LYS 26 - HG3 LYS 80 OK 18 82 - 22 - 3.0/2663=2, 3.0/2663=2...(7) HD3 LYS 84 - HG2 LYS 26 OK 13 41 - 32 - 722/2.9=2, 698/4.0=2...(7) HD3 LYS 84 - HG3 LYS 26 OK 13 41 - 32 - 722/2.9=2, 698/4.0=2...(7) HD2 LYS 84 - HG3 LYS 26 OK 13 41 - 32 - 722/2.9=2, 698/4.0=2...(7) HD2 LYS 84 - HG2 LYS 26 OK 13 41 - 32 - 722/2.9=2, 698/4.0=2...(7) HD3 LYS 84 - HG3 LYS 80 OK 12 84 - 14 - HD2 LYS 84 - HG3 LYS 80 OK 12 84 - 14 - QB ALA 77 - HG2 LYS 84 lone 10 100 - 10 - 8821/7227=1, 2862/2.9=1...(4) QB ALA 77 - HG3 LYS 84 lone 10 100 - 10 - 8821/7227=1, 2862/2.9=1...(4) HG12 ILE 22 - HG2 LYS 84 lone 8 100 - 8 - HG12 ILE 22 - HG3 LYS 84 lone 8 100 - 8 - HB3 LYS 37 - HG2 LYS 84 lone 6 100 - 6 - HB3 LYS 37 - HG3 LYS 84 lone 6 100 - 6 - HB2 LYS 37 - HG2 LYS 84 lone 6 100 - 6 - HB2 LYS 37 - HG3 LYS 84 lone 6 100 - 6 - HG12 ILE 22 - HG2 LYS 26 lone 3 41 - 8 - ~572=1 HG12 ILE 22 - HG3 LYS 26 lone 3 41 - 8 - ~572=1 HB3 LYS 37 - HG3 LYS 80 lone 3 84 - 4 - HB2 LYS 37 - HG3 LYS 80 lone 3 82 - 4 - QB ALA 77 - HG2 LYS 26 lone 3 40 - 7 - 8813/2.9=1 QB ALA 77 - HG3 LYS 26 lone 3 40 - 7 - 8813/2.9=1 HB3 LYS 37 - HG2 LYS 26 lone 2 41 - 4 - HB3 LYS 37 - HG3 LYS 26 lone 2 41 - 4 - HB2 LYS 37 - HG3 LYS 26 lone 2 40 - 4 - HB2 LYS 37 - HG2 LYS 26 lone 2 40 - 4 - HB2 LYS 51 - HG2 LYS 84 lone 1 65 - 2 - HB2 LYS 51 - HG3 LYS 84 lone 1 65 - 2 - HG12 ILE 22 - HG3 LYS 80 lone 1 84 - 1 - HB2 LYS 51 - HG3 LYS 80 lone 1 48 - 1 - HB2 LYS 51 - HG3 LYS 26 lone 0 21 - 1 - HB2 LYS 51 - HG2 LYS 26 lone 0 21 - 1 - Peak 2896 from cnoeabs.peaks (2.98, 1.43, 24.40 ppm; 3.90 A): 4 out of 30 assignments used, quality = 1.00: * HE2 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 3.6=100 HE2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 3.6=100 HE3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 3.6=100 HE3 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 3.6=100 HE2 LYS 26 - HG3 LYS 84 OK 42 100 - 42 - 2937=2, 2923/2.9=2...(23) HE2 LYS 26 - HG2 LYS 84 OK 42 100 - 42 - 2936=2, 2923/2.9=2...(23) HE3 LYS 26 - HG3 LYS 84 OK 41 98 - 42 - 2926=2, 2923/2.9=2...(23) HE3 LYS 26 - HG2 LYS 84 OK 41 98 - 42 - 2925=2, 2923/2.9=2...(23) HE2 LYS 26 - HG3 LYS 26 OK 40 40 - 100 - 3.8=100 HE2 LYS 26 - HG2 LYS 26 OK 40 40 - 100 - 3.8=100 HE3 LYS 26 - HG3 LYS 26 OK 38 38 - 100 - 3.8=100 HE3 LYS 26 - HG2 LYS 26 OK 38 38 - 100 - 3.8=100 HD2 ARG 16 - HG2 LYS 84 OK 18 83 - 22 - 1.8/245=2, 236/1.8=2...(11) HD2 ARG 16 - HG3 LYS 84 OK 18 83 - 22 - 1.8/245=2, 236/1.8=2...(11) HE2 LYS 26 - HG3 LYS 80 OK 18 82 - 22 - 3.8/2663=2, 3.8/2663=2...(5) HE2 LYS 84 - HG2 LYS 26 OK 18 41 - 43 - 724/2.9=3, ~724=2...(18) HE2 LYS 84 - HG3 LYS 26 OK 18 41 - 43 - 724/2.9=3, ~724=2...(18) HE3 LYS 84 - HG3 LYS 26 OK 18 41 - 43 - 724/2.9=3, ~724=2...(18) HE3 LYS 84 - HG2 LYS 26 OK 18 41 - 43 - 724/2.9=3, ~724=2...(18) HE3 LYS 26 - HG3 LYS 80 OK 17 79 - 22 - 3.8/2663=2, 3.8/2663=2...(5) HD2 ARG 16 - HG3 LYS 80 OK 12 63 - 19 - 236=2, 1.8/245=2...(9) HB2 ASN 34 - HG2 LYS 84 OK 12 100 - 12 - 7767/3.0=3, 7767/3.0=3...(4) HB2 ASN 34 - HG3 LYS 84 OK 12 100 - 12 - 7767/3.0=3, 7767/3.0=3...(4) HE3 LYS 84 - HG3 LYS 80 OK 11 83 - 13 - HE2 LYS 84 - HG3 LYS 80 OK 11 84 - 13 - HB2 ASN 34 - HG2 LYS 26 lone 4 41 - 9 - 7767/3.0=2, 7767/3.0=2...(4) HB2 ASN 34 - HG3 LYS 26 lone 4 41 - 9 - 7767/3.0=2, 7767/3.0=2...(4) HB2 ASN 34 - HG3 LYS 80 lone 1 84 - 1 - HD2 ARG 16 - HG2 LYS 26 lone 1 29 - 3 - HD2 ARG 16 - HG3 LYS 26 lone 1 29 - 3 - Peak 2897 from cnoeabs.peaks (2.97, 1.43, 24.40 ppm; 3.90 A): 4 out of 30 assignments used, quality = 1.00: HE3 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 3.6=100 * HE3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 3.6=100 HE2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 3.6=100 HE2 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 3.6=100 HE2 LYS 26 - HG3 LYS 84 OK 41 99 - 42 - 2937=2, 2923/2.9=2...(23) HE2 LYS 26 - HG2 LYS 84 OK 41 99 - 42 - 2936=2, 2923/2.9=2...(23) HE3 LYS 26 - HG3 LYS 84 OK 40 96 - 42 - 2926=2, 2923/2.9=2...(23) HE3 LYS 26 - HG2 LYS 84 OK 40 96 - 42 - 2925=2, 2923/2.9=2...(23) HE2 LYS 26 - HG3 LYS 26 OK 39 39 - 100 - 3.8=100 HE2 LYS 26 - HG2 LYS 26 OK 39 39 - 100 - 3.8=100 HE3 LYS 26 - HG3 LYS 26 OK 36 36 - 100 - 3.8=100 HE3 LYS 26 - HG2 LYS 26 OK 36 36 - 100 - 3.8=100 HD2 ARG 16 - HG2 LYS 84 OK 20 89 - 22 - 236/1.8=2, 1.8/245=2...(11) HD2 ARG 16 - HG3 LYS 84 OK 20 89 - 22 - 236/1.8=2, 1.8/245=2...(11) HE3 LYS 84 - HG2 LYS 26 OK 18 41 - 43 - 724/2.9=2, ~724=2...(17) HE3 LYS 84 - HG3 LYS 26 OK 18 41 - 43 - 724/2.9=2, ~724=2...(17) HE2 LYS 84 - HG3 LYS 26 OK 17 41 - 43 - 724/2.9=2, ~724=2...(17) HE2 LYS 84 - HG2 LYS 26 OK 17 41 - 43 - 724/2.9=2, ~724=2...(17) HE2 LYS 26 - HG3 LYS 80 OK 17 80 - 22 - 3.8/2663=2, 3.8/2663=2...(5) HE3 LYS 26 - HG3 LYS 80 OK 16 76 - 22 - 3.8/2663=2, 3.8/2663=2...(5) HD2 ARG 16 - HG3 LYS 80 OK 13 68 - 19 - 236=2, 1.8/245=2...(9) HB2 ASN 34 - HG2 LYS 84 OK 12 100 - 12 - 7767/3.0=3, 7767/3.0=3...(4) HB2 ASN 34 - HG3 LYS 84 OK 12 100 - 12 - 7767/3.0=3, 7767/3.0=3...(4) HE3 LYS 84 - HG3 LYS 80 OK 11 84 - 13 - HE2 LYS 84 - HG3 LYS 80 OK 11 83 - 13 - HB2 ASN 34 - HG2 LYS 26 lone 4 40 - 9 - 7767/3.0=2, 7767/3.0=2...(4) HB2 ASN 34 - HG3 LYS 26 lone 4 40 - 9 - 7767/3.0=2, 7767/3.0=2...(4) HB2 ASN 34 - HG3 LYS 80 lone 1 82 - 2 - HD2 ARG 16 - HG2 LYS 26 lone 1 32 - 3 - HD2 ARG 16 - HG3 LYS 26 lone 1 32 - 3 - Peak 2898 from cnoeabs.peaks (8.45, 1.43, 24.40 ppm; 5.52 A): 2 out of 20 assignments used, quality = 0.95: H ASP 85 + HG2 LYS 84 OK 77 100 - 78 - 2854/4.0=32, 7220/4.9=23...(8) * H ASP 85 + HG3 LYS 84 OK 77 100 - 78 - 2854/4.0=32, 7220/4.9=23...(8) H GLU 56 - HG2 LYS 84 OK 16 68 - 23 - 2865/2.9=3, 7220/4.9=3...(9) H GLU 56 - HG3 LYS 84 OK 16 68 - 23 - 2865/2.9=3, 7220/4.9=3...(9) H ARG 31 - HG2 LYS 84 OK 16 76 - 20 - 2865/2.9=4, 2876/2.9=4...(4) H ARG 31 - HG3 LYS 84 OK 16 76 - 20 - 2865/2.9=4, 2876/2.9=4...(4) H ARG 63 - HG3 LYS 84 OK 12 68 - 18 - 7220/4.9=3, 2876/2.9=3...(6) H ARG 63 - HG2 LYS 84 OK 12 68 - 18 - 7220/4.9=3, 2876/2.9=3...(6) H ARG 63 - HG3 LYS 80 OK 11 50 - 21 - 8490/1.8=5, 4.6/2669=4...(7) H GLU 56 - HG3 LYS 80 OK 10 50 - 21 - 6738/3.0=3, 4.2/8881=2...(8) H ARG 31 - HG3 LYS 80 poor 10 57 - 16 - 6372/3.0=2, ~2692=2...(7) H ASP 85 - HG3 LYS 80 poor 9 84 - 11 - 4.6/2860=2, 4.6/2871=2...(5) H ASP 85 - HG3 LYS 26 poor 9 41 - 22 - 3.6/2848=4, 4.6/2860=3...(8) H ASP 85 - HG2 LYS 26 poor 9 41 - 22 - 3.6/2848=4, 4.6/2860=3...(8) H ARG 63 - HG2 LYS 26 poor 3 22 - 14 - 8490/1.8=3, 8490=2...(5) H ARG 63 - HG3 LYS 26 poor 3 22 - 14 - 8490/1.8=3, 8490=2...(5) H GLU 56 - HG2 LYS 26 poor 3 22 - 14 - 6738/2.9=2, ~8312=2...(6) H GLU 56 - HG3 LYS 26 poor 3 22 - 14 - 6738/2.9=2, ~8312=2...(6) H ARG 31 - HG2 LYS 26 lone 1 25 - 5 - H ARG 31 - HG3 LYS 26 lone 1 25 - 5 - Peak 2899 from cnoeabs.peaks (8.20, 1.66, 28.90 ppm; 5.09 A): 2 out of 35 assignments used, quality = 0.99: * H LYS 84 + HD2 LYS 84 OK 92 100 - 92 - 5.7=71, 7212/3.7=19...(15) H LYS 84 + HD3 LYS 84 OK 92 100 - 92 - 5.7=71, 7212/3.7=19...(15) H LYS 84 - HD3 LYS 26 OK 39 100 - 39 - 3.0/2851=6, 4.0/2862=5...(16) H LYS 84 - HD2 LYS 26 OK 39 100 - 39 - 3.0/2851=6, 4.0/2862=5...(16) H LEU 20 - HG12 ILE 22 OK 35 90 - 39 - 6199/4.6=9, 6169/2.1=7...(8) H GLY 52 - HG12 ILE 22 OK 33 99 - 33 - 6665/4.6=10, 4.5/560=6...(7) HE22 GLN 71 - HD2 LYS 84 OK 29 83 - 35 - 8692/3.0=4, 8692/3.0=4...(14) HE22 GLN 71 - HD3 LYS 84 OK 29 83 - 35 - 8692/3.0=4, 8692/3.0=4...(14) H ARG 66 - HD2 LYS 84 OK 24 98 - 24 - 6902/3.7=6, 6901/3.7=5...(7) H ARG 66 - HD3 LYS 84 OK 24 98 - 24 - 6902/3.7=6, 6901/3.7=5...(7) HE22 GLN 71 - HD3 LYS 26 OK 23 82 - 28 - 8692/3.0=4, 8692/3.0=4...(9) HE22 GLN 71 - HD2 LYS 26 OK 23 82 - 28 - 8692/3.0=4, 8692/3.0=4...(9) H VAL 53 - HG12 ILE 22 OK 18 61 - 29 - 3.0/8206=5, 6692/4.6=4...(8) HE22 GLN 71 - HG12 ILE 22 OK 15 80 - 18 - 8709/8987=3, ~8704=2...(6) H ARG 66 - HD3 LYS 26 OK 14 98 - 14 - 8540/3.0=4, 8540/3.0=4 H ARG 66 - HD2 LYS 26 OK 14 98 - 14 - 8540/3.0=4, 8540/3.0=4 H GLY 52 - HD3 LYS 84 OK 13 100 - 13 - 4.6/8203=2, 4.5/560=1 H GLY 52 - HD2 LYS 84 OK 13 100 - 13 - 4.6/8203=2, 4.5/560=1 H VAL 53 - HD2 LYS 84 OK 13 63 - 21 - 3.0/8206=3, 4.0/8228=3...(7) H VAL 53 - HD3 LYS 84 OK 13 63 - 21 - 3.0/8206=3, 4.0/8228=3...(7) H LEU 20 - HD3 LYS 84 OK 13 92 - 14 - 6157/5.4=2, 9050/3.0=2...(5) H LEU 20 - HD2 LYS 84 OK 13 92 - 14 - 6157/5.4=2, 9050/3.0=2...(5) H THR 30 - HD2 LYS 84 OK 11 90 - 11 - 2866/3.7=1, 2855/3.7=1...(4) H THR 30 - HD3 LYS 84 OK 11 90 - 11 - 2866/3.7=1, 2855/3.7=1...(4) H THR 30 - HG12 ILE 22 OK 10 88 - 12 - 6358/1.8=2, 3.0/2462=1 H VAL 53 - HD3 LYS 26 poor 10 62 - 16 - 3.0/8206=2, 4.0/8228=2...(6) H VAL 53 - HD2 LYS 26 poor 10 62 - 16 - 3.0/8206=2, 4.0/8228=2...(6) H LYS 84 - HG12 ILE 22 lone 9 99 - 9 - 6199/4.6=3 H LEU 20 - HD3 LYS 26 lone 7 91 - 8 - H LEU 20 - HD2 LYS 26 lone 7 91 - 8 - H GLY 52 - HD3 LYS 26 lone 7 100 - 7 - 4.6/8203=1 H GLY 52 - HD2 LYS 26 lone 7 100 - 7 - 4.6/8203=1 H ARG 66 - HG12 ILE 22 lone 7 96 - 7 - 6199/4.6=3 H THR 30 - HD3 LYS 26 lone 6 90 - 7 - 6274/6.0=2 H THR 30 - HD2 LYS 26 lone 6 90 - 7 - 6274/6.0=2 Peak 2900 from cnoeabs.peaks (4.35, 1.66, 28.90 ppm; 4.05 A): 4 out of 35 assignments used, quality = 0.99: * HA LYS 84 + HD2 LYS 84 OK 81 100 - 81 - 5.4=42, 2849/3.0=10...(22) HA LYS 84 + HD3 LYS 84 OK 81 100 - 81 - 5.4=42, 2849/3.0=10...(22) HA LYS 84 + HD3 LYS 26 OK 50 100 - 50 - 2851=6, 2851/1.8=5...(26) HA LYS 84 + HD2 LYS 26 OK 50 100 - 50 - 2851=6, 2851/1.8=5...(26) HA ASP 18 - HG12 ILE 22 OK 41 96 - 43 - ~7487=16, ~7488=10...(9) HB2 SER 24 - HG12 ILE 22 OK 21 99 - 22 - 615/3.8=5, 7526/1.8=4...(7) HA MET 27 - HD3 LYS 26 OK 17 62 - 28 - 4.8/698=5, 2.9/6301=5...(9) HA MET 27 - HD2 LYS 26 OK 17 62 - 28 - 4.8/698=5, 2.9/6301=5...(9) HA ASP 18 - HD2 LYS 84 OK 12 97 - 12 - 7352/5.7=2, 311/3.7=2 HA ASP 18 - HD3 LYS 84 OK 11 97 - 12 - 7352/5.7=2, 311/3.7=2 HA VAL 69 - HD3 LYS 26 poor 10 84 - 11 - 8607/3.0=2, 8607/3.0=2...(4) HA VAL 69 - HD2 LYS 26 poor 9 84 - 11 - 8607/3.0=2, 8607/3.0=2...(4) HA MET 27 - HD3 LYS 84 poor 8 63 - 13 - 4.8/699=2, 2.9/6301=2...(4) HA MET 27 - HD2 LYS 84 poor 8 63 - 13 - 4.8/699=2, 2.9/6301=2...(4) HA GLU 64 - HD2 LYS 84 poor 8 65 - 12 - 2867/3.7=2, 2856/3.7=2 HA GLU 64 - HD3 LYS 84 poor 8 65 - 12 - 2867/3.7=2, 2856/3.7=2 HB2 SER 24 - HD3 LYS 26 lone 7 100 - 7 - 4.3/7533=2, 7551/6.0=2 HB2 SER 24 - HD2 LYS 26 lone 7 100 - 7 - 4.3/7533=2, 7551/6.0=2 HB2 SER 24 - HD2 LYS 84 lone 6 100 - 6 - HB2 SER 24 - HD3 LYS 84 lone 6 100 - 6 - HA MET 27 - HG12 ILE 22 lone 6 61 - 10 - ~7574=2, ~7579=1...(4) HA LYS 84 - HG12 ILE 22 lone 6 99 - 6 - 6197/4.6=2 HB3 SER 46 - HD2 LYS 84 lone 6 100 - 6 - 2856/3.7=2, 2867/3.7=1 HB3 SER 46 - HD3 LYS 84 lone 6 100 - 6 - 2856/3.7=2, 2867/3.7=1 HA ASP 18 - HD3 LYS 26 lone 6 97 - 6 - HA ASP 18 - HD2 LYS 26 lone 6 97 - 6 - HA VAL 69 - HD3 LYS 84 lone 5 85 - 5 - HA VAL 69 - HD2 LYS 84 lone 5 85 - 5 - HA GLU 64 - HD3 LYS 26 lone 4 65 - 5 - HA GLU 64 - HD2 LYS 26 lone 4 65 - 5 - HA VAL 69 - HG12 ILE 22 lone 3 82 - 3 - 6197/4.6=2 HB3 SER 46 - HG12 ILE 22 lone 2 99 - 2 - HA GLU 64 - HG12 ILE 22 lone 2 63 - 3 - HB3 SER 46 - HD3 LYS 26 lone 1 100 - 1 - HB3 SER 46 - HD2 LYS 26 lone 1 100 - 1 - Peak 2901 from cnoeabs.peaks (1.77, 1.66, 28.90 ppm; 3.28 A): 4 out of 50 assignments used, quality = 0.99: * HB2 LYS 84 + HD2 LYS 84 OK 85 100 - 85 - 3.7=67, 1.8/2873=8...(24) HB2 LYS 84 + HD3 LYS 84 OK 85 100 - 85 - 3.7=67, 1.8/2873=8...(24) HB2 LYS 84 + HD3 LYS 26 OK 46 100 - 46 - 2862=5, 1.8/2873=4...(22) HB2 LYS 84 + HD2 LYS 26 OK 46 100 - 46 - 2862=5, 1.8/2873=4...(22) HB3 LYS 21 - HG12 ILE 22 OK 20 78 - 26 - 4.6/6214=5, 456/3.8=4...(11) HB2 ARG 66 - HD2 LYS 84 OK 17 92 - 19 - 2214/3.7=2, 7212/5.7=2...(10) HB2 ARG 66 - HD3 LYS 84 OK 17 92 - 19 - 2214/3.7=2, 7212/5.7=2...(10) HG3 ARG 25 - HG12 ILE 22 OK 14 71 - 20 - ~7546=5, ~7543=3...(9) HG2 ARG 25 - HG12 ILE 22 OK 13 63 - 20 - ~7546=5, ~7543=3...(9) HB2 ARG 66 - HD3 LYS 26 poor 10 91 - 10 - 8999/3.0=2, 8999/3.0=2 HB2 ARG 66 - HD2 LYS 26 poor 10 91 - 10 - 8999/3.0=2, 8999/3.0=2 HG3 ARG 25 - HD3 LYS 26 poor 8 73 - 12 - 6281/6.0=1, ~7539=1...(5) HG3 ARG 25 - HD2 LYS 26 poor 8 73 - 12 - 6281/6.0=1, ~7539=1...(5) HG2 PRO 11 - HD2 LYS 84 lone 8 98 - 8 - 2868/3.7=1 HG2 PRO 11 - HD3 LYS 84 lone 8 98 - 8 - 2868/3.7=1 HG2 ARG 25 - HD3 LYS 26 poor 7 65 - 12 - 6281/6.0=1, ~7539=1...(5) HG2 ARG 25 - HD2 LYS 26 poor 7 65 - 12 - 6281/6.0=1, ~7539=1...(5) HB3 GLU 49 - HD3 LYS 84 lone 7 99 - 7 - HB3 GLU 49 - HD2 LYS 84 lone 7 99 - 7 - HB3 LYS 21 - HD2 LYS 84 lone 5 81 - 6 - 4.6/6214=1, 454/5.4=1 HB3 LYS 21 - HD3 LYS 84 lone 5 81 - 6 - 4.6/6214=1, 454/5.4=1 HG2 PRO 11 - HG12 ILE 22 lone 5 96 - 5 - HB2 ARG 31 - HD2 LYS 84 lone 4 95 - 5 - HB3 ARG 31 - HD2 LYS 84 lone 4 95 - 5 - HB3 ARG 31 - HD3 LYS 84 lone 4 94 - 5 - HB2 ARG 31 - HD3 LYS 84 lone 4 94 - 5 - QE MET 76 - HD3 LYS 26 lone 4 94 - 4 - 8797/3.7=2 QE MET 76 - HD2 LYS 26 lone 4 94 - 4 - 8797/3.7=2 HG3 ARG 25 - HD2 LYS 84 lone 4 73 - 5 - HG3 ARG 25 - HD3 LYS 84 lone 4 73 - 5 - HG2 ARG 25 - HD2 LYS 84 lone 3 65 - 5 - HG2 ARG 25 - HD3 LYS 84 lone 3 65 - 5 - HB2 LYS 84 - HG12 ILE 22 lone 3 99 - 3 - QE MET 76 - HG12 ILE 22 lone 3 92 - 3 - HB3 ARG 31 - HG12 ILE 22 lone 3 92 - 3 - HB2 ARG 31 - HG12 ILE 22 lone 3 92 - 3 - HB3 LYS 21 - HD3 LYS 26 lone 3 80 - 3 - 4.6/6214=1 HB3 LYS 21 - HD2 LYS 26 lone 3 80 - 3 - 4.6/6214=1 HB3 GLU 49 - HD3 LYS 26 lone 3 99 - 3 - HB3 GLU 49 - HD2 LYS 26 lone 3 99 - 3 - HG2 PRO 11 - HD3 LYS 26 lone 2 98 - 2 - HG2 PRO 11 - HD2 LYS 26 lone 2 98 - 2 - HB3 GLU 49 - HG12 ILE 22 lone 2 98 - 2 - QE MET 76 - HD2 LYS 84 lone 2 95 - 2 - QE MET 76 - HD3 LYS 84 lone 2 94 - 2 - HB2 ARG 31 - HD3 LYS 26 lone 2 94 - 2 - HB3 ARG 31 - HD3 LYS 26 lone 2 94 - 2 - HB2 ARG 31 - HD2 LYS 26 lone 2 94 - 2 - HB3 ARG 31 - HD2 LYS 26 lone 2 94 - 2 - HB2 ARG 66 - HG12 ILE 22 lone 1 90 - 2 - Peak 2902 from cnoeabs.peaks (1.87, 1.66, 28.90 ppm; 3.66 A): 4 out of 60 assignments used, quality = 1.00: * HB3 LYS 84 + HD2 LYS 84 OK 98 100 - 98 - 3.7=94, 2873/1.8=10...(28) HB3 LYS 84 + HD3 LYS 84 OK 98 100 - 98 - 3.7=94, 2873/1.8=10...(28) HB3 LYS 84 + HD3 LYS 26 OK 54 100 - 54 - 2873=6, 1.8/2862=5...(24) HB3 LYS 84 + HD2 LYS 26 OK 54 100 - 54 - 2873=6, 1.8/2862=5...(24) HB3 ARG 66 - HD2 LYS 84 OK 22 99 - 23 - 2858/3.7=3, 2891/3.0=2...(12) HB3 ARG 66 - HD3 LYS 84 OK 22 99 - 23 - 2858/3.7=3, 2880/3.0=2...(12) HB3 ARG 66 - HD3 LYS 26 OK 12 99 - 12 - 8998/3.0=2, 8998/3.0=2, ~8999=1 HB3 ARG 66 - HD2 LYS 26 OK 12 99 - 12 - 8998/3.0=2, 8998/3.0=2, ~8999=1 HB3 PRO 11 - HD2 LYS 84 lone 9 89 - 10 - 52/3.7=2 HB3 PRO 11 - HD3 LYS 84 lone 9 89 - 10 - 52/3.7=2 HB3 GLU 64 - HD2 LYS 84 lone 8 89 - 9 - 8507/5.7=2, 2119/5.4=1 HB3 GLU 64 - HD3 LYS 84 lone 8 89 - 9 - 8507/5.7=2, 2119/5.4=1 HB2 GLN 71 - HD3 LYS 84 lone 7 99 - 7 - 4.6/8689=1, 4.6/8687=1 HB2 GLN 71 - HD2 LYS 84 lone 7 99 - 7 - 4.6/8689=1, 4.6/8687=1 HB2 LEU 29 - HG12 ILE 22 lone 6 68 - 8 - ~883=1, 875/1.8=1 HG LEU 29 - HG12 ILE 22 lone 5 63 - 8 - 891/1.8=1, ~581=1, 2.1/565=1 HB2 GLN 71 - HD3 LYS 26 lone 5 99 - 5 - 4.6/8689=1, 4.6/8687=1 HB2 GLN 71 - HD2 LYS 26 lone 5 99 - 5 - 4.6/8689=1, 4.6/8687=1 HB3 GLU 72 - HD3 LYS 84 lone 4 100 - 4 - HB3 GLU 72 - HD2 LYS 84 lone 4 100 - 4 - HB3 PRO 11 - HG12 ILE 22 lone 4 86 - 5 - HB ILE 33 - HG12 ILE 22 lone 4 61 - 6 - ~7498=2 HB2 GLN 71 - HG12 ILE 22 lone 4 98 - 4 - HB ILE 33 - HD3 LYS 84 lone 3 63 - 5 - 4.4/7766=2 HB ILE 33 - HD2 LYS 84 lone 3 63 - 5 - 4.4/7766=2 HB3 LYS 84 - HG12 ILE 22 lone 3 99 - 3 - HB3 GLU 72 - HD3 LYS 26 lone 3 100 - 3 - HB3 GLU 72 - HD2 LYS 26 lone 3 100 - 2 - HB2 LEU 29 - HD2 LYS 84 lone 2 71 - 3 - HB2 LEU 29 - HD3 LYS 84 lone 2 71 - 3 - HB ILE 33 - HD3 LYS 26 lone 2 62 - 4 - 4.4/7766=1 HB ILE 33 - HD2 LYS 26 lone 2 62 - 4 - 4.4/7766=1 HB3 PRO 11 - HD3 LYS 26 lone 2 88 - 2 - HB3 PRO 11 - HD2 LYS 26 lone 2 88 - 2 - HG LEU 29 - HD2 LYS 84 lone 2 65 - 3 - HG LEU 29 - HD3 LYS 84 lone 2 65 - 3 - HB3 GLU 64 - HD2 LYS 26 lone 2 88 - 2 - HB3 GLU 64 - HD3 LYS 26 lone 2 88 - 2 - HB3 GLU 72 - HG12 ILE 22 lone 1 99 - 1 - HB3 ARG 66 - HG12 ILE 22 lone 1 98 - 1 - HB2 MET 59 - HD2 LYS 84 lone 1 63 - 2 - HB2 MET 59 - HD3 LYS 84 lone 1 63 - 2 - HB VAL 67 - HD2 LYS 84 lone 1 68 - 2 - HB VAL 67 - HD3 LYS 84 lone 1 68 - 2 - HB VAL 67 - HD3 LYS 26 lone 1 68 - 2 - HB VAL 67 - HD2 LYS 26 lone 1 67 - 2 - HB2 LEU 29 - HD3 LYS 26 lone 1 70 - 1 - HB3 GLU 64 - HG12 ILE 22 lone 1 86 - 1 - HB2 LEU 29 - HD2 LYS 26 lone 1 70 - 1 - HB2 HIS 4 - HD2 LYS 84 lone 1 100 - 1 - HB2 HIS 4 - HD3 LYS 84 lone 1 100 - 1 - HG LEU 29 - HD3 LYS 26 lone 1 65 - 1 - HB2 MET 59 - HG12 ILE 22 lone 1 61 - 1 - HG LEU 29 - HD2 LYS 26 lone 1 65 - 1 - HB2 HIS 4 - HG12 ILE 22 lone 1 99 - 1 - HB2 MET 59 - HD3 LYS 26 lone 1 62 - 1 - HB2 MET 59 - HD2 LYS 26 lone 1 62 - 1 - HB2 HIS 4 - HD3 LYS 26 lone 1 100 - 1 - HB2 HIS 4 - HD2 LYS 26 lone 1 100 - 1 - HB VAL 67 - HG12 ILE 22 lone 1 66 - 1 - Peak 2903 from cnoeabs.peaks (1.43, 1.66, 28.90 ppm; 2.84 A): 8 out of 40 assignments used, quality = 1.00: HG3 LYS 84 + HD2 LYS 84 OK 92 100 - 92 - 3.0=87, 2.9/2873=4...(15) * HG2 LYS 84 + HD2 LYS 84 OK 92 100 - 92 - 3.0=87, 2.9/2873=4...(15) HG2 LYS 84 + HD3 LYS 84 OK 92 100 - 92 - 3.0=87, 2.9/2873=4...(15) HG3 LYS 84 + HD3 LYS 84 OK 92 100 - 92 - 3.0=87, 2.9/2873=4...(15) HG3 LYS 26 + HD3 LYS 26 OK 62 68 - 92 - 3.0=89, 2.9/722=5...(11) HG2 LYS 26 + HD3 LYS 26 OK 62 68 - 92 - 3.0=89, 2.9/722=5...(11) HG3 LYS 26 + HD2 LYS 26 OK 62 67 - 92 - 3.0=89, 2.9/722=5...(11) HG2 LYS 26 + HD2 LYS 26 OK 62 67 - 92 - 3.0=89, 2.9/722=5...(11) HG2 LYS 84 - HD3 LYS 26 OK 33 100 - 33 - 2.9/2873=2, 2.9/2862=2...(12) HG3 LYS 84 - HD3 LYS 26 OK 33 100 - 33 - 2.9/2873=2, 2.9/2862=2...(12) HG2 LYS 84 - HD2 LYS 26 OK 33 100 - 33 - 2.9/2873=2, 2.9/2862=2...(12) HG3 LYS 84 - HD2 LYS 26 OK 33 100 - 33 - 2.9/2873=2, 2.9/2862=2...(12) HG3 LYS 26 - HD3 LYS 84 OK 19 68 - 28 - 2.9/722=2, 4.0/698=1...(4) HG2 LYS 26 - HD3 LYS 84 OK 19 68 - 28 - 2.9/722=2, 4.0/698=1...(4) HG2 LYS 26 - HD2 LYS 84 OK 19 68 - 28 - 2.9/722=2, 4.0/698=1...(4) HG3 LYS 26 - HD2 LYS 84 OK 19 68 - 28 - 2.9/722=2, 4.0/698=1...(4) HG3 LYS 80 - HD3 LYS 26 OK 17 84 - 21 - 2673/3.0=2, 2673/3.0=2...(6) HG3 LYS 80 - HD2 LYS 26 OK 17 84 - 21 - 2673/3.0=2, 2673/3.0=2...(6) QB ALA 39 - HG12 ILE 22 OK 15 97 - 15 - 7943/2.1=2, ~583=2...(9) HB3 ARG 16 - HD2 LYS 84 OK 10 78 - 13 - 3.0/7296=1, 212/3.0=1...(4) HB3 ARG 16 - HD3 LYS 84 OK 10 78 - 13 - 3.0/7296=1, 212/3.0=1...(4) HG3 LYS 80 - HD3 LYS 84 poor 10 85 - 12 - HG3 LYS 80 - HD2 LYS 84 poor 10 85 - 12 - HG3 LYS 84 - HG12 ILE 22 lone 7 99 - 7 - HG2 LYS 84 - HG12 ILE 22 lone 7 99 - 7 - HB3 ARG 16 - HG12 ILE 22 lone 5 76 - 7 - ~7498=1 HG LEU 35 - HD2 LYS 84 lone 5 95 - 5 - HG LEU 35 - HD3 LYS 84 lone 5 94 - 5 - HG2 LYS 26 - HG12 ILE 22 lone 5 66 - 7 - HG3 LYS 26 - HG12 ILE 22 lone 5 66 - 7 - HG LEU 35 - HG12 ILE 22 lone 4 92 - 5 - HB3 ARG 16 - HD3 LYS 26 lone 4 78 - 5 - HB3 ARG 16 - HD2 LYS 26 lone 4 77 - 5 - QB ALA 39 - HD3 LYS 84 lone 4 99 - 4 - QB ALA 39 - HD2 LYS 84 lone 4 99 - 4 - HG LEU 35 - HD3 LYS 26 lone 3 94 - 3 - HG LEU 35 - HD2 LYS 26 lone 3 94 - 3 - QB ALA 39 - HD3 LYS 26 lone 2 98 - 2 - QB ALA 39 - HD2 LYS 26 lone 2 98 - 2 - HG3 LYS 80 - HG12 ILE 22 lone 1 82 - 1 - Peak 2904 from cnoeabs.peaks (1.43, 1.66, 28.90 ppm; 2.84 A): 8 out of 40 assignments used, quality = 1.00: * HG3 LYS 84 + HD2 LYS 84 OK 92 100 - 92 - 3.0=87, 2.9/2873=4...(15) HG2 LYS 84 + HD2 LYS 84 OK 92 100 - 92 - 3.0=87, 2.9/2873=4...(15) HG2 LYS 84 + HD3 LYS 84 OK 92 100 - 92 - 3.0=87, 2.9/2873=4...(15) HG3 LYS 84 + HD3 LYS 84 OK 92 100 - 92 - 3.0=87, 2.9/2873=4...(15) HG3 LYS 26 + HD3 LYS 26 OK 62 68 - 92 - 3.0=89, 2.9/722=5...(11) HG2 LYS 26 + HD3 LYS 26 OK 62 68 - 92 - 3.0=89, 2.9/722=5...(11) HG3 LYS 26 + HD2 LYS 26 OK 62 67 - 92 - 3.0=89, 2.9/722=5...(11) HG2 LYS 26 + HD2 LYS 26 OK 62 67 - 92 - 3.0=89, 2.9/722=5...(11) HG2 LYS 84 - HD3 LYS 26 OK 33 100 - 33 - 2.9/2873=2, 2.9/2862=2...(12) HG3 LYS 84 - HD3 LYS 26 OK 33 100 - 33 - 2.9/2873=2, 2.9/2862=2...(12) HG2 LYS 84 - HD2 LYS 26 OK 33 100 - 33 - 2.9/2873=2, 2.9/2862=2...(12) HG3 LYS 84 - HD2 LYS 26 OK 33 100 - 33 - 2.9/2873=2, 2.9/2862=2...(12) HG3 LYS 26 - HD3 LYS 84 OK 19 68 - 28 - 2.9/722=2, 4.0/698=1...(4) HG2 LYS 26 - HD3 LYS 84 OK 19 68 - 28 - 2.9/722=2, 4.0/698=1...(4) HG2 LYS 26 - HD2 LYS 84 OK 19 68 - 28 - 2.9/722=2, 4.0/698=1...(4) HG3 LYS 26 - HD2 LYS 84 OK 19 68 - 28 - 2.9/722=2, 4.0/698=1...(4) HG3 LYS 80 - HD3 LYS 26 OK 17 84 - 21 - 2673/3.0=2, 2673/3.0=2...(6) HG3 LYS 80 - HD2 LYS 26 OK 17 84 - 21 - 2673/3.0=2, 2673/3.0=2...(6) QB ALA 39 - HG12 ILE 22 OK 15 97 - 15 - 7943/2.1=2, ~583=2...(9) HB3 ARG 16 - HD2 LYS 84 OK 10 78 - 13 - 3.0/7296=1, 212/3.0=1...(4) HB3 ARG 16 - HD3 LYS 84 OK 10 78 - 13 - 3.0/7296=1, 212/3.0=1...(4) HG3 LYS 80 - HD3 LYS 84 poor 10 85 - 12 - HG3 LYS 80 - HD2 LYS 84 poor 10 85 - 12 - HG3 LYS 84 - HG12 ILE 22 lone 7 99 - 7 - HG2 LYS 84 - HG12 ILE 22 lone 7 99 - 7 - HB3 ARG 16 - HG12 ILE 22 lone 5 76 - 7 - ~7498=1 HG LEU 35 - HD2 LYS 84 lone 5 95 - 5 - HG LEU 35 - HD3 LYS 84 lone 5 94 - 5 - HG2 LYS 26 - HG12 ILE 22 lone 5 66 - 7 - HG3 LYS 26 - HG12 ILE 22 lone 5 66 - 7 - HG LEU 35 - HG12 ILE 22 lone 4 92 - 5 - HB3 ARG 16 - HD3 LYS 26 lone 4 78 - 5 - HB3 ARG 16 - HD2 LYS 26 lone 4 77 - 5 - QB ALA 39 - HD3 LYS 84 lone 4 99 - 4 - QB ALA 39 - HD2 LYS 84 lone 4 99 - 4 - HG LEU 35 - HD3 LYS 26 lone 3 94 - 3 - HG LEU 35 - HD2 LYS 26 lone 3 94 - 3 - QB ALA 39 - HD3 LYS 26 lone 2 98 - 2 - QB ALA 39 - HD2 LYS 26 lone 2 98 - 2 - HG3 LYS 80 - HG12 ILE 22 lone 1 82 - 1 - Peak 2905 from cnoeabs.peaks (1.66, 1.66, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 HD3 LYS 84 + HD3 LYS 84 OK 100 100 - 100 HD3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 HD2 LYS 26 + HD2 LYS 26 OK 100 100 - 100 HG12 ILE 22 + HG12 ILE 22 OK 99 99 - 100 Peak 2906 from cnoeabs.peaks (1.66, 1.66, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 HD3 LYS 84 + HD3 LYS 84 OK 100 100 - 100 HD3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 HD2 LYS 26 + HD2 LYS 26 OK 99 99 - 100 HG12 ILE 22 + HG12 ILE 22 OK 99 99 - 100 Reference assignment not found: HD3 LYS 84 - HD2 LYS 84 Peak 2907 from cnoeabs.peaks (2.98, 1.66, 28.90 ppm; 3.04 A): 8 out of 30 assignments used, quality = 1.00: * HE2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 - 3.0=100 HE2 LYS 84 + HD3 LYS 84 OK 100 100 - 100 - 3.0=100 HE3 LYS 84 + HD2 LYS 84 OK 100 100 - 100 - 3.0=100 HE3 LYS 84 + HD3 LYS 84 OK 100 100 - 100 - 3.0=100 HE2 LYS 26 + HD3 LYS 26 OK 99 99 - 100 - 3.0=100 HE2 LYS 26 + HD2 LYS 26 OK 99 99 - 100 - 3.0=100 HE3 LYS 26 + HD3 LYS 26 OK 98 98 - 100 - 3.0=100 HE3 LYS 26 + HD2 LYS 26 OK 98 98 - 100 - 3.0=100 HE3 LYS 84 - HD3 LYS 26 OK 21 100 - 21 - 4.8/2862=1, 4.8/2873=1 HE2 LYS 84 - HD3 LYS 26 OK 21 100 - 21 - 4.8/2862=1, 4.8/2873=1 HE3 LYS 84 - HD2 LYS 26 OK 21 100 - 21 - 4.8/2862=1, 4.8/2873=1 HE2 LYS 84 - HD2 LYS 26 OK 21 100 - 21 - 4.8/2862=1, 4.8/2873=1 HE2 LYS 26 - HD3 LYS 84 OK 17 100 - 17 - 5.0/723=1 HE2 LYS 26 - HD2 LYS 84 OK 17 100 - 17 - 5.0/723=1 HE3 LYS 26 - HD3 LYS 84 OK 17 98 - 17 - 5.0/723=1 HE3 LYS 26 - HD2 LYS 84 OK 17 98 - 17 - 5.0/723=1 HB2 ASN 34 - HD3 LYS 84 OK 16 100 - 16 - 7767/1.8=2, 7767=2...(7) HB2 ASN 34 - HD2 LYS 84 OK 16 100 - 16 - 7767/1.8=2, 7767=2...(7) HB2 ASN 34 - HD3 LYS 26 OK 13 100 - 13 - 7767=1, 7767/1.8=1...(6) HB2 ASN 34 - HD2 LYS 26 OK 13 100 - 13 - 7767/1.8=2, 7767=1...(6) HD2 ARG 16 - HD3 LYS 84 OK 12 83 - 14 - 3.0/7296=2, ~248=2, ~7296=1 HD2 ARG 16 - HD2 LYS 84 OK 12 83 - 14 - 3.0/7296=2, ~248=2, ~7296=1 HE2 LYS 26 - HG12 ILE 22 lone 8 98 - 8 - ~572=1 HE3 LYS 26 - HG12 ILE 22 lone 7 96 - 8 - ~572=1 HE2 LYS 84 - HG12 ILE 22 lone 7 99 - 7 - HE3 LYS 84 - HG12 ILE 22 lone 7 99 - 7 - HD2 ARG 16 - HG12 ILE 22 lone 5 80 - 7 - ~7498=1 HD2 ARG 16 - HD2 LYS 26 lone 4 82 - 4 - HD2 ARG 16 - HD3 LYS 26 lone 4 82 - 4 - HB2 ASN 34 - HG12 ILE 22 lone 2 99 - 2 - Peak 2908 from cnoeabs.peaks (2.97, 1.66, 28.90 ppm; 3.04 A): 8 out of 30 assignments used, quality = 1.00: * HE3 LYS 84 + HD2 LYS 84 OK 100 100 - 100 - 3.0=100 HE3 LYS 84 + HD3 LYS 84 OK 100 100 - 100 - 3.0=100 HE2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 - 3.0=100 HE2 LYS 84 + HD3 LYS 84 OK 100 100 - 100 - 3.0=100 HE2 LYS 26 + HD3 LYS 26 OK 98 98 - 100 - 3.0=100 HE2 LYS 26 + HD2 LYS 26 OK 98 98 - 100 - 3.0=100 HE3 LYS 26 + HD3 LYS 26 OK 95 95 - 100 - 3.0=100 HE3 LYS 26 + HD2 LYS 26 OK 95 95 - 100 - 3.0=100 HE3 LYS 84 - HD3 LYS 26 OK 21 100 - 21 - 4.8/2862=1, 4.8/2873=1 HE3 LYS 84 - HD2 LYS 26 OK 21 100 - 21 - 4.8/2862=1, 4.8/2873=1 HE2 LYS 84 - HD3 LYS 26 OK 21 100 - 21 - 4.8/2862=1, 4.8/2873=1 HE2 LYS 84 - HD2 LYS 26 OK 21 100 - 21 - 4.8/2862=1, 4.8/2873=1 HE2 LYS 26 - HD3 LYS 84 OK 17 99 - 17 - 5.0/723=1 HE2 LYS 26 - HD2 LYS 84 OK 17 99 - 17 - 5.0/723=1 HE3 LYS 26 - HD3 LYS 84 OK 17 96 - 17 - 5.0/723=1 HE3 LYS 26 - HD2 LYS 84 OK 17 96 - 17 - 5.0/723=1 HB2 ASN 34 - HD3 LYS 84 OK 16 100 - 16 - 7767/1.8=2, 7767=2...(7) HB2 ASN 34 - HD2 LYS 84 OK 16 100 - 16 - 7767/1.8=2, 7767=2...(7) HB2 ASN 34 - HD3 LYS 26 OK 13 99 - 13 - 7767=1, 7767/1.8=1...(6) HB2 ASN 34 - HD2 LYS 26 OK 13 99 - 13 - 7767/1.8=2, 7767=1...(6) HD2 ARG 16 - HD3 LYS 84 OK 13 89 - 14 - 3.0/7296=2, ~248=2, ~7296=1 HD2 ARG 16 - HD2 LYS 84 OK 13 89 - 14 - 3.0/7296=2, ~248=2, ~7296=1 HE2 LYS 26 - HG12 ILE 22 lone 7 97 - 8 - ~572=1 HE3 LYS 26 - HG12 ILE 22 lone 7 94 - 8 - ~572=1 HE3 LYS 84 - HG12 ILE 22 lone 7 99 - 7 - HE2 LYS 84 - HG12 ILE 22 lone 7 99 - 7 - HD2 ARG 16 - HG12 ILE 22 lone 6 86 - 7 - ~7498=1 HD2 ARG 16 - HD2 LYS 26 lone 4 88 - 4 - HD2 ARG 16 - HD3 LYS 26 lone 4 88 - 4 - HB2 ASN 34 - HG12 ILE 22 lone 2 98 - 2 - Peak 2910 from cnoeabs.peaks (8.20, 1.66, 28.90 ppm; 5.09 A): 2 out of 35 assignments used, quality = 0.99: * H LYS 84 + HD3 LYS 84 OK 92 100 - 92 - 5.7=71, 7212/3.7=19...(15) H LYS 84 + HD2 LYS 84 OK 92 100 - 92 - 5.7=71, 7212/3.7=19...(15) H LYS 84 - HD3 LYS 26 OK 39 100 - 39 - 3.0/2851=6, 4.0/2862=5...(16) H LYS 84 - HD2 LYS 26 OK 39 100 - 39 - 3.0/2851=6, 4.0/2862=5...(16) H LEU 20 - HG12 ILE 22 OK 35 90 - 39 - 6199/4.6=9, 6169/2.1=7...(8) H GLY 52 - HG12 ILE 22 OK 33 99 - 33 - 6665/4.6=10, 4.5/560=6...(7) HE22 GLN 71 - HD3 LYS 84 OK 29 83 - 35 - 8692/3.0=4, 8692/3.0=4...(14) HE22 GLN 71 - HD2 LYS 84 OK 29 83 - 35 - 8692/3.0=4, 8692/3.0=4...(14) H ARG 66 - HD3 LYS 84 OK 24 98 - 24 - 6902/3.7=6, 6901/3.7=5...(7) H ARG 66 - HD2 LYS 84 OK 24 98 - 24 - 6902/3.7=6, 6901/3.7=5...(7) HE22 GLN 71 - HD3 LYS 26 OK 23 82 - 28 - 8692/3.0=4, 8692/3.0=4...(9) HE22 GLN 71 - HD2 LYS 26 OK 23 81 - 28 - 8692/3.0=4, 8692/3.0=4...(9) H VAL 53 - HG12 ILE 22 OK 18 61 - 29 - 3.0/8206=4, 6692/4.6=4...(8) HE22 GLN 71 - HG12 ILE 22 OK 15 81 - 18 - 8709/8987=3, ~8704=2...(6) H ARG 66 - HD3 LYS 26 OK 14 98 - 14 - 8540/3.0=4, 8540/3.0=4 H ARG 66 - HD2 LYS 26 OK 14 97 - 14 - 8540/3.0=4, 8540/3.0=4 H GLY 52 - HD3 LYS 84 OK 13 100 - 13 - 4.6/8203=2, 4.5/560=1 H GLY 52 - HD2 LYS 84 OK 13 100 - 13 - 4.6/8203=2, 4.5/560=1 H VAL 53 - HD3 LYS 84 OK 13 63 - 21 - 3.0/8206=3, 4.0/8228=3...(7) H VAL 53 - HD2 LYS 84 OK 13 63 - 21 - 3.0/8206=3, 4.0/8228=3...(7) H LEU 20 - HD3 LYS 84 OK 13 92 - 14 - 6157/5.4=2, 9050/3.0=2...(5) H LEU 20 - HD2 LYS 84 OK 13 92 - 14 - 6157/5.4=2, 9050/3.0=2...(5) H THR 30 - HD3 LYS 84 OK 11 90 - 11 - 2866/3.7=1, 2855/3.7=1...(4) H THR 30 - HD2 LYS 84 OK 11 90 - 11 - 2866/3.7=1, 2855/3.7=1...(4) H THR 30 - HG12 ILE 22 OK 10 88 - 12 - 6358/1.8=2, 3.0/2462=1 H VAL 53 - HD3 LYS 26 poor 10 62 - 16 - 3.0/8206=2, 4.0/8228=2...(6) H VAL 53 - HD2 LYS 26 poor 10 62 - 16 - 3.0/8206=2, 4.0/8228=2...(6) H LYS 84 - HG12 ILE 22 lone 9 99 - 9 - 6199/4.6=3 H LEU 20 - HD3 LYS 26 lone 7 91 - 8 - H LEU 20 - HD2 LYS 26 lone 7 91 - 8 - H GLY 52 - HD3 LYS 26 lone 7 100 - 7 - 4.6/8203=1 H GLY 52 - HD2 LYS 26 lone 7 100 - 7 - 4.6/8203=1 H ARG 66 - HG12 ILE 22 lone 7 97 - 7 - 6199/4.6=3 H THR 30 - HD3 LYS 26 lone 6 90 - 7 - 6274/6.0=2 H THR 30 - HD2 LYS 26 lone 6 89 - 7 - 6274/6.0=2 Peak 2911 from cnoeabs.peaks (4.35, 1.66, 28.90 ppm; 4.05 A): 4 out of 35 assignments used, quality = 0.99: * HA LYS 84 + HD3 LYS 84 OK 81 100 - 81 - 5.4=42, 2849/3.0=10...(22) HA LYS 84 + HD2 LYS 84 OK 81 100 - 81 - 5.4=42, 2849/3.0=10...(22) HA LYS 84 + HD3 LYS 26 OK 50 100 - 50 - 2851=6, 2851/1.8=5...(26) HA LYS 84 + HD2 LYS 26 OK 50 100 - 50 - 2851=6, 2851/1.8=5...(26) HA ASP 18 - HG12 ILE 22 OK 41 96 - 43 - ~7487=16, ~7488=10...(9) HB2 SER 24 - HG12 ILE 22 OK 21 99 - 22 - 615/3.8=5, 7526/1.8=4...(7) HA MET 27 - HD3 LYS 26 OK 17 62 - 28 - 4.8/698=5, 2.9/6301=5...(9) HA MET 27 - HD2 LYS 26 OK 17 62 - 28 - 4.8/698=5, 2.9/6301=5...(9) HA ASP 18 - HD3 LYS 84 OK 12 97 - 12 - 7352/5.7=2, 311/3.7=2 HA ASP 18 - HD2 LYS 84 OK 12 97 - 12 - 7352/5.7=2, 311/3.7=2 HA VAL 69 - HD3 LYS 26 poor 9 84 - 11 - 8607/3.0=2, 8607/3.0=2...(4) HA VAL 69 - HD2 LYS 26 poor 9 84 - 11 - 8607/3.0=2, 8607/3.0=2...(4) HA MET 27 - HD3 LYS 84 poor 8 63 - 13 - 4.8/699=2, 2.9/6301=2...(4) HA MET 27 - HD2 LYS 84 poor 8 63 - 13 - 4.8/699=2, 2.9/6301=2...(4) HA GLU 64 - HD3 LYS 84 poor 8 65 - 12 - 2867/3.7=2, 2856/3.7=2 HA GLU 64 - HD2 LYS 84 poor 8 65 - 12 - 2867/3.7=2, 2856/3.7=2 HB2 SER 24 - HD3 LYS 26 lone 7 100 - 7 - 4.3/7533=2, 7551/6.0=2 HB2 SER 24 - HD2 LYS 26 lone 7 100 - 7 - 4.3/7533=2, 7551/6.0=2 HB2 SER 24 - HD2 LYS 84 lone 6 100 - 6 - HB2 SER 24 - HD3 LYS 84 lone 6 100 - 6 - HA MET 27 - HG12 ILE 22 lone 6 61 - 10 - ~7574=2, ~7579=1...(4) HA LYS 84 - HG12 ILE 22 lone 6 99 - 6 - 6197/4.6=2 HB3 SER 46 - HD3 LYS 84 lone 6 100 - 6 - 2856/3.7=2, 2867/3.7=1 HB3 SER 46 - HD2 LYS 84 lone 6 100 - 6 - 2856/3.7=2, 2867/3.7=1 HA ASP 18 - HD3 LYS 26 lone 6 97 - 6 - HA ASP 18 - HD2 LYS 26 lone 6 96 - 6 - HA VAL 69 - HD3 LYS 84 lone 5 85 - 5 - HA VAL 69 - HD2 LYS 84 lone 5 85 - 5 - HA GLU 64 - HD3 LYS 26 lone 4 65 - 5 - HA GLU 64 - HD2 LYS 26 lone 4 64 - 5 - HA VAL 69 - HG12 ILE 22 lone 3 83 - 3 - 6197/4.6=2 HB3 SER 46 - HG12 ILE 22 lone 2 99 - 2 - HA GLU 64 - HG12 ILE 22 lone 2 63 - 3 - HB3 SER 46 - HD3 LYS 26 lone 1 100 - 1 - HB3 SER 46 - HD2 LYS 26 lone 1 99 - 1 - Peak 2912 from cnoeabs.peaks (1.77, 1.66, 28.90 ppm; 3.28 A): 4 out of 50 assignments used, quality = 0.99: * HB2 LYS 84 + HD3 LYS 84 OK 85 100 - 85 - 3.7=67, 1.8/2873=8...(24) HB2 LYS 84 + HD2 LYS 84 OK 85 100 - 85 - 3.7=67, 1.8/2873=8...(24) HB2 LYS 84 + HD3 LYS 26 OK 46 100 - 46 - 2862=5, 1.8/2873=4...(22) HB2 LYS 84 + HD2 LYS 26 OK 46 100 - 46 - 2862=5, 1.8/2873=4...(22) HB3 LYS 21 - HG12 ILE 22 OK 20 78 - 26 - 4.6/6214=5, 456/3.8=4...(11) HB2 ARG 66 - HD3 LYS 84 OK 17 92 - 19 - 2214/3.7=2, 7212/5.7=2...(10) HB2 ARG 66 - HD2 LYS 84 OK 17 92 - 19 - 2214/3.7=2, 7212/5.7=2...(10) HG3 ARG 25 - HG12 ILE 22 OK 14 71 - 20 - ~7546=5, ~7543=3...(9) HG2 ARG 25 - HG12 ILE 22 OK 13 63 - 20 - ~7546=5, ~7543=3...(9) HB2 ARG 66 - HD3 LYS 26 poor 10 91 - 10 - 8999/3.0=2, 8999/3.0=2 HB2 ARG 66 - HD2 LYS 26 poor 10 91 - 10 - 8999/3.0=2, 8999/3.0=2 HG3 ARG 25 - HD3 LYS 26 poor 8 73 - 12 - 6281/6.0=1, ~7539=1...(5) HG3 ARG 25 - HD2 LYS 26 poor 8 72 - 12 - 6281/6.0=1, ~7539=1...(5) HG2 PRO 11 - HD3 LYS 84 lone 8 98 - 8 - 2868/3.7=1 HG2 PRO 11 - HD2 LYS 84 lone 8 98 - 8 - 2868/3.7=1 HG2 ARG 25 - HD3 LYS 26 poor 7 65 - 12 - 6281/6.0=1, ~7539=1...(5) HG2 ARG 25 - HD2 LYS 26 poor 7 64 - 12 - 6281/6.0=1, ~7539=1...(5) HB3 GLU 49 - HD3 LYS 84 lone 7 99 - 7 - HB3 GLU 49 - HD2 LYS 84 lone 7 99 - 7 - HB3 LYS 21 - HD3 LYS 84 lone 5 81 - 6 - 4.6/6214=1, 454/5.4=1 HB3 LYS 21 - HD2 LYS 84 lone 5 81 - 6 - 4.6/6214=1, 454/5.4=1 HG2 PRO 11 - HG12 ILE 22 lone 5 97 - 5 - HB2 ARG 31 - HD3 LYS 84 lone 4 95 - 5 - HB3 ARG 31 - HD3 LYS 84 lone 4 95 - 5 - HB3 ARG 31 - HD2 LYS 84 lone 4 94 - 5 - HB2 ARG 31 - HD2 LYS 84 lone 4 94 - 5 - QE MET 76 - HD3 LYS 26 lone 4 94 - 4 - 8797/3.7=2 QE MET 76 - HD2 LYS 26 lone 4 93 - 4 - 8797/3.7=2 HG3 ARG 25 - HD2 LYS 84 lone 4 73 - 5 - HG3 ARG 25 - HD3 LYS 84 lone 4 73 - 5 - HG2 ARG 25 - HD2 LYS 84 lone 3 65 - 5 - HG2 ARG 25 - HD3 LYS 84 lone 3 65 - 5 - HB2 LYS 84 - HG12 ILE 22 lone 3 99 - 3 - QE MET 76 - HG12 ILE 22 lone 3 93 - 3 - HB3 ARG 31 - HG12 ILE 22 lone 3 93 - 3 - HB2 ARG 31 - HG12 ILE 22 lone 3 93 - 3 - HB3 LYS 21 - HD3 LYS 26 lone 3 80 - 3 - 4.6/6214=1 HB3 GLU 49 - HD3 LYS 26 lone 3 99 - 3 - HB3 LYS 21 - HD2 LYS 26 lone 3 79 - 3 - 4.6/6214=1 HB3 GLU 49 - HD2 LYS 26 lone 3 98 - 3 - HG2 PRO 11 - HD3 LYS 26 lone 2 98 - 2 - HG2 PRO 11 - HD2 LYS 26 lone 2 97 - 2 - HB3 GLU 49 - HG12 ILE 22 lone 2 98 - 2 - QE MET 76 - HD2 LYS 84 lone 2 94 - 2 - QE MET 76 - HD3 LYS 84 lone 2 95 - 2 - HB3 ARG 31 - HD3 LYS 26 lone 2 94 - 2 - HB2 ARG 31 - HD3 LYS 26 lone 2 94 - 2 - HB2 ARG 31 - HD2 LYS 26 lone 2 93 - 2 - HB3 ARG 31 - HD2 LYS 26 lone 2 93 - 2 - HB2 ARG 66 - HG12 ILE 22 lone 1 90 - 2 - Peak 2913 from cnoeabs.peaks (1.87, 1.66, 28.90 ppm; 3.66 A): 4 out of 60 assignments used, quality = 1.00: * HB3 LYS 84 + HD3 LYS 84 OK 98 100 - 98 - 3.7=94, 2873/1.8=10...(28) HB3 LYS 84 + HD2 LYS 84 OK 98 100 - 98 - 3.7=94, 2873/1.8=10...(28) HB3 LYS 84 + HD3 LYS 26 OK 54 100 - 54 - 2873=6, 1.8/2862=5...(24) HB3 LYS 84 + HD2 LYS 26 OK 54 100 - 54 - 2873=6, 1.8/2862=5...(24) HB3 ARG 66 - HD3 LYS 84 OK 22 99 - 23 - 2858/3.7=3, 2880/3.0=2...(12) HB3 ARG 66 - HD2 LYS 84 OK 22 99 - 23 - 2858/3.7=3, 2891/3.0=2...(12) HB3 ARG 66 - HD3 LYS 26 OK 12 99 - 12 - 8998/3.0=2, 8998/3.0=2, ~8999=1 HB3 ARG 66 - HD2 LYS 26 OK 12 99 - 12 - 8998/3.0=2, 8998/3.0=2, ~8999=1 HB3 PRO 11 - HD3 LYS 84 lone 9 89 - 10 - 52/3.7=2 HB3 PRO 11 - HD2 LYS 84 lone 9 89 - 10 - 52/3.7=2 HB3 GLU 64 - HD3 LYS 84 lone 8 89 - 9 - 8507/5.7=2, 2119/5.4=1 HB3 GLU 64 - HD2 LYS 84 lone 8 89 - 9 - 8507/5.7=2, 2119/5.4=1 HB2 GLN 71 - HD3 LYS 84 lone 7 99 - 7 - 4.6/8689=1, 4.6/8687=1 HB2 GLN 71 - HD2 LYS 84 lone 7 99 - 7 - 4.6/8689=1, 4.6/8687=1 HB2 LEU 29 - HG12 ILE 22 lone 6 69 - 8 - ~883=1, 875/1.8=1 HG LEU 29 - HG12 ILE 22 lone 5 63 - 8 - 891/1.8=1, ~581=1, 2.1/565=1 HB2 GLN 71 - HD3 LYS 26 lone 5 99 - 5 - 4.6/8689=1, 4.6/8687=1 HB2 GLN 71 - HD2 LYS 26 lone 5 98 - 5 - 4.6/8689=1, 4.6/8687=1 HB3 GLU 72 - HD3 LYS 84 lone 4 100 - 4 - HB3 GLU 72 - HD2 LYS 84 lone 4 100 - 4 - HB3 PRO 11 - HG12 ILE 22 lone 4 87 - 5 - HB ILE 33 - HG12 ILE 22 lone 4 61 - 6 - ~7498=2 HB2 GLN 71 - HG12 ILE 22 lone 4 98 - 4 - HB ILE 33 - HD3 LYS 84 lone 3 63 - 5 - 4.4/7766=2 HB ILE 33 - HD2 LYS 84 lone 3 63 - 5 - 4.4/7766=2 HB3 LYS 84 - HG12 ILE 22 lone 3 99 - 3 - HB3 GLU 72 - HD3 LYS 26 lone 3 100 - 3 - HB3 GLU 72 - HD2 LYS 26 lone 3 99 - 3 - HB2 LEU 29 - HD3 LYS 84 lone 2 71 - 3 - HB2 LEU 29 - HD2 LYS 84 lone 2 71 - 3 - HB ILE 33 - HD3 LYS 26 lone 2 62 - 4 - 4.4/7766=1 HB ILE 33 - HD2 LYS 26 lone 2 62 - 4 - 4.4/7766=1 HB3 PRO 11 - HD3 LYS 26 lone 2 88 - 2 - HB3 PRO 11 - HD2 LYS 26 lone 2 87 - 2 - HG LEU 29 - HD3 LYS 84 lone 2 65 - 3 - HG LEU 29 - HD2 LYS 84 lone 2 65 - 3 - HB3 GLU 64 - HD2 LYS 26 lone 2 87 - 2 - HB3 GLU 64 - HD3 LYS 26 lone 2 88 - 2 - HB3 GLU 72 - HG12 ILE 22 lone 1 99 - 1 - HB3 ARG 66 - HG12 ILE 22 lone 1 98 - 1 - HB2 MET 59 - HD3 LYS 84 lone 1 63 - 2 - HB2 MET 59 - HD2 LYS 84 lone 1 63 - 2 - HB VAL 67 - HD3 LYS 84 lone 1 68 - 2 - HB VAL 67 - HD2 LYS 84 lone 1 68 - 2 - HB VAL 67 - HD3 LYS 26 lone 1 67 - 2 - HB VAL 67 - HD2 LYS 26 lone 1 67 - 2 - HB3 GLU 64 - HG12 ILE 22 lone 1 87 - 1 - HB2 LEU 29 - HD3 LYS 26 lone 1 70 - 1 - HB2 LEU 29 - HD2 LYS 26 lone 1 70 - 1 - HB2 HIS 4 - HD3 LYS 84 lone 1 100 - 1 - HB2 HIS 4 - HD2 LYS 84 lone 1 100 - 1 - HB2 MET 59 - HG12 ILE 22 lone 1 61 - 1 - HG LEU 29 - HD3 LYS 26 lone 1 65 - 1 - HB2 HIS 4 - HG12 ILE 22 lone 1 99 - 1 - HG LEU 29 - HD2 LYS 26 lone 1 64 - 1 - HB2 MET 59 - HD3 LYS 26 lone 1 62 - 1 - HB2 MET 59 - HD2 LYS 26 lone 1 62 - 1 - HB2 HIS 4 - HD3 LYS 26 lone 1 100 - 1 - HB2 HIS 4 - HD2 LYS 26 lone 1 99 - 1 - HB VAL 67 - HG12 ILE 22 lone 1 66 - 1 - Peak 2914 from cnoeabs.peaks (1.43, 1.66, 28.90 ppm; 2.84 A): 8 out of 40 assignments used, quality = 1.00: HG3 LYS 84 + HD3 LYS 84 OK 92 100 - 92 - 3.0=87, 2.9/2873=4...(15) * HG2 LYS 84 + HD3 LYS 84 OK 92 100 - 92 - 3.0=87, 2.9/2873=4...(15) HG3 LYS 84 + HD2 LYS 84 OK 92 100 - 92 - 3.0=87, 2.9/2873=4...(15) HG2 LYS 84 + HD2 LYS 84 OK 92 100 - 92 - 3.0=87, 2.9/2873=4...(15) HG2 LYS 26 + HD3 LYS 26 OK 62 67 - 92 - 3.0=89, 2.9/722=5...(11) HG3 LYS 26 + HD3 LYS 26 OK 62 67 - 92 - 3.0=89, 2.9/722=5...(11) HG3 LYS 26 + HD2 LYS 26 OK 62 67 - 92 - 3.0=89, 2.9/722=5...(11) HG2 LYS 26 + HD2 LYS 26 OK 62 67 - 92 - 3.0=89, 2.9/722=5...(11) HG2 LYS 84 - HD3 LYS 26 OK 33 100 - 33 - 2.9/2873=2, 2.9/2862=2...(12) HG3 LYS 84 - HD3 LYS 26 OK 33 100 - 33 - 2.9/2873=2, 2.9/2862=2...(12) HG3 LYS 84 - HD2 LYS 26 OK 33 100 - 33 - 2.9/2873=2, 2.9/2862=2...(12) HG2 LYS 84 - HD2 LYS 26 OK 33 100 - 33 - 2.9/2873=2, 2.9/2862=2...(12) HG3 LYS 26 - HD3 LYS 84 OK 19 68 - 28 - 2.9/722=2, 4.0/698=1...(4) HG2 LYS 26 - HD3 LYS 84 OK 19 68 - 28 - 2.9/722=2, 4.0/698=1...(4) HG2 LYS 26 - HD2 LYS 84 OK 19 68 - 28 - 2.9/722=2, 4.0/698=1...(4) HG3 LYS 26 - HD2 LYS 84 OK 19 68 - 28 - 2.9/722=2, 4.0/698=1...(4) HG3 LYS 80 - HD3 LYS 26 OK 17 84 - 21 - 2673/3.0=2, 2673/3.0=2...(6) HG3 LYS 80 - HD2 LYS 26 OK 17 84 - 21 - 2673/3.0=2, 2673/3.0=2...(6) QB ALA 39 - HG12 ILE 22 OK 15 97 - 15 - 7943/2.1=2, ~583=2...(9) HB3 ARG 16 - HD3 LYS 84 OK 10 78 - 13 - 3.0/7296=1, 212/3.0=1...(4) HB3 ARG 16 - HD2 LYS 84 OK 10 78 - 13 - 3.0/7296=1, 212/3.0=1...(4) HG3 LYS 80 - HD3 LYS 84 poor 10 85 - 12 - HG3 LYS 80 - HD2 LYS 84 poor 10 85 - 12 - HG3 LYS 84 - HG12 ILE 22 lone 7 99 - 7 - HG2 LYS 84 - HG12 ILE 22 lone 7 99 - 7 - HB3 ARG 16 - HG12 ILE 22 lone 5 76 - 7 - ~7498=1 HG LEU 35 - HD3 LYS 84 lone 5 95 - 5 - HG LEU 35 - HD2 LYS 84 lone 5 94 - 5 - HG2 LYS 26 - HG12 ILE 22 lone 5 66 - 7 - HG3 LYS 26 - HG12 ILE 22 lone 5 66 - 7 - HG LEU 35 - HG12 ILE 22 lone 4 93 - 5 - HB3 ARG 16 - HD3 LYS 26 lone 4 77 - 5 - QB ALA 39 - HD3 LYS 84 lone 4 99 - 4 - QB ALA 39 - HD2 LYS 84 lone 4 99 - 4 - HB3 ARG 16 - HD2 LYS 26 lone 4 77 - 5 - HG LEU 35 - HD3 LYS 26 lone 3 94 - 3 - HG LEU 35 - HD2 LYS 26 lone 3 93 - 3 - QB ALA 39 - HD3 LYS 26 lone 2 98 - 2 - QB ALA 39 - HD2 LYS 26 lone 2 98 - 2 - HG3 LYS 80 - HG12 ILE 22 lone 1 83 - 1 - Peak 2915 from cnoeabs.peaks (1.43, 1.66, 28.90 ppm; 2.84 A): 8 out of 40 assignments used, quality = 1.00: * HG3 LYS 84 + HD3 LYS 84 OK 92 100 - 92 - 3.0=87, 2.9/2873=4...(15) HG2 LYS 84 + HD3 LYS 84 OK 92 100 - 92 - 3.0=87, 2.9/2873=4...(15) HG3 LYS 84 + HD2 LYS 84 OK 92 100 - 92 - 3.0=87, 2.9/2873=4...(15) HG2 LYS 84 + HD2 LYS 84 OK 92 100 - 92 - 3.0=87, 2.9/2873=4...(15) HG2 LYS 26 + HD3 LYS 26 OK 62 67 - 92 - 3.0=89, 2.9/722=5...(11) HG3 LYS 26 + HD3 LYS 26 OK 62 67 - 92 - 3.0=89, 2.9/722=5...(11) HG3 LYS 26 + HD2 LYS 26 OK 62 67 - 92 - 3.0=89, 2.9/722=5...(11) HG2 LYS 26 + HD2 LYS 26 OK 62 67 - 92 - 3.0=89, 2.9/722=5...(11) HG2 LYS 84 - HD3 LYS 26 OK 33 100 - 33 - 2.9/2873=2, 2.9/2862=2...(12) HG3 LYS 84 - HD3 LYS 26 OK 33 100 - 33 - 2.9/2873=2, 2.9/2862=2...(12) HG3 LYS 84 - HD2 LYS 26 OK 33 100 - 33 - 2.9/2873=2, 2.9/2862=2...(12) HG2 LYS 84 - HD2 LYS 26 OK 33 100 - 33 - 2.9/2873=2, 2.9/2862=2...(12) HG3 LYS 26 - HD3 LYS 84 OK 19 68 - 28 - 2.9/722=2, 4.0/698=1...(4) HG2 LYS 26 - HD3 LYS 84 OK 19 68 - 28 - 2.9/722=2, 4.0/698=1...(4) HG2 LYS 26 - HD2 LYS 84 OK 19 68 - 28 - 2.9/722=2, 4.0/698=1...(4) HG3 LYS 26 - HD2 LYS 84 OK 19 68 - 28 - 2.9/722=2, 4.0/698=1...(4) HG3 LYS 80 - HD3 LYS 26 OK 17 84 - 21 - 2673/3.0=2, 2673/3.0=2...(6) HG3 LYS 80 - HD2 LYS 26 OK 17 84 - 21 - 2673/3.0=2, 2673/3.0=2...(6) QB ALA 39 - HG12 ILE 22 OK 15 97 - 15 - 7943/2.1=2, ~583=2...(9) HB3 ARG 16 - HD3 LYS 84 OK 10 78 - 13 - 3.0/7296=1, 212/3.0=1...(4) HB3 ARG 16 - HD2 LYS 84 OK 10 78 - 13 - 3.0/7296=1, 212/3.0=1...(4) HG3 LYS 80 - HD3 LYS 84 poor 10 85 - 12 - HG3 LYS 80 - HD2 LYS 84 poor 10 85 - 12 - HG3 LYS 84 - HG12 ILE 22 lone 7 99 - 7 - HG2 LYS 84 - HG12 ILE 22 lone 7 99 - 7 - HB3 ARG 16 - HG12 ILE 22 lone 5 76 - 7 - ~7498=1 HG LEU 35 - HD3 LYS 84 lone 5 95 - 5 - HG LEU 35 - HD2 LYS 84 lone 5 94 - 5 - HG2 LYS 26 - HG12 ILE 22 lone 5 66 - 7 - HG3 LYS 26 - HG12 ILE 22 lone 5 66 - 7 - HG LEU 35 - HG12 ILE 22 lone 4 93 - 5 - HB3 ARG 16 - HD3 LYS 26 lone 4 77 - 5 - QB ALA 39 - HD3 LYS 84 lone 4 99 - 4 - QB ALA 39 - HD2 LYS 84 lone 4 99 - 4 - HB3 ARG 16 - HD2 LYS 26 lone 4 77 - 5 - HG LEU 35 - HD3 LYS 26 lone 3 94 - 3 - HG LEU 35 - HD2 LYS 26 lone 3 93 - 3 - QB ALA 39 - HD3 LYS 26 lone 2 98 - 2 - QB ALA 39 - HD2 LYS 26 lone 2 98 - 2 - HG3 LYS 80 - HG12 ILE 22 lone 1 83 - 1 - Peak 2916 from cnoeabs.peaks (1.66, 1.66, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 HD3 LYS 84 + HD3 LYS 84 OK 100 100 - 100 HD3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 HD2 LYS 26 + HD2 LYS 26 OK 99 99 - 100 HG12 ILE 22 + HG12 ILE 22 OK 99 99 - 100 Reference assignment not found: HD2 LYS 84 - HD3 LYS 84 Peak 2917 from cnoeabs.peaks (1.66, 1.66, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD3 LYS 84 + HD3 LYS 84 OK 100 100 - 100 HD2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 HD3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 HG12 ILE 22 + HG12 ILE 22 OK 99 99 - 100 HD2 LYS 26 + HD2 LYS 26 OK 99 99 - 100 Peak 2918 from cnoeabs.peaks (2.98, 1.66, 28.90 ppm; 3.04 A): 8 out of 30 assignments used, quality = 1.00: * HE2 LYS 84 + HD3 LYS 84 OK 100 100 - 100 - 3.0=100 HE2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 - 3.0=100 HE3 LYS 84 + HD3 LYS 84 OK 100 100 - 100 - 3.0=100 HE3 LYS 84 + HD2 LYS 84 OK 100 100 - 100 - 3.0=100 HE2 LYS 26 + HD3 LYS 26 OK 99 99 - 100 - 3.0=100 HE2 LYS 26 + HD2 LYS 26 OK 99 99 - 100 - 3.0=100 HE3 LYS 26 + HD3 LYS 26 OK 98 98 - 100 - 3.0=100 HE3 LYS 26 + HD2 LYS 26 OK 97 97 - 100 - 3.0=100 HE3 LYS 84 - HD3 LYS 26 OK 21 100 - 21 - 4.8/2862=1, 4.8/2873=1 HE2 LYS 84 - HD3 LYS 26 OK 21 100 - 21 - 4.8/2862=1, 4.8/2873=1 HE3 LYS 84 - HD2 LYS 26 OK 21 99 - 21 - 4.8/2862=1, 4.8/2873=1 HE2 LYS 84 - HD2 LYS 26 OK 21 100 - 21 - 4.8/2862=1, 4.8/2873=1 HE2 LYS 26 - HD3 LYS 84 OK 17 100 - 17 - 5.0/723=1 HE2 LYS 26 - HD2 LYS 84 OK 17 100 - 17 - 5.0/723=1 HE3 LYS 26 - HD3 LYS 84 OK 17 98 - 17 - 5.0/723=1 HE3 LYS 26 - HD2 LYS 84 OK 17 98 - 17 - 5.0/723=1 HB2 ASN 34 - HD3 LYS 84 OK 16 100 - 16 - 7767=2, 7767/1.8=2...(8) HB2 ASN 34 - HD2 LYS 84 OK 16 100 - 16 - 7767/1.8=2, 7767=2...(7) HB2 ASN 34 - HD3 LYS 26 OK 13 100 - 13 - 7767=2, 7767/1.8=1...(6) HB2 ASN 34 - HD2 LYS 26 OK 13 100 - 13 - 7767/1.8=2, 7767=1...(6) HD2 ARG 16 - HD3 LYS 84 OK 12 83 - 14 - 3.0/7296=2, ~248=2, ~7296=1 HD2 ARG 16 - HD2 LYS 84 OK 12 83 - 14 - 3.0/7296=2, ~248=2, ~7296=1 HE2 LYS 26 - HG12 ILE 22 lone 8 99 - 8 - ~572=1 HE3 LYS 26 - HG12 ILE 22 lone 7 97 - 8 - ~572=1 HE2 LYS 84 - HG12 ILE 22 lone 7 99 - 7 - HE3 LYS 84 - HG12 ILE 22 lone 7 99 - 7 - HD2 ARG 16 - HG12 ILE 22 lone 5 81 - 7 - ~7498=1 HD2 ARG 16 - HD2 LYS 26 lone 4 81 - 4 - HD2 ARG 16 - HD3 LYS 26 lone 4 82 - 4 - HB2 ASN 34 - HG12 ILE 22 lone 2 99 - 2 - Peak 2919 from cnoeabs.peaks (2.97, 1.66, 28.90 ppm; 3.04 A): 8 out of 30 assignments used, quality = 1.00: * HE3 LYS 84 + HD3 LYS 84 OK 100 100 - 100 - 3.0=100 HE3 LYS 84 + HD2 LYS 84 OK 100 100 - 100 - 3.0=100 HE2 LYS 84 + HD3 LYS 84 OK 100 100 - 100 - 3.0=100 HE2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 - 3.0=100 HE2 LYS 26 + HD3 LYS 26 OK 98 98 - 100 - 3.0=100 HE2 LYS 26 + HD2 LYS 26 OK 98 98 - 100 - 3.0=100 HE3 LYS 26 + HD3 LYS 26 OK 95 95 - 100 - 3.0=100 HE3 LYS 26 + HD2 LYS 26 OK 95 95 - 100 - 3.0=100 HE3 LYS 84 - HD3 LYS 26 OK 21 100 - 21 - 4.8/2862=1, 4.8/2873=1 HE3 LYS 84 - HD2 LYS 26 OK 21 100 - 21 - 4.8/2862=1, 4.8/2873=1 HE2 LYS 84 - HD3 LYS 26 OK 21 100 - 21 - 4.8/2862=1, 4.8/2873=1 HE2 LYS 84 - HD2 LYS 26 OK 21 99 - 21 - 4.8/2862=1, 4.8/2873=1 HE2 LYS 26 - HD3 LYS 84 OK 17 99 - 17 - 5.0/723=1 HE2 LYS 26 - HD2 LYS 84 OK 17 99 - 17 - 5.0/723=1 HE3 LYS 26 - HD3 LYS 84 OK 17 96 - 17 - 5.0/723=1 HE3 LYS 26 - HD2 LYS 84 OK 17 96 - 17 - 5.0/723=1 HB2 ASN 34 - HD3 LYS 84 OK 16 100 - 16 - 7767=2, 7767/1.8=2...(8) HB2 ASN 34 - HD2 LYS 84 OK 16 100 - 16 - 7767/1.8=2, 7767=2...(7) HB2 ASN 34 - HD3 LYS 26 OK 13 99 - 13 - 7767=2, 7767/1.8=1...(6) HB2 ASN 34 - HD2 LYS 26 OK 13 99 - 13 - 7767/1.8=2, 7767=1...(6) HD2 ARG 16 - HD3 LYS 84 OK 13 89 - 14 - 3.0/7296=2, ~248=2, ~7296=1 HD2 ARG 16 - HD2 LYS 84 OK 13 89 - 14 - 3.0/7296=2, ~248=2, ~7296=1 HE2 LYS 26 - HG12 ILE 22 lone 8 97 - 8 - ~572=1 HE3 LYS 26 - HG12 ILE 22 lone 7 94 - 8 - ~572=1 HE3 LYS 84 - HG12 ILE 22 lone 7 99 - 7 - HE2 LYS 84 - HG12 ILE 22 lone 7 99 - 7 - HD2 ARG 16 - HG12 ILE 22 lone 6 87 - 7 - ~7498=1 HD2 ARG 16 - HD2 LYS 26 lone 4 87 - 4 - HD2 ARG 16 - HD3 LYS 26 lone 4 88 - 4 - HB2 ASN 34 - HG12 ILE 22 lone 2 99 - 2 - Peak 2923 from cnoeabs.peaks (1.77, 2.98, 41.80 ppm; 5.24 A): 4 out of 40 assignments used, quality = 1.00: * HB2 LYS 84 + HE2 LYS 84 OK 100 100 - 100 - 4.8=100 HB2 LYS 84 + HE3 LYS 84 OK 100 100 - 100 - 4.8=100 HB2 LYS 84 + HE2 LYS 26 OK 58 100 - 59 - 2862/3.0=6, 2862/3.0=6...(28) HB2 LYS 84 + HE3 LYS 26 OK 58 98 - 59 - 2862/3.0=6, 2862/3.0=6...(28) HB2 ARG 66 - HE2 LYS 84 OK 22 92 - 24 - 7212/7.0=4, 2214/4.8=3...(11) HB2 ARG 66 - HE3 LYS 84 OK 21 91 - 24 - 7212/7.0=4, 2214/4.8=3...(11) HG2 PRO 11 - HE2 LYS 84 OK 12 98 - 12 - 2868/4.8=2, 2846/6.6=2...(5) HG2 PRO 11 - HE3 LYS 84 OK 12 98 - 12 - 2868/4.8=2, 2846/6.6=2...(5) HB2 ARG 66 - HE2 LYS 26 OK 12 91 - 13 - 8999/3.8=3, 8999/3.8=3 HB2 ARG 66 - HE3 LYS 26 OK 12 88 - 13 - 8999/3.8=3, 8999/3.8=3 HB3 GLU 49 - HE3 LYS 84 OK 12 99 - 12 - 8127/3.6=2, 8127/3.6=2...(4) HB3 GLU 49 - HE2 LYS 84 OK 11 99 - 11 - 8127/3.6=2, 8127/3.6=2...(4) HG3 ARG 25 - HE2 LYS 26 OK 11 72 - 16 - 6281/7.0=3, 7540/3.8=2 HG3 ARG 25 - HE3 LYS 26 OK 11 69 - 16 - 6281/7.0=3, 7540/3.8=2 HG2 ARG 25 - HE2 LYS 26 poor 10 64 - 16 - 6281/7.0=3, 7540/3.8=2 HG2 ARG 25 - HE3 LYS 26 poor 9 61 - 16 - 6281/7.0=3, 7540/3.8=2 HB3 ARG 31 - HE2 LYS 84 lone 8 95 - 8 - HB2 ARG 31 - HE2 LYS 84 lone 8 95 - 8 - HB3 ARG 31 - HE3 LYS 84 lone 8 94 - 8 - HB2 ARG 31 - HE3 LYS 84 lone 8 94 - 8 - QE MET 76 - HE2 LYS 26 lone 7 93 - 8 - 8797/5.0=3, 6281/7.0=1 QE MET 76 - HE3 LYS 26 lone 7 91 - 8 - 8797/5.0=3, 6281/7.0=1 HB3 LYS 21 - HE2 LYS 84 lone 7 81 - 9 - 454/6.6=2, 7212/7.0=1 HB3 LYS 21 - HE3 LYS 84 lone 7 80 - 9 - 454/6.6=2, 7212/7.0=1 HB3 GLU 49 - HE2 LYS 26 lone 5 98 - 5 - 1607/7.0=1 HG3 ARG 25 - HE2 LYS 84 lone 5 73 - 7 - HG3 ARG 25 - HE3 LYS 84 lone 5 73 - 7 - HB3 GLU 49 - HE3 LYS 26 lone 5 96 - 5 - 1607/7.0=1 HG2 PRO 11 - HE2 LYS 26 lone 5 97 - 5 - HG2 PRO 11 - HE3 LYS 26 lone 5 95 - 5 - HG2 ARG 25 - HE2 LYS 84 lone 4 65 - 7 - HG2 ARG 25 - HE3 LYS 84 lone 4 65 - 7 - QE MET 76 - HE2 LYS 84 lone 4 95 - 4 - QE MET 76 - HE3 LYS 84 lone 4 94 - 4 - HB3 ARG 31 - HE2 LYS 26 lone 3 93 - 4 - HB2 ARG 31 - HE2 LYS 26 lone 3 93 - 4 - HB3 ARG 31 - HE3 LYS 26 lone 3 91 - 4 - HB2 ARG 31 - HE3 LYS 26 lone 3 91 - 4 - HB3 LYS 21 - HE2 LYS 26 lone 3 79 - 4 - HB3 LYS 21 - HE3 LYS 26 lone 3 76 - 4 - Peak 2925 from cnoeabs.peaks (1.43, 2.98, 41.80 ppm; 3.45 A): 8 out of 32 assignments used, quality = 1.00: HG3 LYS 84 + HE2 LYS 84 OK 94 100 - 94 - 3.6=90, 2915/3.0=3...(23) * HG2 LYS 84 + HE2 LYS 84 OK 94 100 - 94 - 3.6=90, 2915/3.0=3...(23) HG3 LYS 84 + HE3 LYS 84 OK 94 100 - 94 - 3.6=90, 2915/3.0=3...(23) HG2 LYS 84 + HE3 LYS 84 OK 94 100 - 94 - 3.6=90, 2915/3.0=3...(23) HG3 LYS 26 + HE2 LYS 26 OK 55 67 - 82 - 3.8=73, 3.0/778=3...(24) HG2 LYS 26 + HE2 LYS 26 OK 55 67 - 82 - 3.8=73, 3.0/778=3...(24) HG3 LYS 26 + HE3 LYS 26 OK 53 64 - 82 - 3.8=73, 3.0/778=3...(24) HG2 LYS 26 + HE3 LYS 26 OK 53 64 - 82 - 3.8=73, 3.0/778=3...(24) HG3 LYS 84 - HE2 LYS 26 OK 34 100 - 34 - 2896=2, 1.8/2885=1...(12) HG2 LYS 84 - HE2 LYS 26 OK 34 100 - 34 - 2896=2, 1.8/2885=1...(12) HG2 LYS 84 - HE3 LYS 26 OK 33 98 - 34 - 2896=2, 2896/1.8=1...(14) HG3 LYS 84 - HE3 LYS 26 OK 33 98 - 34 - 2896=2, 2896/1.8=1...(14) HG3 LYS 26 - HE2 LYS 84 OK 23 68 - 34 - 2.9/724=2, ~724=2...(9) HG2 LYS 26 - HE2 LYS 84 OK 23 68 - 34 - 2.9/724=2, ~724=2...(9) HG2 LYS 26 - HE3 LYS 84 OK 23 68 - 34 - 2.9/724=2, ~724=2...(9) HG3 LYS 26 - HE3 LYS 84 OK 23 68 - 34 - 2.9/724=2, ~724=2...(9) HB3 ARG 16 - HE3 LYS 84 OK 16 78 - 20 - 3.5/248=2, 212/1.8=2...(12) HB3 ARG 16 - HE2 LYS 84 OK 16 78 - 20 - 3.5/248=2, 212/1.8=2...(12) HG3 LYS 80 - HE2 LYS 26 OK 15 84 - 18 - 2673/3.8=2, 2673/3.8=2...(5) HG3 LYS 80 - HE3 LYS 26 OK 14 81 - 18 - 2673/3.8=2, 2673/3.8=2...(5) HG3 LYS 80 - HE2 LYS 84 lone 8 85 - 9 - HG3 LYS 80 - HE3 LYS 84 lone 8 84 - 9 - HB3 ARG 16 - HE2 LYS 26 lone 6 77 - 7 - HB3 ARG 16 - HE3 LYS 26 lone 5 74 - 7 - HG LEU 35 - HE2 LYS 84 lone 3 95 - 4 - HG LEU 35 - HE3 LYS 84 lone 3 94 - 4 - QB ALA 39 - HE3 LYS 84 lone 3 98 - 3 - QB ALA 39 - HE2 LYS 84 lone 3 99 - 3 - HG LEU 35 - HE2 LYS 26 lone 2 93 - 2 - HG LEU 35 - HE3 LYS 26 lone 2 91 - 2 - QB ALA 39 - HE2 LYS 26 lone 2 98 - 2 - QB ALA 39 - HE3 LYS 26 lone 2 96 - 2 - Peak 2926 from cnoeabs.peaks (1.43, 2.98, 41.80 ppm; 3.45 A): 8 out of 32 assignments used, quality = 1.00: * HG3 LYS 84 + HE2 LYS 84 OK 94 100 - 94 - 3.6=90, 2915/3.0=3...(23) HG2 LYS 84 + HE2 LYS 84 OK 94 100 - 94 - 3.6=90, 2915/3.0=3...(23) HG3 LYS 84 + HE3 LYS 84 OK 94 100 - 94 - 3.6=90, 2915/3.0=3...(23) HG2 LYS 84 + HE3 LYS 84 OK 94 100 - 94 - 3.6=90, 2915/3.0=3...(23) HG3 LYS 26 + HE2 LYS 26 OK 55 67 - 82 - 3.8=73, 3.0/778=3...(24) HG2 LYS 26 + HE2 LYS 26 OK 55 67 - 82 - 3.8=73, 3.0/778=3...(24) HG3 LYS 26 + HE3 LYS 26 OK 53 64 - 82 - 3.8=73, 3.0/778=3...(24) HG2 LYS 26 + HE3 LYS 26 OK 53 64 - 82 - 3.8=73, 3.0/778=3...(24) HG3 LYS 84 - HE2 LYS 26 OK 34 100 - 34 - 2896=2, 1.8/2885=1...(12) HG2 LYS 84 - HE2 LYS 26 OK 34 100 - 34 - 2896=2, 1.8/2885=1...(12) HG2 LYS 84 - HE3 LYS 26 OK 33 98 - 34 - 2896=2, 2896/1.8=1...(14) HG3 LYS 84 - HE3 LYS 26 OK 33 98 - 34 - 2896=2, 2896/1.8=1...(14) HG3 LYS 26 - HE2 LYS 84 OK 23 68 - 34 - 2.9/724=2, ~724=2...(9) HG2 LYS 26 - HE2 LYS 84 OK 23 68 - 34 - 2.9/724=2, ~724=2...(9) HG2 LYS 26 - HE3 LYS 84 OK 23 68 - 34 - 2.9/724=2, ~724=2...(9) HG3 LYS 26 - HE3 LYS 84 OK 23 68 - 34 - 2.9/724=2, ~724=2...(9) HB3 ARG 16 - HE3 LYS 84 OK 16 78 - 20 - 3.5/248=2, 212/1.8=2...(12) HB3 ARG 16 - HE2 LYS 84 OK 16 78 - 20 - 3.5/248=2, 212/1.8=2...(12) HG3 LYS 80 - HE2 LYS 26 OK 15 84 - 18 - 2673/3.8=2, 2673/3.8=2...(5) HG3 LYS 80 - HE3 LYS 26 OK 14 81 - 18 - 2673/3.8=2, 2673/3.8=2...(5) HG3 LYS 80 - HE2 LYS 84 lone 8 85 - 9 - HG3 LYS 80 - HE3 LYS 84 lone 8 84 - 9 - HB3 ARG 16 - HE2 LYS 26 lone 6 77 - 7 - HB3 ARG 16 - HE3 LYS 26 lone 5 74 - 7 - HG LEU 35 - HE2 LYS 84 lone 3 95 - 4 - HG LEU 35 - HE3 LYS 84 lone 3 94 - 4 - QB ALA 39 - HE3 LYS 84 lone 3 98 - 3 - QB ALA 39 - HE2 LYS 84 lone 3 99 - 3 - HG LEU 35 - HE2 LYS 26 lone 2 93 - 2 - HG LEU 35 - HE3 LYS 26 lone 2 91 - 2 - QB ALA 39 - HE2 LYS 26 lone 2 98 - 2 - QB ALA 39 - HE3 LYS 26 lone 2 96 - 2 - Peak 2927 from cnoeabs.peaks (1.66, 2.98, 41.80 ppm; 3.04 A): 8 out of 40 assignments used, quality = 1.00: * HD2 LYS 84 + HE2 LYS 84 OK 100 100 - 100 - 3.0=100 HD3 LYS 84 + HE2 LYS 84 OK 100 100 - 100 - 3.0=100 HD2 LYS 84 + HE3 LYS 84 OK 100 100 - 100 - 3.0=100 HD3 LYS 84 + HE3 LYS 84 OK 100 100 - 100 - 3.0=100 HD3 LYS 26 + HE2 LYS 26 OK 99 99 - 100 - 3.0=100 HD2 LYS 26 + HE2 LYS 26 OK 99 99 - 100 - 3.0=100 HD3 LYS 26 + HE3 LYS 26 OK 98 98 - 100 - 3.0=100 HD2 LYS 26 + HE3 LYS 26 OK 98 98 - 100 - 3.0=100 HB2 LYS 26 - HE2 LYS 26 OK 34 70 - 48 - 5.0=22, ~723=3, ~722=3...(24) HB2 LYS 26 - HE3 LYS 26 OK 32 67 - 48 - 5.0=22, ~723=3, ~722=3...(24) HD3 LYS 26 - HE3 LYS 84 OK 21 100 - 21 - 2862/4.8=1, 2873/4.8=1 HD3 LYS 26 - HE2 LYS 84 OK 21 100 - 21 - 2862/4.8=1, 2873/4.8=1 HD2 LYS 26 - HE3 LYS 84 OK 21 100 - 21 - 2862/4.8=1, 2873/4.8=1 HD2 LYS 26 - HE2 LYS 84 OK 21 100 - 21 - 2862/4.8=1, 2873/4.8=1 HB2 LYS 26 - HE2 LYS 84 OK 19 71 - 27 - 1.8/724=2, ~724=1...(5) HB2 LYS 26 - HE3 LYS 84 OK 19 70 - 27 - 1.8/724=2, ~724=1...(5) HD2 LYS 84 - HE2 LYS 26 OK 17 100 - 17 - 723/5.0=1 HD3 LYS 84 - HE2 LYS 26 OK 17 100 - 17 - 723/5.0=1 HD2 LYS 84 - HE3 LYS 26 OK 17 98 - 17 - 723/5.0=1 HD3 LYS 84 - HE3 LYS 26 OK 17 98 - 17 - 723/5.0=1 HG12 ILE 22 - HE2 LYS 26 lone 8 99 - 8 - ~572=1 HG12 ILE 22 - HE3 LYS 26 lone 8 98 - 8 - ~572=1 HG12 ILE 22 - HE2 LYS 84 lone 7 100 - 7 - ~572=1 HG12 ILE 22 - HE3 LYS 84 lone 7 100 - 7 - ~572=1 HB3 LYS 37 - HE2 LYS 84 lone 7 100 - 7 - HB2 LYS 37 - HE2 LYS 84 lone 7 100 - 7 - HB3 LYS 37 - HE3 LYS 84 lone 7 100 - 7 - HB2 LYS 37 - HE3 LYS 84 lone 7 100 - 7 - HB3 LYS 37 - HE2 LYS 26 lone 7 100 - 6 - HB2 LYS 37 - HE2 LYS 26 lone 7 99 - 6 - HB3 LYS 37 - HE3 LYS 26 lone 6 98 - 6 - HB2 LYS 37 - HE3 LYS 26 lone 6 98 - 6 - QB ALA 77 - HE2 LYS 84 lone 3 100 - 3 - QB ALA 77 - HE3 LYS 84 lone 3 100 - 3 - QB ALA 77 - HE2 LYS 26 lone 3 99 - 3 - QB ALA 77 - HE3 LYS 26 lone 3 98 - 3 - HB2 LYS 51 - HE2 LYS 84 lone 1 63 - 1 - HB2 LYS 51 - HE3 LYS 84 lone 1 62 - 1 - HB2 LYS 51 - HE2 LYS 26 lone 0 62 - 1 - HB2 LYS 51 - HE3 LYS 26 lone 0 59 - 1 - Peak 2928 from cnoeabs.peaks (1.66, 2.98, 41.80 ppm; 3.04 A): 8 out of 40 assignments used, quality = 1.00: * HD3 LYS 84 + HE2 LYS 84 OK 100 100 - 100 - 3.0=100 HD2 LYS 84 + HE2 LYS 84 OK 100 100 - 100 - 3.0=100 HD3 LYS 84 + HE3 LYS 84 OK 100 100 - 100 - 3.0=100 HD2 LYS 84 + HE3 LYS 84 OK 100 100 - 100 - 3.0=100 HD3 LYS 26 + HE2 LYS 26 OK 99 99 - 100 - 3.0=100 HD2 LYS 26 + HE2 LYS 26 OK 99 99 - 100 - 3.0=100 HD3 LYS 26 + HE3 LYS 26 OK 98 98 - 100 - 3.0=100 HD2 LYS 26 + HE3 LYS 26 OK 97 97 - 100 - 3.0=100 HB2 LYS 26 - HE2 LYS 26 OK 32 67 - 48 - 5.0=22, ~723=3, ~722=3...(24) HB2 LYS 26 - HE3 LYS 26 OK 31 64 - 48 - 5.0=22, ~723=3, ~722=3...(24) HD3 LYS 26 - HE3 LYS 84 OK 21 100 - 21 - 2862/4.8=1, 2873/4.8=1 HD3 LYS 26 - HE2 LYS 84 OK 21 100 - 21 - 2862/4.8=1, 2873/4.8=1 HD2 LYS 26 - HE2 LYS 84 OK 21 100 - 21 - 2862/4.8=1, 2873/4.8=1 HD2 LYS 26 - HE3 LYS 84 OK 21 99 - 21 - 2862/4.8=1, 2873/4.8=1 HB2 LYS 26 - HE2 LYS 84 OK 18 68 - 27 - 1.8/724=2, ~724=1...(5) HB2 LYS 26 - HE3 LYS 84 OK 18 68 - 27 - 1.8/724=2, ~724=1...(5) HD3 LYS 84 - HE2 LYS 26 OK 17 100 - 17 - 723/5.0=1 HD2 LYS 84 - HE2 LYS 26 OK 17 100 - 17 - 723/5.0=1 HD3 LYS 84 - HE3 LYS 26 OK 17 98 - 17 - 723/5.0=1 HD2 LYS 84 - HE3 LYS 26 OK 17 98 - 17 - 723/5.0=1 HG12 ILE 22 - HE2 LYS 26 lone 8 100 - 8 - ~572=1 HG12 ILE 22 - HE3 LYS 26 lone 8 98 - 8 - ~572=1 HG12 ILE 22 - HE2 LYS 84 lone 7 100 - 7 - ~572=1 HG12 ILE 22 - HE3 LYS 84 lone 7 100 - 7 - ~572=1 HB3 LYS 37 - HE2 LYS 84 lone 7 100 - 7 - HB2 LYS 37 - HE2 LYS 84 lone 7 100 - 7 - HB3 LYS 37 - HE3 LYS 84 lone 7 100 - 7 - HB2 LYS 37 - HE3 LYS 84 lone 7 99 - 7 - HB3 LYS 37 - HE2 LYS 26 lone 7 100 - 6 - HB2 LYS 37 - HE2 LYS 26 lone 7 99 - 6 - HB3 LYS 37 - HE3 LYS 26 lone 6 98 - 6 - HB2 LYS 37 - HE3 LYS 26 lone 6 97 - 6 - QB ALA 77 - HE2 LYS 84 lone 3 100 - 3 - QB ALA 77 - HE3 LYS 84 lone 3 99 - 3 - QB ALA 77 - HE2 LYS 26 lone 3 99 - 3 - QB ALA 77 - HE3 LYS 26 lone 3 97 - 3 - HB2 LYS 51 - HE2 LYS 84 lone 1 65 - 1 - HB2 LYS 51 - HE3 LYS 84 lone 1 65 - 1 - HB2 LYS 51 - HE2 LYS 26 lone 0 64 - 1 - HB2 LYS 51 - HE3 LYS 26 lone 0 61 - 1 - Peak 2929 from cnoeabs.peaks (2.98, 2.98, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 84 + HE2 LYS 84 OK 100 100 - 100 HE3 LYS 84 + HE3 LYS 84 OK 100 100 - 100 HE2 LYS 26 + HE2 LYS 26 OK 99 99 - 100 HE3 LYS 26 + HE3 LYS 26 OK 95 95 - 100 Peak 2930 from cnoeabs.peaks (2.97, 2.98, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE2 LYS 84 + HE2 LYS 84 OK 100 100 - 100 HE3 LYS 84 + HE3 LYS 84 OK 100 100 - 100 HE2 LYS 26 + HE2 LYS 26 OK 98 98 - 100 HE3 LYS 26 + HE3 LYS 26 OK 92 92 - 100 Reference assignment not found: HE3 LYS 84 - HE2 LYS 84 Peak 2934 from cnoeabs.peaks (1.77, 2.97, 41.80 ppm; 5.24 A): 4 out of 40 assignments used, quality = 1.00: * HB2 LYS 84 + HE3 LYS 84 OK 100 100 - 100 - 4.8=100 HB2 LYS 84 + HE2 LYS 84 OK 100 100 - 100 - 4.8=100 HB2 LYS 84 + HE2 LYS 26 OK 58 99 - 59 - 2862/3.0=6, 2862/3.0=6...(28) HB2 LYS 84 + HE3 LYS 26 OK 56 96 - 59 - 2862/3.0=6, 2862/3.0=6...(28) HB2 ARG 66 - HE3 LYS 84 OK 22 92 - 24 - 7212/7.0=4, 2214/4.8=3...(11) HB2 ARG 66 - HE2 LYS 84 OK 21 91 - 24 - 7212/7.0=4, 2214/4.8=3...(11) HG2 PRO 11 - HE3 LYS 84 OK 12 98 - 12 - 2868/4.8=2, 2846/6.6=2...(5) HG2 PRO 11 - HE2 LYS 84 OK 12 98 - 12 - 2868/4.8=2, 2846/6.6=2...(5) HB3 GLU 49 - HE3 LYS 84 OK 12 99 - 12 - 8127/3.6=2, 8127/3.6=2...(4) HB2 ARG 66 - HE2 LYS 26 OK 12 89 - 13 - 8999/3.8=3, 8999/3.8=3 HB3 GLU 49 - HE2 LYS 84 OK 11 99 - 12 - 8127/3.6=2, 8127/3.6=2...(4) HB2 ARG 66 - HE3 LYS 26 OK 11 84 - 13 - 8999/3.8=3, 8999/3.8=3 HG3 ARG 25 - HE2 LYS 26 OK 11 70 - 16 - 6281/7.0=3, 7540/3.8=2 HG3 ARG 25 - HE3 LYS 26 OK 10 66 - 16 - 6281/7.0=3, 7540/3.8=2 HG2 ARG 25 - HE2 LYS 26 poor 10 62 - 16 - 6281/7.0=3, 7540/3.8=2 HG2 ARG 25 - HE3 LYS 26 poor 9 58 - 16 - 6281/7.0=3, 7540/3.8=2 HB2 ARG 31 - HE3 LYS 84 lone 8 95 - 8 - HB3 ARG 31 - HE3 LYS 84 lone 8 95 - 8 - HB3 ARG 31 - HE2 LYS 84 lone 8 94 - 8 - HB2 ARG 31 - HE2 LYS 84 lone 8 94 - 8 - QE MET 76 - HE2 LYS 26 lone 7 91 - 8 - 8797/5.0=3, 6281/7.0=1 HB3 LYS 21 - HE3 LYS 84 lone 7 81 - 9 - 454/6.6=2, 7212/7.0=1 QE MET 76 - HE3 LYS 26 lone 7 87 - 8 - 8797/5.0=3, 6281/7.0=1 HB3 LYS 21 - HE2 LYS 84 lone 7 80 - 9 - 454/6.6=2, 7212/7.0=1 HB3 GLU 49 - HE2 LYS 26 lone 5 97 - 5 - 1607/7.0=1 HG3 ARG 25 - HE3 LYS 84 lone 5 73 - 7 - HG3 ARG 25 - HE2 LYS 84 lone 5 73 - 7 - HB3 GLU 49 - HE3 LYS 26 lone 5 93 - 5 - 1607/7.0=1 HG2 PRO 11 - HE2 LYS 26 lone 5 96 - 5 - HG2 PRO 11 - HE3 LYS 26 lone 4 92 - 5 - HG2 ARG 25 - HE3 LYS 84 lone 4 65 - 7 - HG2 ARG 25 - HE2 LYS 84 lone 4 65 - 7 - QE MET 76 - HE3 LYS 84 lone 4 95 - 4 - QE MET 76 - HE2 LYS 84 lone 4 94 - 4 - HB2 ARG 31 - HE2 LYS 26 lone 3 91 - 4 - HB3 ARG 31 - HE2 LYS 26 lone 3 91 - 4 - HB2 ARG 31 - HE3 LYS 26 lone 3 87 - 4 - HB3 ARG 31 - HE3 LYS 26 lone 3 87 - 4 - HB3 LYS 21 - HE2 LYS 26 lone 3 77 - 4 - HB3 LYS 21 - HE3 LYS 26 lone 3 73 - 4 - Peak 2936 from cnoeabs.peaks (1.43, 2.97, 41.80 ppm; 3.45 A): 8 out of 32 assignments used, quality = 1.00: * HG2 LYS 84 + HE3 LYS 84 OK 94 100 - 94 - 3.6=90, 2914/3.0=3...(23) HG3 LYS 84 + HE3 LYS 84 OK 94 100 - 94 - 3.6=90, 2914/3.0=3...(23) HG3 LYS 84 + HE2 LYS 84 OK 94 100 - 94 - 3.6=90, 2914/3.0=3...(23) HG2 LYS 84 + HE2 LYS 84 OK 94 100 - 94 - 3.6=90, 2914/3.0=3...(23) HG3 LYS 26 + HE2 LYS 26 OK 53 65 - 82 - 3.8=73, 3.0/778=3...(24) HG2 LYS 26 + HE2 LYS 26 OK 53 65 - 82 - 3.8=73, 3.0/778=3...(24) HG3 LYS 26 + HE3 LYS 26 OK 50 61 - 82 - 3.8=73, 3.0/778=3...(24) HG2 LYS 26 + HE3 LYS 26 OK 50 61 - 82 - 3.8=73, 3.0/778=3...(24) HG2 LYS 84 - HE2 LYS 26 OK 33 99 - 34 - 2896=2, 1.8/2885=1...(12) HG3 LYS 84 - HE2 LYS 26 OK 33 99 - 34 - 2885=2, 1.8/2885=1...(12) HG2 LYS 84 - HE3 LYS 26 OK 32 96 - 34 - 2885=2, 2896/1.8=1...(14) HG3 LYS 84 - HE3 LYS 26 OK 32 96 - 34 - 2885=2, 2896/1.8=1...(14) HG2 LYS 26 - HE3 LYS 84 OK 23 68 - 34 - 2.9/724=2, ~724=2...(9) HG3 LYS 26 - HE3 LYS 84 OK 23 68 - 34 - 2.9/724=2, ~724=2...(9) HG2 LYS 26 - HE2 LYS 84 OK 23 68 - 34 - 2.9/724=2, ~724=2...(9) HG3 LYS 26 - HE2 LYS 84 OK 23 68 - 34 - 2.9/724=2, ~724=2...(9) HB3 ARG 16 - HE3 LYS 84 OK 16 78 - 21 - 3.5/248=3, 212/1.8=2...(12) HB3 ARG 16 - HE2 LYS 84 OK 16 78 - 21 - 3.5/248=2, 212/1.8=2...(12) HG3 LYS 80 - HE2 LYS 26 OK 15 81 - 18 - 2673/3.8=2, 2673/3.8=2...(5) HG3 LYS 80 - HE3 LYS 26 OK 14 77 - 18 - 2673/3.8=2, 2673/3.8=2...(5) HG3 LYS 80 - HE3 LYS 84 lone 8 85 - 9 - HG3 LYS 80 - HE2 LYS 84 lone 8 84 - 9 - HB3 ARG 16 - HE2 LYS 26 lone 6 75 - 8 - HB3 ARG 16 - HE3 LYS 26 lone 5 71 - 7 - HG LEU 35 - HE3 LYS 84 lone 3 95 - 4 - HG LEU 35 - HE2 LYS 84 lone 3 94 - 4 - QB ALA 39 - HE3 LYS 84 lone 3 99 - 3 - QB ALA 39 - HE2 LYS 84 lone 3 98 - 3 - HG LEU 35 - HE2 LYS 26 lone 2 91 - 2 - QB ALA 39 - HE2 LYS 26 lone 2 96 - 2 - HG LEU 35 - HE3 LYS 26 lone 2 87 - 2 - QB ALA 39 - HE3 LYS 26 lone 2 93 - 2 - Peak 2937 from cnoeabs.peaks (1.43, 2.97, 41.80 ppm; 3.45 A): 8 out of 32 assignments used, quality = 1.00: HG2 LYS 84 + HE3 LYS 84 OK 94 100 - 94 - 3.6=90, 2914/3.0=3...(23) * HG3 LYS 84 + HE3 LYS 84 OK 94 100 - 94 - 3.6=90, 2914/3.0=3...(23) HG3 LYS 84 + HE2 LYS 84 OK 94 100 - 94 - 3.6=90, 2914/3.0=3...(23) HG2 LYS 84 + HE2 LYS 84 OK 94 100 - 94 - 3.6=90, 2914/3.0=3...(23) HG3 LYS 26 + HE2 LYS 26 OK 53 65 - 82 - 3.8=73, 3.0/778=3...(24) HG2 LYS 26 + HE2 LYS 26 OK 53 65 - 82 - 3.8=73, 3.0/778=3...(24) HG3 LYS 26 + HE3 LYS 26 OK 50 61 - 82 - 3.8=73, 3.0/778=3...(24) HG2 LYS 26 + HE3 LYS 26 OK 50 61 - 82 - 3.8=73, 3.0/778=3...(24) HG2 LYS 84 - HE2 LYS 26 OK 33 99 - 34 - 2896=2, 1.8/2885=1...(12) HG3 LYS 84 - HE2 LYS 26 OK 33 99 - 34 - 2885=2, 1.8/2885=1...(12) HG2 LYS 84 - HE3 LYS 26 OK 32 96 - 34 - 2885=2, 2896/1.8=1...(14) HG3 LYS 84 - HE3 LYS 26 OK 32 96 - 34 - 2885=2, 2896/1.8=1...(14) HG2 LYS 26 - HE3 LYS 84 OK 23 68 - 34 - 2.9/724=2, ~724=2...(9) HG3 LYS 26 - HE3 LYS 84 OK 23 68 - 34 - 2.9/724=2, ~724=2...(9) HG2 LYS 26 - HE2 LYS 84 OK 23 68 - 34 - 2.9/724=2, ~724=2...(9) HG3 LYS 26 - HE2 LYS 84 OK 23 68 - 34 - 2.9/724=2, ~724=2...(9) HB3 ARG 16 - HE3 LYS 84 OK 16 78 - 21 - 3.5/248=3, 212/1.8=2...(12) HB3 ARG 16 - HE2 LYS 84 OK 16 78 - 21 - 3.5/248=2, 212/1.8=2...(12) HG3 LYS 80 - HE2 LYS 26 OK 15 81 - 18 - 2673/3.8=2, 2673/3.8=2...(5) HG3 LYS 80 - HE3 LYS 26 OK 14 77 - 18 - 2673/3.8=2, 2673/3.8=2...(5) HG3 LYS 80 - HE3 LYS 84 lone 8 85 - 9 - HG3 LYS 80 - HE2 LYS 84 lone 8 84 - 9 - HB3 ARG 16 - HE2 LYS 26 lone 6 75 - 8 - HB3 ARG 16 - HE3 LYS 26 lone 5 71 - 7 - HG LEU 35 - HE3 LYS 84 lone 3 95 - 4 - HG LEU 35 - HE2 LYS 84 lone 3 94 - 4 - QB ALA 39 - HE3 LYS 84 lone 3 99 - 3 - QB ALA 39 - HE2 LYS 84 lone 3 98 - 3 - HG LEU 35 - HE2 LYS 26 lone 2 91 - 2 - QB ALA 39 - HE2 LYS 26 lone 2 96 - 2 - HG LEU 35 - HE3 LYS 26 lone 2 87 - 2 - QB ALA 39 - HE3 LYS 26 lone 2 93 - 2 - Peak 2938 from cnoeabs.peaks (1.66, 2.97, 41.80 ppm; 3.04 A): 8 out of 40 assignments used, quality = 1.00: * HD2 LYS 84 + HE3 LYS 84 OK 100 100 - 100 - 3.0=100 HD3 LYS 84 + HE3 LYS 84 OK 100 100 - 100 - 3.0=100 HD2 LYS 84 + HE2 LYS 84 OK 100 100 - 100 - 3.0=100 HD3 LYS 84 + HE2 LYS 84 OK 100 100 - 100 - 3.0=100 HD3 LYS 26 + HE2 LYS 26 OK 98 98 - 100 - 3.0=100 HD2 LYS 26 + HE2 LYS 26 OK 98 98 - 100 - 3.0=100 HD3 LYS 26 + HE3 LYS 26 OK 95 95 - 100 - 3.0=100 HD2 LYS 26 + HE3 LYS 26 OK 95 95 - 100 - 3.0=100 HB2 LYS 26 - HE2 LYS 26 OK 33 68 - 48 - 5.0=22, ~723=3, ~722=3...(24) HB2 LYS 26 - HE3 LYS 26 OK 31 63 - 48 - 5.0=22, ~723=3, ~722=3...(24) HD3 LYS 26 - HE3 LYS 84 OK 21 100 - 21 - 2862/4.8=1, 2873/4.8=1 HD2 LYS 26 - HE3 LYS 84 OK 21 100 - 21 - 2862/4.8=1, 2873/4.8=1 HD3 LYS 26 - HE2 LYS 84 OK 21 100 - 21 - 2862/4.8=1, 2873/4.8=1 HD2 LYS 26 - HE2 LYS 84 OK 21 100 - 21 - 2862/4.8=1, 2873/4.8=1 HB2 LYS 26 - HE3 LYS 84 OK 19 71 - 27 - 1.8/724=2, ~724=1...(5) HB2 LYS 26 - HE2 LYS 84 OK 19 70 - 27 - 1.8/724=2, ~724=1...(5) HD2 LYS 84 - HE2 LYS 26 OK 17 99 - 17 - 723/5.0=1 HD3 LYS 84 - HE2 LYS 26 OK 17 99 - 17 - 723/5.0=1 HD2 LYS 84 - HE3 LYS 26 OK 17 96 - 17 - 723/5.0=1 HD3 LYS 84 - HE3 LYS 26 OK 17 96 - 17 - 723/5.0=1 HG12 ILE 22 - HE2 LYS 26 lone 8 98 - 8 - ~572=1 HG12 ILE 22 - HE3 LYS 26 lone 7 95 - 8 - ~572=1 HG12 ILE 22 - HE3 LYS 84 lone 7 100 - 7 - ~572=1 HG12 ILE 22 - HE2 LYS 84 lone 7 100 - 7 - ~572=1 HB3 LYS 37 - HE2 LYS 84 lone 7 100 - 7 - HB3 LYS 37 - HE3 LYS 84 lone 7 100 - 7 - HB2 LYS 37 - HE2 LYS 84 lone 7 100 - 7 - HB2 LYS 37 - HE3 LYS 84 lone 7 100 - 7 - HB3 LYS 37 - HE2 LYS 26 lone 6 99 - 6 - HB2 LYS 37 - HE2 LYS 26 lone 6 98 - 6 - HB3 LYS 37 - HE3 LYS 26 lone 6 96 - 6 - HB2 LYS 37 - HE3 LYS 26 lone 6 95 - 6 - QB ALA 77 - HE3 LYS 84 lone 3 100 - 3 - QB ALA 77 - HE2 LYS 84 lone 3 100 - 3 - QB ALA 77 - HE2 LYS 26 lone 3 98 - 3 - QB ALA 77 - HE3 LYS 26 lone 3 95 - 3 - HB2 LYS 51 - HE3 LYS 84 lone 1 63 - 1 - HB2 LYS 51 - HE2 LYS 84 lone 1 62 - 1 - HB2 LYS 51 - HE2 LYS 26 lone 0 60 - 1 - HB2 LYS 51 - HE3 LYS 26 lone 0 56 - 1 - Peak 2939 from cnoeabs.peaks (1.66, 2.97, 41.80 ppm; 3.04 A): 8 out of 40 assignments used, quality = 1.00: * HD3 LYS 84 + HE3 LYS 84 OK 100 100 - 100 - 3.0=100 HD2 LYS 84 + HE3 LYS 84 OK 100 100 - 100 - 3.0=100 HD3 LYS 84 + HE2 LYS 84 OK 100 100 - 100 - 3.0=100 HD2 LYS 84 + HE2 LYS 84 OK 100 100 - 100 - 3.0=100 HD3 LYS 26 + HE2 LYS 26 OK 98 98 - 100 - 3.0=100 HD2 LYS 26 + HE2 LYS 26 OK 98 98 - 100 - 3.0=100 HD3 LYS 26 + HE3 LYS 26 OK 95 95 - 100 - 3.0=100 HD2 LYS 26 + HE3 LYS 26 OK 95 95 - 100 - 3.0=100 HB2 LYS 26 - HE2 LYS 26 OK 31 65 - 48 - 5.0=22, ~723=3, ~722=3...(24) HB2 LYS 26 - HE3 LYS 26 OK 29 61 - 48 - 5.0=22, ~723=3, ~722=3...(24) HD3 LYS 26 - HE3 LYS 84 OK 21 100 - 21 - 2862/4.8=1, 2873/4.8=1 HD2 LYS 26 - HE3 LYS 84 OK 21 100 - 21 - 2862/4.8=1, 2873/4.8=1 HD3 LYS 26 - HE2 LYS 84 OK 21 100 - 21 - 2862/4.8=1, 2873/4.8=1 HD2 LYS 26 - HE2 LYS 84 OK 21 99 - 21 - 2862/4.8=1, 2873/4.8=1 HB2 LYS 26 - HE3 LYS 84 OK 18 68 - 27 - 1.8/724=2, ~724=1...(5) HB2 LYS 26 - HE2 LYS 84 OK 18 68 - 27 - 1.8/724=2, ~724=1...(5) HD3 LYS 84 - HE2 LYS 26 OK 17 99 - 17 - 723/5.0=1 HD2 LYS 84 - HE2 LYS 26 OK 17 99 - 17 - 723/5.0=1 HD3 LYS 84 - HE3 LYS 26 OK 17 96 - 17 - 723/5.0=1 HD2 LYS 84 - HE3 LYS 26 OK 17 96 - 17 - 723/5.0=1 HG12 ILE 22 - HE2 LYS 26 lone 8 99 - 8 - ~572=1 HG12 ILE 22 - HE3 LYS 26 lone 7 95 - 8 - ~572=1 HG12 ILE 22 - HE3 LYS 84 lone 7 100 - 7 - ~572=1 HG12 ILE 22 - HE2 LYS 84 lone 7 100 - 7 - ~572=1 HB3 LYS 37 - HE2 LYS 84 lone 7 100 - 7 - HB3 LYS 37 - HE3 LYS 84 lone 7 100 - 7 - HB2 LYS 37 - HE2 LYS 84 lone 7 99 - 7 - HB2 LYS 37 - HE3 LYS 84 lone 7 100 - 7 - HB3 LYS 37 - HE2 LYS 26 lone 6 99 - 6 - HB2 LYS 37 - HE2 LYS 26 lone 6 98 - 6 - HB3 LYS 37 - HE3 LYS 26 lone 6 95 - 6 - HB2 LYS 37 - HE3 LYS 26 lone 6 95 - 6 - QB ALA 77 - HE3 LYS 84 lone 3 100 - 3 - QB ALA 77 - HE2 LYS 84 lone 3 99 - 3 - QB ALA 77 - HE2 LYS 26 lone 3 98 - 3 - QB ALA 77 - HE3 LYS 26 lone 3 95 - 3 - HB2 LYS 51 - HE3 LYS 84 lone 1 65 - 1 - HB2 LYS 51 - HE2 LYS 84 lone 1 65 - 1 - HB2 LYS 51 - HE2 LYS 26 lone 0 62 - 1 - HB2 LYS 51 - HE3 LYS 26 lone 0 58 - 1 - Peak 2940 from cnoeabs.peaks (2.98, 2.97, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE2 LYS 84 + HE2 LYS 84 OK 100 100 - 100 HE3 LYS 84 + HE3 LYS 84 OK 100 100 - 100 HE2 LYS 26 + HE2 LYS 26 OK 98 98 - 100 HE3 LYS 26 + HE3 LYS 26 OK 92 92 - 100 Reference assignment not found: HE2 LYS 84 - HE3 LYS 84 Peak 2941 from cnoeabs.peaks (2.97, 2.97, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 84 + HE3 LYS 84 OK 100 100 - 100 HE2 LYS 84 + HE2 LYS 84 OK 100 100 - 100 HE2 LYS 26 + HE2 LYS 26 OK 96 96 - 100 HE3 LYS 26 + HE3 LYS 26 OK 89 89 - 100 Peak 2943 from cnoeabs.peaks (8.45, 4.66, 54.13 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 85 + HA ASP 85 OK 100 100 - 100 - 3.0=100 H GLU 56 - HA ASP 85 poor 9 68 - 12 - 7237/3.6=3, 7232=3...(4) H ARG 31 - HA ASP 85 lone 2 76 - 3 - H ARG 63 - HA ASP 85 lone 2 68 - 3 - Peak 2944 from cnoeabs.peaks (4.66, 4.66, 54.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 85 + HA ASP 85 OK 100 100 - 100 Peak 2945 from cnoeabs.peaks (2.61, 4.66, 54.13 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 85 + HA ASP 85 OK 100 100 - 100 - 3.0=100 HG3 MET 59 - HA ASP 85 lone 6 93 - 6 - 7233/3.0=1 HB3 ASN 34 - HA ASP 85 lone 2 85 - 2 - Peak 2946 from cnoeabs.peaks (2.72, 4.66, 54.13 ppm; 4.92 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASP 85 + HA ASP 85 OK 100 100 - 100 - 3.0=100 HG3 MET 82 - HA ASP 85 OK 11 100 - 11 - 7234/3.0=2, 7240/3.6=2...(7) HE3 LYS 51 - HA ASP 85 lone 6 97 - 6 - 7234/3.0=1, 7240/3.6=1 HE2 LYS 51 - HA ASP 85 lone 6 96 - 6 - 7234/3.0=1, 7240/3.6=1 Peak 2948 from cnoeabs.peaks (8.45, 2.61, 41.00 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 85 + HB2 ASP 85 OK 100 100 - 100 - 4.0=100 H GLU 56 - HB2 ASP 85 OK 10 68 - 15 - 2953/1.8=3, 7233=3...(5) H ARG 31 - HB2 ASP 85 lone 3 76 - 3 - H ARG 63 - HB2 ASP 85 lone 2 68 - 4 - Peak 2949 from cnoeabs.peaks (4.66, 2.61, 41.00 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 85 + HB2 ASP 85 OK 100 100 - 100 - 3.0=100 HA SER 46 - HB2 ASP 85 OK 27 100 - 27 - 2954/1.8=8, ~8939=6...(7) HA HIS 3 - HB2 ASP 85 lone 4 89 - 4 - 2954/1.8=1 Peak 2950 from cnoeabs.peaks (2.61, 2.61, 41.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 85 + HB2 ASP 85 OK 100 100 - 100 Peak 2951 from cnoeabs.peaks (2.72, 2.61, 41.00 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASP 85 + HB2 ASP 85 OK 100 100 - 100 - 1.8=100 HG3 MET 82 - HB2 ASP 85 lone 3 100 - 3 - HE3 LYS 51 - HB2 ASP 85 lone 1 97 - 1 - HE2 LYS 51 - HB2 ASP 85 lone 1 96 - 1 - Peak 2952 from cnoeabs.peaks (7.86, 2.61, 41.00 ppm; 6.23 A): 1 out of 3 assignments used, quality = 1.00: * H SER 86 + HB2 ASP 85 OK 100 100 - 100 - 4.4=100 H GLU 49 - HB2 ASP 85 lone 5 60 - 9 - 2957/1.8=2, 7235/4.0=2 H ASP 73 - HB2 ASP 85 lone 3 60 - 5 - 2957/1.8=1 Peak 2953 from cnoeabs.peaks (8.45, 2.72, 41.00 ppm; 4.70 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 85 + HB3 ASP 85 OK 100 100 - 100 - 4.0=100 H GLU 56 - HB3 ASP 85 OK 11 68 - 17 - 2948/1.8=4, 7237/4.4=4...(5) H ARG 31 - HB3 ASP 85 lone 3 76 - 4 - 2948/1.8=1 H ARG 63 - HB3 ASP 85 lone 2 68 - 4 - Peak 2954 from cnoeabs.peaks (4.66, 2.72, 41.00 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 85 + HB3 ASP 85 OK 100 100 - 100 - 3.0=100 HA SER 46 - HB3 ASP 85 OK 27 100 - 27 - 2949/1.8=8, ~8939=6...(7) HA HIS 3 - HB3 ASP 85 lone 3 89 - 4 - 2949/1.8=1 Peak 2955 from cnoeabs.peaks (2.61, 2.72, 41.00 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 85 + HB3 ASP 85 OK 100 100 - 100 - 1.8=100 HG3 MET 59 - HB3 ASP 85 lone 2 93 - 2 - HB3 ASN 34 - HB3 ASP 85 lone 1 85 - 1 - Peak 2956 from cnoeabs.peaks (2.72, 2.72, 41.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 85 + HB3 ASP 85 OK 100 100 - 100 Peak 2957 from cnoeabs.peaks (7.86, 2.72, 41.00 ppm; 5.23 A): 1 out of 3 assignments used, quality = 1.00: * H SER 86 + HB3 ASP 85 OK 100 100 - 100 - 4.4=100 H GLU 49 - HB3 ASP 85 lone 5 60 - 9 - 7235/4.0=2, 2952/1.8=1...(5) H ASP 73 - HB3 ASP 85 lone 2 60 - 4 - Peak 2958 from cnoeabs.peaks (7.86, 4.21, 59.54 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * H SER 86 + HA SER 86 OK 100 100 - 100 - 2.9=100 H GLU 49 - HA SER 86 lone 1 60 - 2 - H ASP 73 - HA SER 86 lone 1 60 - 2 - Peak 2959 from cnoeabs.peaks (4.21, 4.21, 59.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 86 + HA SER 86 OK 100 100 - 100 Peak 2960 from cnoeabs.peaks (3.82, 4.21, 59.54 ppm; 3.69 A): 2 out of 7 assignments used, quality = 1.00: * HB2 SER 86 + HA SER 86 OK 100 100 - 100 - 3.0=100 HB3 SER 86 + HA SER 86 OK 100 100 - 100 - 3.0=100 HA THR 55 - HA SER 86 OK 19 100 - 19 - 1815=5, 3.0/6720=3...(6) HA3 GLY 52 - HA SER 86 lone 9 93 - 9 - 1765=3, 1.8/1759=3 HA GLN 71 - HA SER 86 lone 4 99 - 4 - HA3 GLY 58 - HA SER 86 lone 2 89 - 2 - HA ARG 65 - HA SER 86 lone 2 78 - 2 - Peak 2961 from cnoeabs.peaks (3.82, 4.21, 59.54 ppm; 3.69 A): 2 out of 7 assignments used, quality = 1.00: * HB3 SER 86 + HA SER 86 OK 100 100 - 100 - 3.0=100 HB2 SER 86 + HA SER 86 OK 100 100 - 100 - 3.0=100 HA THR 55 - HA SER 86 OK 19 100 - 19 - 1815=5, 3.0/6720=3...(6) HA3 GLY 52 - HA SER 86 lone 8 92 - 9 - 1765=3, 1.8/1759=3 HA GLN 71 - HA SER 86 lone 4 100 - 4 - HA3 GLY 58 - HA SER 86 lone 2 90 - 2 - HA ARG 65 - HA SER 86 lone 2 81 - 2 - Peak 2962 from cnoeabs.peaks (7.86, 3.82, 64.72 ppm; 4.36 A): 2 out of 6 assignments used, quality = 1.00: * H SER 86 + HB2 SER 86 OK 100 100 - 100 - 4.0=100 H SER 86 + HB3 SER 86 OK 100 100 - 100 - 4.0=100 H ASP 73 - HB3 SER 86 lone 3 60 - 5 - 4.6/6988=1 H ASP 73 - HB2 SER 86 lone 3 60 - 5 - 4.6/6988=1 H GLU 49 - HB3 SER 86 lone 2 60 - 3 - H GLU 49 - HB2 SER 86 lone 2 60 - 3 - Peak 2963 from cnoeabs.peaks (4.21, 3.82, 64.72 ppm; 3.69 A): 2 out of 10 assignments used, quality = 1.00: * HA SER 86 + HB2 SER 86 OK 100 100 - 100 - 3.0=100 HA SER 86 + HB3 SER 86 OK 100 100 - 100 - 3.0=100 HB THR 55 - HB2 SER 86 OK 17 92 - 18 - 1822=3, 1820/1.8=3...(9) HB THR 55 - HB3 SER 86 OK 17 92 - 18 - 1822=3, 1820/1.8=3...(8) HA ALA 77 - HB2 SER 86 lone 2 99 - 2 - HA ALA 77 - HB3 SER 86 lone 2 99 - 2 - HA LEU 41 - HB3 SER 86 lone 2 76 - 2 - HA LEU 41 - HB2 SER 86 lone 2 76 - 2 - HA ARG 25 - HB3 SER 86 lone 1 65 - 1 - HA ARG 25 - HB2 SER 86 lone 1 65 - 1 - Peak 2964 from cnoeabs.peaks (3.82, 3.82, 64.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 86 + HB2 SER 86 OK 100 100 - 100 HB3 SER 86 + HB3 SER 86 OK 100 100 - 100 Peak 2965 from cnoeabs.peaks (3.82, 3.82, 64.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 86 + HB3 SER 86 OK 100 100 - 100 HB2 SER 86 + HB2 SER 86 OK 100 100 - 100 Reference assignment not found: HB3 SER 86 - HB2 SER 86 Peak 2966 from cnoeabs.peaks (7.86, 3.82, 64.72 ppm; 4.36 A): 2 out of 6 assignments used, quality = 1.00: * H SER 86 + HB3 SER 86 OK 100 100 - 100 - 4.0=100 H SER 86 + HB2 SER 86 OK 100 100 - 100 - 4.0=100 H ASP 73 - HB3 SER 86 lone 3 60 - 5 - 4.6/6988=1 H ASP 73 - HB2 SER 86 lone 3 60 - 5 - 4.6/6988=1 H GLU 49 - HB3 SER 86 lone 2 60 - 3 - H GLU 49 - HB2 SER 86 lone 2 60 - 3 - Peak 2967 from cnoeabs.peaks (4.21, 3.82, 64.72 ppm; 3.69 A): 2 out of 10 assignments used, quality = 1.00: * HA SER 86 + HB3 SER 86 OK 100 100 - 100 - 3.0=100 HA SER 86 + HB2 SER 86 OK 100 100 - 100 - 3.0=100 HB THR 55 - HB3 SER 86 OK 17 92 - 18 - 1822=3, 1820/1.8=3...(8) HB THR 55 - HB2 SER 86 OK 17 92 - 18 - 1822=3, 1820/1.8=3...(8) HA ALA 77 - HB2 SER 86 lone 2 99 - 2 - HA ALA 77 - HB3 SER 86 lone 2 99 - 2 - HA LEU 41 - HB3 SER 86 lone 2 76 - 2 - HA LEU 41 - HB2 SER 86 lone 2 76 - 2 - HA ARG 25 - HB3 SER 86 lone 1 65 - 1 - HA ARG 25 - HB2 SER 86 lone 1 65 - 1 - Peak 2968 from cnoeabs.peaks (3.82, 3.82, 64.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 86 + HB3 SER 86 OK 100 100 - 100 HB2 SER 86 + HB2 SER 86 OK 100 100 - 100 Reference assignment not found: HB2 SER 86 - HB3 SER 86 Peak 2969 from cnoeabs.peaks (3.82, 3.82, 64.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 86 + HB3 SER 86 OK 100 100 - 100 HB2 SER 86 + HB2 SER 86 OK 100 100 - 100 Peak 5501 from cnoeabs.peaks (4.64, 7.07, 119.53 ppm; 5.90 A): 1 out of 3 assignments used, quality = 1.00: * HA HIS 3 + HD2 HIS 3 OK 100 100 - 100 - 4.7=100 HA SER 46 - HD2 HIS 3 lone 8 95 - 8 - 7/4.0=3, 12/4.0=2 HA ASP 85 - HD2 HIS 3 lone 5 89 - 6 - 7/4.0=2, 12/4.0=1 Peak 5502 from cnoeabs.peaks (3.18, 7.07, 119.53 ppm; 5.33 A): 1 out of 6 assignments used, quality = 1.00: * HB2 HIS 3 + HD2 HIS 3 OK 100 100 - 100 - 4.0=100 HD3 ARG 63 - HD2 HIS 3 OK 17 96 - 17 - 13/4.0=6, 3/4.7=6, 1.8/5503=5 HD3 ARG 31 - HD2 HIS 3 lone 4 99 - 4 - HD2 ARG 31 - HD2 HIS 3 lone 4 92 - 4 - HD2 ARG 66 - HD2 HIS 3 lone 3 97 - 3 - HD3 ARG 65 - HD2 HIS 3 lone 3 97 - 3 - Peak 5503 from cnoeabs.peaks (3.10, 7.07, 119.53 ppm; 4.99 A): 1 out of 4 assignments used, quality = 1.00: * HB3 HIS 3 + HD2 HIS 3 OK 100 100 - 100 - 4.0=100 HD2 ARG 63 - HD2 HIS 3 OK 14 90 - 16 - 4/4.7=5, 9/4.0=5, 1.8/5502=5 HB3 TYR 60 - HD2 HIS 3 lone 4 100 - 4 - 4/4.7=1 HB3 PHE 74 - HD2 HIS 3 lone 1 57 - 2 - Peak 5504 from cnoeabs.peaks (7.07, 7.07, 119.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 3 + HD2 HIS 3 OK 100 100 - 100 Peak 5536 from cnoeabs.peaks (3.31, 7.16, 120.71 ppm; 5.65 A): 2 out of 3 assignments used, quality = 1.00: HB3 HIS 23 + HD2 HIS 23 OK 100 100 - 100 - 4.0=100 * HB2 HIS 23 + HD2 HIS 23 OK 100 100 - 100 - 4.0=100 HD3 ARG 66 - HD2 HIS 23 lone 3 78 - 3 - Peak 5537 from cnoeabs.peaks (3.31, 7.16, 120.71 ppm; 5.65 A): 2 out of 3 assignments used, quality = 1.00: * HB3 HIS 23 + HD2 HIS 23 OK 100 100 - 100 - 4.0=100 HB2 HIS 23 + HD2 HIS 23 OK 100 100 - 100 - 4.0=100 HD3 ARG 66 - HD2 HIS 23 lone 3 78 - 3 - Peak 5538 from cnoeabs.peaks (7.16, 7.16, 120.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 23 + HD2 HIS 23 OK 100 100 - 100 Peak 5542 from cnoeabs.peaks (4.14, 7.17, 132.78 ppm; 4.76 A): 1 out of 6 assignments used, quality = 1.00: * HA TYR 60 + QD TYR 60 OK 100 100 - 100 - 3.7=100 HA ASP 73 - QD TYR 60 OK 42 87 - 48 - 3.0/8738=11, 8736=9...(14) HA LEU 62 - QD TYR 60 OK 36 100 - 36 - 6811/4.5=9, 1968/2.5=8...(6) HB THR 30 - QD TYR 60 OK 13 87 - 15 - 1968/2.5=2, 6811/4.5=2...(6) HA ARG 31 - QD TYR 60 OK 11 73 - 15 - 1968/2.5=2, 6811/4.5=2...(5) HA PRO 43 - QD TYR 60 OK 10 68 - 14 - 3.6/8395=3, 1499/4.5=3...(6) Peak 5543 from cnoeabs.peaks (3.01, 7.17, 132.78 ppm; 5.16 A): 2 out of 4 assignments used, quality = 1.00: * HB2 TYR 60 + QD TYR 60 OK 100 100 - 100 - 2.5=100 HB2 ASN 28 + QD TYR 60 OK 53 97 - 54 - 1969/2.5=9, 1950/3.7=9...(15) HB3 ASN 12 - QD TYR 60 OK 20 100 - 20 - 6812/4.5=4, 1950/3.7=4...(6) HE3 LYS 26 - QD TYR 60 poor 8 57 - 13 - 7.0/6276=2, 3.0/8407=2...(6) Peak 5544 from cnoeabs.peaks (3.10, 7.17, 132.78 ppm; 4.92 A): 2 out of 3 assignments used, quality = 1.00: * HB3 TYR 60 + QD TYR 60 OK 100 100 - 100 - 2.5=100 HD2 ARG 63 + QD TYR 60 OK 66 95 - 70 - 8488=22, 1.8/8489=16...(14) HB3 HIS 3 - QD TYR 60 OK 12 100 - 11 - 6813/4.5=2, 1951/3.7=2...(5) Peak 5545 from cnoeabs.peaks (7.17, 7.17, 132.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 60 + QD TYR 60 OK 100 100 - 100 Peak 5546 from cnoeabs.peaks (6.60, 7.17, 132.78 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * QE TYR 60 + QD TYR 60 OK 100 100 - 100 - 2.2=100 Peak 5547 from cnoeabs.peaks (7.17, 6.60, 118.86 ppm; 2.92 A): 1 out of 6 assignments used, quality = 1.00: * QD TYR 60 + QE TYR 60 OK 100 100 - 100 - 2.2=100 H ARG 25 - QE TYR 60 OK 17 93 - 18 - 2.9/8398=4, 4.0/8403=2...(9) H LYS 37 - QE TYR 60 OK 13 85 - 16 - 4.6/8301=2, 3.6/8400=2...(7) QD PHE 74 - QE TYR 60 lone 6 76 - 8 - 8349/8350=1 HZ PHE 74 - QE TYR 60 lone 4 78 - 5 - HD2 HIS 23 - QE TYR 60 lone 3 95 - 3 - Peak 5548 from cnoeabs.peaks (6.60, 6.60, 118.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 60 + QE TYR 60 OK 100 100 - 100 Peak 5549 from cnoeabs.peaks (5.08, 6.81, 119.75 ppm; 6.18 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 68 + HD2 HIS 68 OK 100 100 - 100 - 4.7=100 Peak 5550 from cnoeabs.peaks (2.89, 6.81, 119.75 ppm; 4.78 A): 2 out of 9 assignments used, quality = 1.00: * HB2 HIS 68 + HD2 HIS 68 OK 100 100 - 100 - 3.9=100 HB3 HIS 68 + HD2 HIS 68 OK 100 100 - 100 - 3.9=100 HB3 ASP 73 - HD2 HIS 68 OK 12 100 - 12 - 2452/6.0=3, 2291/4.7=3 HE3 LYS 37 - HD2 HIS 68 lone 6 95 - 6 - 3.9/8604=2 HE2 LYS 21 - HD2 HIS 68 lone 4 78 - 5 - 3.6/8604=1 HE2 LYS 80 - HD2 HIS 68 lone 4 92 - 4 - 2291/4.7=1 HG3 MET 42 - HD2 HIS 68 lone 3 68 - 5 - HE3 LYS 80 - HD2 HIS 68 lone 2 65 - 3 - HB2 CYS 54 - HD2 HIS 68 lone 2 83 - 2 - Peak 5551 from cnoeabs.peaks (2.89, 6.81, 119.75 ppm; 4.78 A): 2 out of 9 assignments used, quality = 1.00: * HB3 HIS 68 + HD2 HIS 68 OK 100 100 - 100 - 3.9=100 HB2 HIS 68 + HD2 HIS 68 OK 100 100 - 100 - 3.9=100 HB3 ASP 73 - HD2 HIS 68 OK 12 100 - 12 - 2452/6.0=3, 2292/4.7=3 HE3 LYS 37 - HD2 HIS 68 lone 6 93 - 6 - 3.9/8604=2 HE2 LYS 80 - HD2 HIS 68 lone 4 90 - 4 - 2291/4.7=1 HE2 LYS 21 - HD2 HIS 68 lone 4 76 - 5 - 3.6/8604=1 HG3 MET 42 - HD2 HIS 68 lone 4 71 - 5 - HE3 LYS 80 - HD2 HIS 68 lone 2 63 - 3 - HB2 CYS 54 - HD2 HIS 68 lone 2 81 - 2 - Peak 5552 from cnoeabs.peaks (6.81, 6.81, 119.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 68 + HD2 HIS 68 OK 100 100 - 100 Peak 5556 from cnoeabs.peaks (4.03, 7.15, 131.36 ppm; 6.50 A): 3 out of 10 assignments used, quality = 1.00: * HA PHE 74 + QD PHE 74 OK 100 100 - 100 - 3.7=100 HA ILE 33 + QD PHE 74 OK 70 100 - 71 - 4.2/8756=17, 3.2/7708=15...(18) HA THR 30 + QD PHE 74 OK 53 100 - 53 - 2453/4.5=8, 2455/2.4=8...(17) HA ALA 61 - QD PHE 74 OK 31 92 - 34 - 8451/2.4=7, ~8434=5...(10) HA2 GLY 32 - QD PHE 74 OK 30 100 - 30 - 3.5/5560=6, 991/2.2=3...(9) HD3 PRO 11 - QD PHE 74 OK 26 100 - 27 - 7038/4.5=6, 2465/2.4=3...(8) HA ALA 79 - QD PHE 74 OK 25 100 - 26 - 7038/4.5=6, 8874/4.5=4...(7) HA ALA 48 - QD PHE 74 OK 23 96 - 24 - 8874/4.5=4, 3.6/8735=4...(6) HA ARG 63 - QD PHE 74 OK 18 100 - 18 - 5.1/8488=2, 7024/4.5=2...(6) HA3 GLY 44 - QD PHE 74 OK 10 87 - 12 - 2465/2.4=1, 8240/8254=1 Peak 5557 from cnoeabs.peaks (2.76, 7.15, 131.36 ppm; 5.32 A): 3 out of 3 assignments used, quality = 1.00: * HB2 PHE 74 + QD PHE 74 OK 100 100 - 100 - 2.4=100 HB3 ASN 28 + QD PHE 74 OK 54 97 - 56 - 860/2.2=8, 3.5/5560=7...(19) HE3 LYS 21 + QD PHE 74 OK 47 100 - 47 - ~8948=7, 2455/3.7=6...(14) Peak 5558 from cnoeabs.peaks (3.13, 7.15, 131.36 ppm; 5.59 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PHE 74 + QD PHE 74 OK 100 100 - 100 - 2.4=100 HB2 ASP 73 + QD PHE 74 OK 86 100 - 86 - 4.4/7027=21, 2467/2.4=18...(20) HB3 HIS 3 - QD PHE 74 lone 2 57 - 4 - Peak 5559 from cnoeabs.peaks (7.15, 7.15, 131.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 74 + QD PHE 74 OK 100 100 - 100 Peak 5560 from cnoeabs.peaks (7.24, 7.15, 131.36 ppm; 3.43 A): 1 out of 4 assignments used, quality = 1.00: * QE PHE 74 + QD PHE 74 OK 100 100 - 100 - 2.2=100 HD22 ASN 28 - QD PHE 74 OK 21 89 - 24 - 6336/2.4=5, ~6330=3...(8) H ILE 33 - QD PHE 74 OK 19 78 - 24 - 4.0/7708=4, 5.0/8756=4...(8) HE ARG 16 - QD PHE 74 lone 7 96 - 8 - ~7314=2, ~7313=1, 5566/3.8=1 Peak 5561 from cnoeabs.peaks (7.15, 7.15, 131.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QD PHE 74 + QD PHE 74 OK 100 100 - 100 Reference assignment not found: HZ PHE 74 - QD PHE 74 Peak 5562 from cnoeabs.peaks (7.15, 7.24, 131.30 ppm; 3.44 A): 2 out of 5 assignments used, quality = 1.00: * QD PHE 74 + QE PHE 74 OK 100 100 - 100 - 2.2=100 HZ PHE 74 + QE PHE 74 OK 100 100 - 100 - 2.2=100 H ARG 25 - QE PHE 74 OK 14 98 - 14 - 7565/7564=2, 7613/7612=2 QD TYR 60 - QE PHE 74 poor 9 76 - 12 - 8352/8353=1, ~1971=1, 2468/4.4=1 HD2 HIS 23 - QE PHE 74 lone 5 97 - 5 - Peak 5563 from cnoeabs.peaks (7.24, 7.24, 131.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 74 + QE PHE 74 OK 100 100 - 100 Peak 5564 from cnoeabs.peaks (7.15, 7.24, 131.30 ppm; 3.44 A): 2 out of 5 assignments used, quality = 1.00: * HZ PHE 74 + QE PHE 74 OK 100 100 - 100 - 2.2=100 QD PHE 74 + QE PHE 74 OK 100 100 - 100 - 2.2=100 H ARG 25 - QE PHE 74 OK 14 99 - 14 - 7565/7564=2, 7613/7612=2 QD TYR 60 - QE PHE 74 poor 9 78 - 12 - 8352/8353=1, ~1971=1, 2468/4.4=1 HD2 HIS 23 - QE PHE 74 lone 5 98 - 5 - Peak 5565 from cnoeabs.peaks (7.15, 7.15, 128.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HZ PHE 74 + HZ PHE 74 OK 100 100 - 100 Reference assignment not found: QD PHE 74 - HZ PHE 74 Peak 5566 from cnoeabs.peaks (7.24, 7.15, 128.39 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * QE PHE 74 + HZ PHE 74 OK 100 100 - 100 - 2.2=100 H ILE 33 - HZ PHE 74 OK 18 78 - 23 - 4.0/7708=4, 5.0/7706=4...(7) HD22 ASN 28 - HZ PHE 74 OK 13 89 - 15 - 5560/3.8=3, ~860=2...(5) HE ARG 16 - HZ PHE 74 lone 7 96 - 8 - ~7314=2, ~7313=2, 5560/3.8=1 Peak 5567 from cnoeabs.peaks (7.15, 7.15, 128.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 74 + HZ PHE 74 OK 100 100 - 100 Peak 7245 from cnoeabs.peaks (9.16, 3.71, 50.13 ppm; 5.58 A): 1 out of 1 assignment used, quality = 0.53: H GLY 47 + HD2 PRO 11 OK 53 100 - 53 - 3.6/7247=26, 8088/2.3=9...(8) Peak 7246 from cnoeabs.peaks (4.66, 4.03, 50.13 ppm; 4.42 A): 0 out of 3 assignments used, low quality = 0.40: HA SER 46 - HD3 PRO 11 OK 29 100 - 30 - 7247/1.8=24, ~8084=3, ~8085=2 HA ASP 85 - HD3 PRO 11 OK 15 100 - 15 - 7247/1.8=10, ~7224=2, ~7225=1 HA HIS 3 - HD3 PRO 11 lone 4 93 - 4 - 7247/1.8=3 Peak 7247 from cnoeabs.peaks (4.66, 3.71, 50.13 ppm; 4.54 A): 2 out of 3 assignments used, quality = 0.55: HA SER 46 + HD2 PRO 11 OK 44 100 - 45 - 7246/1.8=24, 3.6/7245=21...(4) HA ASP 85 + HD2 PRO 11 OK 19 100 - 19 - 7246/1.8=13, ~7224=2...(4) HA HIS 3 - HD2 PRO 11 lone 5 87 - 5 - 7246/1.8=4 Peak 7249 from cnoeabs.peaks (8.71, 2.25, 31.60 ppm; 5.28 A): 8 out of 12 assignments used, quality = 0.91: H GLY 32 + HB2 PRO 11 OK 42 96 - 44 - 7250/1.8=17, 6386/3.0=5...(15) H MET 76 + HB2 PRO 11 OK 40 100 - 41 - 7250/1.8=13, 3.6/2489=7...(12) H ARG 16 + HB2 PRO 11 OK 34 83 - 42 - 3.6/7274=28, 7290/1.8=5...(5) H MET 76 + HB VAL 78 OK 24 58 - 42 - 7089/4.0=19, 3.6/2489=12...(5) H ARG 16 + HG2 GLN 71 OK 19 69 - 27 - 3.6/7274=7, 7290/3.0=2...(11) H MET 76 + HG2 GLN 71 OK 17 90 - 19 - 5.0/8784=5, 3.6/2489=4...(6) H LYS 21 + HB2 PRO 11 OK 16 85 - 18 - 7250/1.8=7, 7055/3.0=2...(6) H ARG 16 + HB VAL 78 OK 11 42 - 27 - 7089/4.0=6, 3.6/7274=3...(11) H GLY 32 - HB VAL 78 poor 9 52 - 17 - 7089/4.0=6, 6388/4.4=2...(5) H GLY 32 - HG2 GLN 71 poor 8 83 - 10 - ~8674=2, ~8672=1...(4) H LYS 21 - HB VAL 78 poor 8 43 - 18 - 7089/4.0=4, ~8835=4...(4) H LYS 21 - HG2 GLN 71 lone 7 71 - 10 - ~439=2 Peak 7250 from cnoeabs.peaks (8.70, 1.89, 31.60 ppm; 5.39 A): 3 out of 3 assignments used, quality = 0.69: H GLY 32 + HB3 PRO 11 OK 43 100 - 43 - 7249/1.8=7, 4.6/6394=7...(16) H MET 76 + HB3 PRO 11 OK 35 99 - 35 - 3.6/54=7, 7249/1.8=7...(9) H LYS 21 + HB3 PRO 11 OK 17 99 - 16 - 7249/1.8=3, 7055/3.0=2...(7) Peak 7252 from cnoeabs.peaks (1.98, 4.58, 51.74 ppm; 4.77 A): 8 out of 14 assignments used, quality = 0.90: HB2 GLU 13 + HA ASN 12 OK 52 100 - 52 - 4.0/79=35, 1.8/2759=8...(10) HG2 GLU 13 + HA ASN 12 OK 42 95 - 44 - 120/3.6=30, 3.0/2759=6...(7) HB2 GLU 14 + HA ASN 12 OK 28 97 - 29 - 4.7/80=15, 6045/3.6=5...(7) HB3 GLU 14 + HA ASN 12 OK 19 71 - 27 - 4.7/80=15, 6045/3.6=3...(7) HB2 ARG 63 + HA ASN 12 OK 14 100 - 14 - 106/3.6=6, 7255/4.4=2...(5) HB3 ARG 63 + HA ASN 12 OK 14 100 - 14 - 106/3.6=6, 7255/4.4=2...(5) HG12 ILE 19 + HA ASN 12 OK 11 100 - 11 - 7255/4.4=1, ~7705=1, 7275/81=1 HB ILE 19 + HA ASN 12 OK 10 100 - 10 - 7255/4.4=1, 7275/81=1, ~7705=1 HB2 LEU 20 - HA ASN 12 lone 7 92 - 8 - 7255/4.4=1 HB2 GLU 75 - HA ASN 12 lone 7 98 - 7 - HG2 GLU 75 - HA ASN 12 lone 6 89 - 7 - HB2 LYS 21 - HA ASN 12 lone 6 100 - 6 - HB3 HIS 4 - HA ASN 12 lone 4 100 - 4 - HG3 PRO 43 - HA ASN 12 lone 4 68 - 6 - 6047/3.6=2 Peak 7253 from cnoeabs.peaks (1.98, 3.36, 37.54 ppm; 6.32 A): 4 out of 15 assignments used, quality = 0.95: HB2 GLU 13 + HB2 ASN 12 OK 70 100 - 71 - 4.0/88=46, 4.4/8960=12...(9) HG2 GLU 13 + HB2 ASN 12 OK 59 97 - 61 - 5.0/88=41, 7252/3.0=9...(8) HB2 GLU 14 + HB2 ASN 12 OK 40 96 - 42 - 4.0/8960=13, 4.7/8960=11...(8) HB3 GLU 14 + HB2 ASN 12 OK 26 65 - 40 - 4.0/8960=13, 4.7/8960=11...(8) HB3 ARG 63 - HB2 ASN 12 OK 23 100 - 23 - 106/4.3=7, 7252/3.0=3...(7) HB2 ARG 63 - HB2 ASN 12 OK 23 100 - 22 - 106/4.3=7, 7252/3.0=3...(7) HG12 ILE 19 - HB2 ASN 12 OK 14 100 - 14 - 7255/3.5=3, 7252/3.0=2...(5) HB ILE 19 - HB2 ASN 12 OK 14 100 - 14 - 7255/3.5=3, 7252/3.0=2...(5) HB2 GLU 75 - HB2 ASN 12 OK 11 99 - 11 - 7252/3.0=2, 6047/4.3=1 HB2 LEU 20 - HB2 ASN 12 poor 9 89 - 10 - 7255/3.5=2, 7256/3.5=2 HG2 GLU 75 - HB2 ASN 12 lone 9 92 - 10 - 7252/3.0=1, 6047/4.3=1...(5) HB2 LYS 21 - HB2 ASN 12 lone 9 100 - 9 - 7255/3.5=2, 7252/3.0=1 HB3 HIS 4 - HB2 ASN 12 lone 7 100 - 7 - 7255/3.5=1 HB2 ARG 65 - HB2 ASN 12 poor 6 63 - 10 - 4.0/8960=3, 6047/4.3=2 HG3 PRO 43 - HB2 ASN 12 lone 6 73 - 8 - 6047/4.3=2, 6015/4.0=1 Peak 7254 from cnoeabs.peaks (1.97, 3.01, 37.54 ppm; 5.63 A): 5 out of 34 assignments used, quality = 0.91: HG2 GLU 13 + HB3 ASN 12 OK 55 100 - 55 - 120/4.3=36, 7252/3.0=7...(7) HB2 GLU 13 + HB3 ASN 12 OK 51 97 - 53 - 4.0/95=32, 7252/3.0=8...(8) HB VAL 69 + HB2 ASN 28 OK 40 57 - 69 - 4.0/8628=20, ~7601=16...(11) HB VAL 69 + HB3 ASN 12 OK 19 68 - 28 - 4.0/8628=13, 3.0/7602=4...(6) HB3 ARG 63 + HB3 ASN 12 OK 19 98 - 19 - 106/4.3=6, 7252/3.0=2...(6) HB2 ARG 63 - HB3 ASN 12 OK 18 97 - 18 - 106/4.3=6, 7252/3.0=2...(6) HB2 GLU 14 - HB3 ASN 12 OK 17 76 - 23 - 6045/4.3=5, 7252/3.0=5...(7) HB2 GLU 13 - HB2 ASN 28 OK 12 86 - 14 - 4.0/95=9, 7252/76=1 HG2 GLU 13 - HB2 ASN 28 OK 11 92 - 12 - 5.0/95=8 HB ILE 19 - HB3 ASN 12 poor 10 95 - 10 - 7252/3.0=2, 7255/3.5=1...(5) HG12 ILE 19 - HB3 ASN 12 poor 9 93 - 10 - 7252/3.0=2, 7255/3.5=1...(4) HB2 LYS 21 - HB2 ASN 28 poor 9 83 - 11 - ~475=3, ~486=2, 4.8/851=1 HG2 GLU 75 - HB3 ASN 12 lone 9 100 - 9 - 6015/4.0=1, 7252/3.0=1 HB2 GLU 75 - HB3 ASN 12 lone 9 100 - 9 - 7252/3.0=1, 6047/4.3=1...(4) HG3 PRO 11 - HB3 ASN 12 lone 7 83 - 9 - 6015/4.0=6 HG3 PRO 43 - HB3 ASN 12 lone 7 95 - 7 - 6047/4.3=2, 6015/4.0=2 HG2 GLU 75 - HB2 ASN 28 lone 7 91 - 7 - 8781/7588=3 HB3 ARG 63 - HB2 ASN 28 lone 6 88 - 7 - 1956/1950=1 HB2 ARG 63 - HB2 ASN 28 lone 6 87 - 7 - 1956/1950=1 HB2 LYS 21 - HB3 ASN 12 lone 6 95 - 6 - HB ILE 19 - HB2 ASN 28 lone 6 83 - 7 - ~7586=2 HG12 ILE 19 - HB2 ASN 28 lone 6 82 - 7 - ~7586=1 HB3 LYS 80 - HB2 ASN 28 lone 5 62 - 9 - 8632/8598=2, 2316/8628=1 HB2 ARG 65 - HB3 ASN 12 lone 5 89 - 6 - 6047/4.3=1 HB3 HIS 4 - HB3 ASN 12 lone 5 99 - 5 - HB3 LYS 80 - HB3 ASN 12 lone 5 73 - 7 - 6015/4.0=1 HB2 GLU 75 - HB2 ASN 28 lone 5 91 - 5 - ~8769=1 HB2 LEU 20 - HB3 ASN 12 lone 5 63 - 8 - 7255/3.5=1, 7252/3.0=1 HB2 LEU 20 - HB2 ASN 28 lone 4 53 - 8 - ~7418=1, 7431/8574=1, ~7414=1 HG3 PRO 43 - HB2 ASN 28 lone 4 83 - 5 - HG3 PRO 11 - HB2 ASN 28 lone 4 71 - 6 - HB2 GLU 14 - HB2 ASN 28 lone 3 64 - 5 - HB2 ARG 65 - HB2 ASN 28 lone 3 77 - 4 - HB3 HIS 4 - HB2 ASN 28 lone 2 89 - 3 - Peak 7260 from cnoeabs.peaks (1.44, 2.07, 36.81 ppm; 4.50 A): 6 out of 8 assignments used, quality = 0.80: QB ALA 39 + HG3 GLU 13 OK 34 100 - 34 - 7928/4.1=10, 7261/1.8=8...(8) HB3 ARG 16 + HG3 GLU 13 OK 31 97 - 32 - 105/4.1=9, 7261/1.8=8...(9) HG3 LYS 80 + HG3 GLU 13 OK 24 99 - 24 - 7261/1.8=6, 105/4.1=3...(5) QB ALA 79 + HG3 GLU 13 OK 20 71 - 29 - 7261/1.8=4, 7928/4.1=4...(12) HG3 LYS 84 + HG3 GLU 13 OK 15 96 - 16 - 7261/1.8=4, ~7261=3...(7) HG2 LYS 84 + HG3 GLU 13 OK 15 96 - 16 - 7261/1.8=4, ~7261=3...(7) QB ALA 45 - HG3 GLU 13 lone 8 85 - 9 - 105/4.1=2, 7261/1.8=2 HG LEU 35 - HG3 GLU 13 lone 5 71 - 6 - 7261/1.8=1 Peak 7261 from cnoeabs.peaks (1.44, 1.97, 36.81 ppm; 4.63 A): 6 out of 8 assignments used, quality = 0.82: HB3 ARG 16 + HG2 GLU 13 OK 36 97 - 37 - 105/4.1=10, 7260/1.8=8...(11) QB ALA 39 + HG2 GLU 13 OK 34 100 - 35 - 7928/4.1=11, 7260/1.8=9...(8) HG3 LYS 80 + HG2 GLU 13 OK 25 99 - 25 - 7260/1.8=6, 105/4.1=3...(5) QB ALA 79 + HG2 GLU 13 OK 19 71 - 26 - 7260/1.8=5, 7928/4.1=4...(10) HG3 LYS 84 + HG2 GLU 13 OK 16 96 - 17 - 7260/1.8=4, ~7260=3...(7) HG2 LYS 84 + HG2 GLU 13 OK 16 96 - 17 - 7260/1.8=4, ~7260=3...(7) QB ALA 45 - HG2 GLU 13 lone 8 85 - 9 - 105/4.1=2, 7260/1.8=2 HG LEU 35 - HG2 GLU 13 lone 6 71 - 8 - 7260/1.8=1 Peak 7262 from cnoeabs.peaks (1.44, 1.98, 29.91 ppm; 5.48 A): 5 out of 24 assignments used, quality = 0.92: HB3 ARG 16 + HB2 GLU 13 OK 64 93 - 69 - 205/3.0=15, ~104=15...(17) QB ALA 39 + HB2 GLU 13 OK 46 100 - 47 - 7928/3.0=17, 7260/3.0=9...(8) HG3 LYS 80 + HB2 GLU 13 OK 31 97 - 32 - 7260/3.0=7, 7261/3.0=7...(5) HG2 LYS 84 + HB2 GLU 13 OK 25 99 - 25 - 7260/3.0=4, 7261/3.0=4...(8) HG3 LYS 84 + HB2 GLU 13 OK 25 99 - 25 - 7260/3.0=4, 7261/3.0=4...(8) QB ALA 79 - HB2 GLU 13 OK 21 60 - 35 - 7928/3.0=6, 7260/3.0=6...(10) HG3 LYS 80 - HB2 ARG 63 OK 19 95 - 19 - ~2042=2, 3.0/2052=2...(10) HG3 LYS 80 - HB3 ARG 63 OK 19 95 - 19 - ~2042=2, 3.0/2052=2...(10) QB ALA 79 - HB2 ARG 63 OK 18 59 - 30 - ~8993=5, 2.9/8994=3...(13) QB ALA 79 - HB3 ARG 63 OK 18 59 - 30 - ~8993=5, 2.9/8994=3...(12) HG LEU 35 - HB2 GLU 13 OK 10 81 - 13 - 7261/3.0=2, ~7789=2...(4) QB ALA 45 - HB2 GLU 13 OK 10 76 - 13 - 105/3.0=3, 7260/3.0=2...(4) QB ALA 39 - HB3 ARG 63 lone 10 100 - 10 - ~8487=1 QB ALA 39 - HB2 ARG 63 lone 10 100 - 10 - ~8487=1 HB3 ARG 16 - HB2 ARG 63 lone 7 92 - 8 - HB3 ARG 16 - HB3 ARG 63 lone 7 92 - 8 - HG LEU 35 - HB2 ARG 63 lone 7 79 - 8 - HG LEU 35 - HB3 ARG 63 lone 7 79 - 9 - HG2 LYS 84 - HB2 ARG 63 lone 7 98 - 7 - 2887/4.0=1 HG3 LYS 84 - HB2 ARG 63 lone 7 98 - 7 - 2887/4.0=1 HG2 LYS 84 - HB3 ARG 63 lone 7 98 - 7 - 2898/4.0=1 HG3 LYS 84 - HB3 ARG 63 lone 7 98 - 7 - 2898/4.0=1 QB ALA 45 - HB2 ARG 63 lone 4 74 - 6 - QB ALA 45 - HB3 ARG 63 lone 4 74 - 6 - Peak 7263 from cnoeabs.peaks (1.45, 2.09, 29.91 ppm; 4.80 A): 6 out of 16 assignments used, quality = 0.94: HB3 ARG 16 + HB3 GLU 13 OK 58 99 - 59 - 105/3.0=13, ~104=12...(14) QB ALA 39 + HB3 GLU 13 OK 40 99 - 41 - 7928/3.0=14, 7260/3.0=8...(7) QB ALA 45 + HB2 MET 82 OK 34 86 - 40 - 8914/4.3=16, 8066/2.9=10...(5) QB ALA 79 + HB2 MET 82 OK 29 73 - 40 - ~2766=7, 2.1/2616=7...(10) HG3 LYS 80 + HB3 GLU 13 OK 27 100 - 27 - 7260/3.0=6, 7261/3.0=5...(4) HB3 ARG 16 + HB2 MET 82 OK 27 96 - 27 - 8914/4.3=5, 8935/4.7=3...(10) QB ALA 79 - HB3 GLU 13 OK 25 76 - 33 - 7928/3.0=5, 2.1/2616=5...(13) QB ALA 39 - HB2 MET 82 OK 23 98 - 23 - 7921/4.7=4, 7938=3...(8) HG3 LYS 84 - HB3 GLU 13 OK 19 93 - 20 - 7260/3.0=4, 7261/3.0=3...(8) HG2 LYS 84 - HB3 GLU 13 OK 19 93 - 20 - 7260/3.0=4, 7261/3.0=3...(8) HG3 LYS 80 - HB2 MET 82 OK 15 98 - 15 - 8909/4.0=3, 8935/4.7=3 QB ALA 45 - HB3 GLU 13 OK 13 89 - 14 - 105/3.0=3, 7260/3.0=2 HG2 LYS 84 - HB2 MET 82 lone 7 90 - 7 - 8935/4.7=4 HG3 LYS 84 - HB2 MET 82 lone 7 90 - 7 - 8935/4.7=4 HG LEU 35 - HB3 GLU 13 lone 6 65 - 10 - 2.1/7789=1, 7261/3.0=1 HG LEU 35 - HB2 MET 82 lone 4 63 - 7 - 2.1/7789=1, 4.3/1074=1, ~7789=1 Peak 7264 from cnoeabs.peaks (3.89, 2.07, 36.81 ppm; 5.09 A): 5 out of 7 assignments used, quality = 0.85: HA GLU 14 + HG3 GLU 13 OK 69 100 - 70 - 3.0/133=18, 7265/1.8=11...(15) HA GLU 56 + HG3 GLU 13 OK 21 98 - 21 - 7267/4.1=7, 7265/1.8=4...(6) HA LEU 20 + HG3 GLU 13 OK 17 100 - 17 - 7265/1.8=4, 7267/4.1=3...(4) HA2 GLY 52 + HG3 GLU 13 OK 16 92 - 17 - 8199/4.1=8, 7265/1.8=4...(4) HA GLU 40 + HG3 GLU 13 OK 14 87 - 16 - 4.5/7260=6, 7265/1.8=3...(4) HA VAL 67 - HG3 GLU 13 lone 6 100 - 6 - 7265/1.8=1, 7267/4.1=1 HB2 SER 46 - HG3 GLU 13 lone 3 89 - 3 - Peak 7265 from cnoeabs.peaks (3.88, 1.97, 36.81 ppm; 5.97 A): 5 out of 7 assignments used, quality = 0.91: HA GLU 14 + HG2 GLU 13 OK 75 92 - 82 - 7264/1.8=21, 3.0/126=18...(18) HA GLU 56 + HG2 GLU 13 OK 28 100 - 28 - 8313/4.1=9, 7264/1.8=6...(8) HA2 GLY 52 + HG2 GLU 13 OK 23 100 - 23 - 8199/4.1=12, 7264/1.8=5...(4) HA LEU 20 + HG2 GLU 13 OK 23 96 - 23 - 7264/1.8=5, 7267/4.1=3...(4) HA GLU 40 + HG2 GLU 13 OK 20 99 - 21 - 4.5/7261=8, 7264/1.8=4...(4) HA VAL 67 - HG2 GLU 13 lone 8 92 - 8 - 7264/1.8=2, 7267/4.1=1 HB2 SER 46 - HG2 GLU 13 lone 3 63 - 5 - Peak 7266 from cnoeabs.peaks (3.89, 1.98, 29.91 ppm; 5.09 A): 4 out of 21 assignments used, quality = 0.95: HA GLU 14 + HB2 GLU 13 OK 73 99 - 74 - 7264/3.0=16, ~6057=14...(19) HA GLU 56 + HB2 ARG 63 OK 47 99 - 47 - 1831/4.0=7, 8299/4.7=6...(20) HA GLU 56 + HB3 ARG 63 OK 47 99 - 47 - 1831/4.0=7, 8299/4.7=6...(20) HA GLU 56 + HB2 GLU 13 OK 38 99 - 38 - 7267/3.0=8, ~6727=7...(10) HA LEU 20 - HB2 GLU 13 OK 27 100 - 27 - 6060/4.4=5, 7264/3.0=4...(7) HA GLU 14 - HB2 ARG 63 OK 23 98 - 23 - ~8487=4, 3.0/112=3...(10) HA GLU 14 - HB3 ARG 63 OK 23 98 - 23 - ~8487=4, 3.0/112=3...(10) HA2 GLY 52 - HB2 GLU 13 OK 20 96 - 21 - 8199/3.0=10, 7264/3.0=4...(5) HA GLU 40 - HB2 GLU 13 OK 17 92 - 18 - 7267/3.0=3, 7264/3.0=3...(6) HA LEU 20 - HB2 ARG 63 OK 13 99 - 12 - HA LEU 20 - HB3 ARG 63 OK 13 99 - 12 - HA VAL 67 - HB2 GLU 13 lone 9 99 - 8 - 7264/3.0=1, 7267/3.0=1...(4) HA GLU 40 - HB2 ARG 63 lone 6 91 - 6 - HA GLU 40 - HB3 ARG 63 lone 6 90 - 6 - HA2 GLY 52 - HB2 ARG 63 lone 5 94 - 5 - HA2 GLY 52 - HB3 ARG 63 lone 5 94 - 5 - HA VAL 67 - HB2 ARG 63 lone 4 98 - 4 - 9030/4.7=1 HA VAL 67 - HB3 ARG 63 lone 4 98 - 4 - 9030/4.7=1 HB2 SER 46 - HB2 GLU 13 lone 4 83 - 5 - HB2 SER 46 - HB2 ARG 63 lone 2 81 - 2 - HB2 SER 46 - HB3 ARG 63 lone 2 81 - 2 - Peak 7267 from cnoeabs.peaks (3.89, 3.56, 61.09 ppm; 5.41 A): 3 out of 7 assignments used, quality = 0.95: HA GLU 14 + HA GLU 13 OK 81 100 - 81 - ~6054=26, ~6049=18...(19) HA GLU 56 + HA GLU 13 OK 63 95 - 67 - 3.0/6727=13, 3.0/1841=12...(18) HA2 GLY 52 + HA GLU 13 OK 34 85 - 40 - 8199=14, 3.6/6687=10...(11) HA GLU 40 - HA GLU 13 OK 28 78 - 35 - 4.5/7928=12, 6060/3.6=3...(10) HA LEU 20 - HA GLU 13 OK 28 100 - 27 - 6060/3.6=6, 7264/4.1=4...(7) HA VAL 67 - HA GLU 13 OK 11 100 - 10 - 6060/3.6=2, 7264/4.1=1 HB2 SER 46 - HA GLU 13 lone 5 95 - 5 - Peak 7269 from cnoeabs.peaks (4.27, 2.00, 28.76 ppm; 4.93 A): 3 out of 9 assignments used, quality = 0.95: HA ALA 15 + HB3 GLU 14 OK 77 100 - 77 - 3.0/157=15, 7280=12...(16) HA ALA 15 + HB2 GLU 14 OK 70 91 - 77 - 3.0/157=14, 7280=12...(16) HA ALA 15 + HG12 ILE 19 OK 33 72 - 47 - 6137/4.8=15, ~7277=6...(14) HA MET 59 - HB3 GLU 14 OK 15 99 - 14 - 6077/4.7=4, 8384/3.0=2...(6) HA MET 59 - HB2 GLU 14 OK 13 89 - 15 - 6077/4.7=4, 8384/3.0=2...(6) HA MET 59 - HG12 ILE 19 poor 8 71 - 11 - 6137/4.8=4, 8375/2.1=2 HA GLN 83 - HG12 ILE 19 lone 5 55 - 9 - 6137/4.8=5, 3.6/358=1 HA GLN 83 - HB3 GLU 14 lone 4 85 - 5 - 6077/4.7=2 HA GLN 83 - HB2 GLU 14 lone 4 73 - 5 - 6077/4.7=2 Peak 7270 from cnoeabs.peaks (8.55, 1.51, 18.34 ppm; 3.88 A): 2 out of 3 assignments used, quality = 0.78: H ASN 12 + QB ALA 15 OK 74 100 - 74 - 7251=28, 3.5/8963=24...(8) H LEU 35 + QB ALA 15 OK 14 99 - 14 - 4.6/6406=4, 4.7/8982=2...(5) H VAL 69 - QB ALA 15 lone 7 98 - 7 - 73/81=1 Peak 7271 from cnoeabs.peaks (3.94, 1.51, 18.34 ppm; 5.08 A): 2 out of 6 assignments used, quality = 1.00: HA ARG 16 + QB ALA 15 OK 99 99 - 100 - 4.9=100 HA LEU 17 + QB ALA 15 OK 75 97 - 78 - 3.0/7281=30, ~6080=14...(13) HA GLU 72 - QB ALA 15 OK 16 100 - 16 - 184/3.6=7, 2.9/7276=2 HA LYS 37 - QB ALA 15 OK 15 100 - 15 - 6089/3.6=3, 6.5/7272=2...(4) HA GLU 49 - QB ALA 15 OK 14 90 - 15 - 6089/3.6=3, 4.0/7274=2...(5) HA CYS 54 - QB ALA 15 lone 6 89 - 7 - 6089/3.6=1 Peak 7272 from cnoeabs.peaks (2.82, 1.51, 18.34 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.90: HB3 ASP 18 + QB ALA 15 OK 90 100 - 90 - 178/2.1=45, ~177=32...(8) HE2 LYS 37 - QB ALA 15 poor 10 92 - 10 - 178/2.1=2, 1261/4.9=2 Peak 7273 from cnoeabs.peaks (2.63, 1.51, 18.34 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.81: HB2 ASP 18 + QB ALA 15 OK 81 87 - 93 - 1.8/7272=43, ~178=41...(8) HB2 ASP 85 - QB ALA 15 lone 1 60 - 2 - Peak 7274 from cnoeabs.peaks (2.25, 1.51, 18.34 ppm; 3.61 A): 2 out of 7 assignments used, quality = 0.62: HB2 PRO 11 + QB ALA 15 OK 56 99 - 56 - 2.3/8963=28, 1.8/8565=16...(5) HG2 GLN 71 + QB ALA 15 OK 14 78 - 17 - 8703=4, 41/8963=3...(8) HB VAL 78 - QB ALA 15 lone 6 68 - 8 - 2.1/7277=1, 8703=1, 34/8963=1 HG3 GLU 49 - QB ALA 15 lone 5 92 - 5 - 1616/4.9=1 HB3 MET 42 - QB ALA 15 lone 3 83 - 4 - HG2 GLU 56 - QB ALA 15 lone 3 100 - 3 - HG2 GLU 64 - QB ALA 15 lone 1 71 - 1 - Peak 7275 from cnoeabs.peaks (1.99, 1.51, 18.34 ppm; 4.04 A): 5 out of 13 assignments used, quality = 0.94: HB2 GLU 14 + QB ALA 15 OK 63 100 - 63 - 4.7/6078=20, ~157=8...(14) HB3 GLU 14 + QB ALA 15 OK 51 83 - 62 - 4.7/6078=20, 7269/2.1=7...(13) HB ILE 19 + QB ALA 15 OK 38 100 - 38 - 3.8/7370=7, 334/4.9=7...(12) HG12 ILE 19 + QB ALA 15 OK 33 100 - 33 - 2.1/7277=6, 4.8/7370=6...(10) HB2 LEU 20 + QB ALA 15 OK 25 97 - 26 - ~7410=3, ~383=3...(8) HB2 GLU 75 - QB ALA 15 OK 14 93 - 15 - 4.1/183=3, 2490/4.9=3...(5) HB2 GLU 13 - QB ALA 15 OK 13 99 - 14 - 6073/2.9=4, 7289/3.6=2...(5) HG2 GLU 75 - QB ALA 15 OK 11 78 - 14 - 8771/4.9=4, 5.0/183=2 HB2 LYS 21 - QB ALA 15 poor 10 100 - 10 - 4.8/7475=1, 6073/2.9=1 HG2 GLU 13 - QB ALA 15 poor 10 87 - 11 - 6073/2.9=2, ~6073=2...(5) HB3 ARG 63 - QB ALA 15 lone 7 98 - 7 - HB2 ARG 63 - QB ALA 15 lone 7 99 - 7 - HB3 HIS 4 - QB ALA 15 lone 2 97 - 2 - Peak 7276 from cnoeabs.peaks (1.89, 1.51, 18.34 ppm; 3.72 A): 4 out of 11 assignments used, quality = 0.87: HB3 PRO 11 + QB ALA 15 OK 68 100 - 68 - 2.3/8963=29, 1.8/7274=25...(5) HB ILE 33 + QB ALA 15 OK 39 93 - 42 - 1009=10, 2.1/1017=7...(12) HB2 GLN 71 + QB ALA 15 OK 19 99 - 19 - 3.0/7274=5, 3.0/8680=3...(6) HB2 MET 59 + QB ALA 15 OK 18 93 - 19 - 3.0/181=4, 1908/2.1=4...(6) QE MET 42 - QB ALA 15 poor 9 81 - 11 - 7290/3.6=3, 8005/4.9=2 HB3 GLU 72 - QB ALA 15 lone 8 97 - 9 - 2415/4.9=3, 7290/3.6=2 HB VAL 67 - QB ALA 15 lone 6 96 - 6 - 8569/81=1 HB3 LYS 84 - QB ALA 15 lone 4 93 - 4 - HB3 ARG 66 - QB ALA 15 lone 4 83 - 4 - HB2 PRO 43 - QB ALA 15 lone 3 78 - 4 - HB2 HIS 4 - QB ALA 15 lone 1 89 - 2 - Peak 7277 from cnoeabs.peaks (0.89, 1.51, 18.34 ppm; 4.71 A): 6 out of 7 assignments used, quality = 0.89: QD1 ILE 19 + QB ALA 15 OK 44 100 - 44 - 4.9/7370=8, 7394/4.9=7...(13) QD1 LEU 62 + QB ALA 15 OK 40 100 - 40 - 3.1/7279=12, 3.1/7279=12...(8) QD1 ILE 33 + QB ALA 15 OK 40 81 - 49 - 3.2/1009=10, 3.3/1017=8...(12) QD2 LEU 62 + QB ALA 15 OK 32 83 - 39 - 3.1/7279=12, 3.1/7279=12...(8) QG1 VAL 78 + QB ALA 15 OK 13 81 - 16 - 2.1/7274=3, 8719/4.9=2...(4) QD1 LEU 41 + QB ALA 15 OK 12 97 - 12 - 3.1/7279=2, 8719/4.9=2...(4) QD2 LEU 41 - QB ALA 15 lone 8 89 - 9 - 3.1/7279=2, 8719/4.9=1...(4) Peak 7279 from cnoeabs.peaks (1.75, 1.51, 18.34 ppm; 4.66 A): 3 out of 5 assignments used, quality = 0.59: HB2 LEU 62 + QB ALA 15 OK 32 97 - 33 - 3.1/7277=7, 1995/2.1=5...(8) HB3 LEU 62 + QB ALA 15 OK 31 96 - 33 - 3.1/7277=7, 1995/2.1=5...(8) HB ILE 22 + QB ALA 15 OK 13 83 - 16 - 551/2.9=3, ~559=2...(6) HB3 LEU 41 - QB ALA 15 lone 6 99 - 7 - 3.1/7277=2, 3.1/7277=1 HB2 LYS 84 - QB ALA 15 lone 3 73 - 4 - Peak 7280 from cnoeabs.peaks (2.00, 4.26, 54.45 ppm; 4.68 A): 3 out of 12 assignments used, quality = 0.96: HB3 GLU 14 + HA ALA 15 OK 75 100 - 76 - 157/3.0=15, 7269=14...(16) HB2 GLU 14 + HA ALA 15 OK 74 97 - 76 - 157/3.0=13, 7269=13...(16) HG12 ILE 19 + HA ALA 15 OK 37 85 - 43 - 4.8/6137=14, 7269=6...(13) HB ILE 19 - HA ALA 15 OK 36 83 - 44 - 3.8/6137=17, 7275/2.1=5...(15) HB2 LEU 20 - HA ALA 15 OK 27 100 - 27 - ~7410=4, 6074/3.0=4...(8) HB2 GLU 13 - HA ALA 15 OK 16 78 - 20 - 4.4/176=7, 6073/3.0=5...(5) HB2 ARG 63 - HA ALA 15 poor 10 76 - 13 - 4.0/6838=6, 6073/3.0=1 HB3 ARG 63 - HA ALA 15 poor 10 73 - 13 - 4.0/6838=6, 6073/3.0=1 HB2 GLU 75 - HA ALA 15 poor 9 60 - 15 - 4.1/175=3, 7289/3.6=3...(6) HB2 LYS 21 - HA ALA 15 lone 7 83 - 9 - 7275/2.1=1, 6073/3.0=1 HB3 HIS 4 - HA ALA 15 lone 2 71 - 2 - HB3 MET 27 - HA ALA 15 lone 2 57 - 3 - Peak 7281 from cnoeabs.peaks (8.02, 1.51, 18.34 ppm; 4.75 A): 0 out of 3 assignments used, low quality = 0.42: H LEU 17 - QB ALA 15 OK 42 63 - 67 - 4.6/6088=20, 6080/2.9=15...(12) H ALA 77 - QB ALA 15 lone 7 81 - 9 - 4.6/183=4, 7075/3.6=2 H GLY 44 - QB ALA 15 lone 2 73 - 3 - Peak 7288 from cnoeabs.peaks (1.92, 2.96, 44.65 ppm; 5.29 A): 5 out of 15 assignments used, quality = 0.94: QE MET 42 + HD2 ARG 16 OK 66 93 - 71 - 4.3/8040=18, 4.3/8036=17...(18) HB ILE 33 + HD2 ARG 16 OK 52 81 - 65 - 3.0/238=7, 1008/3.0=6...(28) HB2 MET 59 + HD2 ARG 16 OK 32 81 - 40 - ~8380=6, 1.8/237=6...(14) QE MET 59 + HD2 ARG 16 OK 29 95 - 31 - 8378/3.0=9, ~8380=5...(8) QE MET 82 + HD2 ARG 16 OK 29 100 - 29 - 8914/3.5=7, 8914/8064=5...(10) HB3 LYS 80 - HD2 ARG 16 OK 24 81 - 30 - 3.0/236=4, ~7302=3...(15) HB2 GLU 56 - HD2 ARG 16 OK 24 100 - 23 - 1841/8957=4, 3.0/8040=3...(7) HB VAL 81 - HD2 ARG 16 OK 23 97 - 24 - 8902/3.0=4, ~8898=3...(9) HG3 PRO 11 - HD2 ARG 16 OK 15 71 - 22 - ~8566=4, 2.3/235=2...(8) HB2 PRO 43 - HD2 ARG 16 OK 11 95 - 11 - 8157/8155=2, ~8050=2 HB3 ARG 36 - HD2 ARG 16 OK 10 100 - 10 - 1841/8957=1, ~1125=1 HB VAL 69 - HD2 ARG 16 poor 10 85 - 11 - ~8618=2, ~8638=2, ~8641=2 HB2 ARG 25 - HD2 ARG 16 lone 6 100 - 6 - 8157/8155=1 HB VAL 67 - HD2 ARG 16 lone 4 76 - 5 - HB2 ARG 65 - HD2 ARG 16 lone 1 63 - 2 - Peak 7291 from cnoeabs.peaks (1.92, 2.22, 30.46 ppm; 4.50 A): 6 out of 30 assignments used, quality = 0.94: QE MET 42 + HB2 ARG 16 OK 53 97 - 55 - 8017/1.8=11, 7995/4.3=7...(16) HB ILE 33 + HB2 ARG 16 OK 50 87 - 57 - 1008/3.0=5, 3.2/9016=5...(29) QE MET 42 + HB VAL 50 OK 34 57 - 60 - 8020/2.1=21, 8008/3.0=13...(8) HB2 MET 59 + HB2 ARG 16 OK 29 87 - 34 - ~8380=4, 1.8/200=4...(15) HB2 PRO 43 + HB VAL 50 OK 25 57 - 43 - 8157/2.1=7, 8163/2.1=5...(13) QE MET 59 + HB2 ARG 16 OK 23 90 - 26 - 8378/3.0=7, ~8380=4...(7) QE MET 82 - HB2 ARG 16 OK 22 100 - 22 - 8914/1.8=7, 2794/3.0=3...(5) HB VAL 81 - HB2 ARG 16 OK 21 95 - 22 - ~8898=4, 8902/3.0=3...(7) HB2 GLU 56 - HB2 ARG 16 OK 19 100 - 19 - 1841/195=2, 7288/3.5=2...(5) HB3 LYS 80 - HB2 ARG 16 OK 19 73 - 25 - ~2640=3, 3.0/199=2...(12) QE MET 82 - HB VAL 50 OK 16 62 - 26 - 8919/3.0=6, 8157/2.1=4...(6) HB VAL 81 - HB VAL 50 OK 15 54 - 28 - 2730/3.0=8, ~8891=5...(7) HB2 ARG 25 - HB VAL 50 OK 15 62 - 24 - 8163/2.1=5, 8157/2.1=4...(8) HB3 PRO 11 - HB2 ARG 16 OK 14 60 - 22 - 8566/3.0=3, 7290/4.1=3...(8) HG3 PRO 11 - HB2 ARG 16 OK 13 63 - 21 - ~8566=3, 2.3/50=1...(8) HB3 ARG 36 - HB2 ARG 16 lone 9 100 - 9 - ~1125=2 HB ILE 33 - HB VAL 50 poor 9 48 - 19 - 8163/2.1=3, 8157/2.1=3...(5) HB2 PRO 43 - HB2 ARG 16 lone 9 97 - 9 - ~8050=2 HB2 ARG 25 - HB2 ARG 16 lone 8 100 - 8 - 645/4.3=2 HG3 PRO 11 - HB VAL 50 poor 8 32 - 25 - ~8158=4, ~8163=2...(14) HB3 LYS 80 - HB VAL 50 poor 7 38 - 19 - ~8154=3, 8157/2.1=2...(8) HB3 PRO 11 - HB VAL 50 poor 7 30 - 24 - ~8158=3, 8163/2.1=3...(9) HB2 GLU 56 - HB VAL 50 poor 6 62 - 10 - 8157/2.1=2, 8163/2.1=1 HB3 ARG 36 - HB VAL 50 lone 5 61 - 9 - 8157/2.1=3 HB VAL 69 - HB2 ARG 16 lone 5 78 - 6 - ~8618=1 HB VAL 67 - HB2 ARG 16 lone 3 83 - 4 - QE MET 59 - HB VAL 50 lone 3 51 - 6 - HB2 MET 59 - HB VAL 50 lone 3 48 - 6 - HB VAL 69 - HB VAL 50 lone 3 42 - 6 - HB VAL 67 - HB VAL 50 lone 2 45 - 4 - Peak 7293 from cnoeabs.peaks (2.34, 1.13, 28.98 ppm; 5.16 A): 3 out of 3 assignments used, quality = 0.89: HB3 GLN 71 + HG12 ILE 33 OK 76 78 - 98 - 7727/1.8=39, 7721/4.2=34...(31) HB3 GLN 71 + HG3 ARG 16 OK 37 99 - 37 - 3.9/8676=5, 2374/3.0=4...(18) HB3 GLN 71 + HG13 ILE 19 OK 30 52 - 57 - 7729/2.1=8, 3.9/8676=8...(20) Peak 7296 from cnoeabs.peaks (1.66, 2.14, 28.98 ppm; 4.87 A): 11 out of 20 assignments used, quality = 0.90: HD3 LYS 84 + HG2 ARG 16 OK 36 100 - 37 - 3.0/221=4, 3.0/221=4...(13) HD2 LYS 84 + HG2 ARG 16 OK 36 100 - 36 - 3.0/221=4, 3.0/221=4...(13) HB3 LYS 37 + HG2 ARG 16 OK 19 100 - 19 - 3.0/216=2, ~207=2...(11) HB2 LYS 37 + HG2 ARG 16 OK 19 99 - 19 - 3.0/216=2, ~207=2...(11) HG12 ILE 22 + HG2 ARG 16 OK 16 100 - 16 - ~7498=5, ~7300=3...(4) HG12 ILE 22 + HB3 GLU 75 OK 16 63 - 26 - 8787/4.0=4, ~7486=4...(9) QB ALA 77 + HB3 GLU 75 OK 15 61 - 25 - 2583/4.0=9, ~7074=5...(6) HD3 LYS 26 + HG2 ARG 16 OK 12 100 - 12 - 3.0/221=2, 3.0/221=1, ~212=1 HD2 LYS 26 + HG2 ARG 16 OK 12 99 - 12 - 3.0/221=2, 3.0/221=1, ~212=1 HB3 LYS 37 + HB3 GLU 75 OK 12 63 - 19 - 8787/4.0=4, ~8771=2...(7) HB2 LYS 37 + HB3 GLU 75 OK 11 61 - 19 - 8787/4.0=4, ~8771=2...(7) QB ALA 77 - HG2 ARG 16 lone 10 99 - 10 - 8814/3.0=2 HB2 LYS 26 - HG2 ARG 16 lone 4 65 - 6 - 5.0/221=1 HB2 LYS 51 - HG2 ARG 16 lone 4 68 - 6 - ~7300=1 HD3 LYS 84 - HB3 GLU 75 lone 3 63 - 5 - HD2 LYS 84 - HB3 GLU 75 lone 3 63 - 5 - HD3 LYS 26 - HB3 GLU 75 lone 2 62 - 4 - HD2 LYS 26 - HB3 GLU 75 lone 2 61 - 4 - HB2 LYS 51 - HB3 GLU 75 lone 2 36 - 5 - 2540/4.1=1 HB2 LYS 26 - HB3 GLU 75 lone 1 34 - 4 - 4.3/6306=2 Peak 7297 from cnoeabs.peaks (1.09, 3.67, 44.65 ppm; 4.74 A): 3 out of 5 assignments used, quality = 0.95: QG1 VAL 53 + HD3 ARG 16 OK 70 100 - 70 - 7303/1.8=14, ~8957=13...(20) QG2 VAL 50 + HD3 ARG 16 OK 61 78 - 78 - 8155/1.8=22, 8160/3.5=10...(29) HG13 ILE 19 + HD3 ARG 16 OK 53 90 - 59 - 2.1/7390=10, 7303/1.8=10...(27) HG12 ILE 33 - HD3 ARG 16 OK 34 76 - 45 - 7303/1.8=6, ~1032=5...(19) HB2 LEU 35 - HD3 ARG 16 lone 5 63 - 8 - ~7804=2, ~7744=1, 7303/1.8=1 Peak 7299 from cnoeabs.peaks (1.02, 1.45, 30.46 ppm; 5.14 A): 4 out of 6 assignments used, quality = 0.92: QG2 ILE 19 + HB3 ARG 16 OK 69 81 - 86 - 7387/1.8=13, ~334=10...(45) QG1 VAL 50 + HB3 ARG 16 OK 61 68 - 89 - ~8155=16, 2.1/8160=15...(32) HG13 ILE 22 + HB3 ARG 16 OK 20 97 - 21 - 2.1/7300=5, ~7498=4...(6) HG13 ILE 38 + HB3 ARG 16 OK 14 63 - 23 - ~7901=3, 4.6/7875=3...(9) QD1 LEU 29 - HB3 ARG 16 lone 6 81 - 8 - 7614/4.8=1 QD2 LEU 29 - HB3 ARG 16 lone 6 83 - 7 - 7612/4.8=1 Peak 7300 from cnoeabs.peaks (0.73, 1.45, 30.46 ppm; 5.66 A): 4 out of 4 assignments used, quality = 0.91: QD1 LEU 17 + HB3 ARG 16 OK 66 100 - 67 - 4.5/6106=17, 3.1/8966=11...(15) QD1 LEU 20 + HB3 ARG 16 OK 61 93 - 66 - 6115/4.3=10, 7422/1.8=9...(29) QD1 ILE 22 + HB3 ARG 16 OK 23 73 - 31 - 2.1/7299=5, 7498/3.0=5...(9) HG3 LYS 51 + HB3 ARG 16 OK 10 60 - 17 - 6115/4.3=2, 8022/8017=1, ~7426=1 Peak 7302 from cnoeabs.peaks (1.72, 3.67, 44.65 ppm; 5.84 A): 5 out of 9 assignments used, quality = 0.91: HB2 MET 42 + HD3 ARG 16 OK 78 96 - 82 - 8036/1.8=26, ~8040=24...(16) HD3 LYS 80 + HD3 ARG 16 OK 24 68 - 34 - 7311/2.9=5, 3.0/245=4...(13) HB3 LEU 41 + HD3 ARG 16 OK 21 89 - 23 - ~7984=4, 1.8/246=2...(8) HB ILE 22 + HD3 ARG 16 OK 20 100 - 20 - ~7498=4, ~7300=3...(5) HB2 MET 76 + HD3 ARG 16 OK 15 98 - 15 - 7311/2.9=2, ~2529=2...(5) HB3 LEU 62 - HD3 ARG 16 poor 10 95 - 10 - 7311/2.9=3, ~7311=2, ~8457=1 HB2 LEU 62 - HD3 ARG 16 poor 10 93 - 10 - 7311/2.9=3, ~7311=2, ~8457=1 HG2 ARG 31 - HD3 ARG 16 lone 4 87 - 5 - 7311/2.9=1 HG3 ARG 63 - HD3 ARG 16 lone 3 60 - 5 - 7311/2.9=1 Peak 7303 from cnoeabs.peaks (1.09, 2.96, 44.65 ppm; 4.39 A): 4 out of 5 assignments used, quality = 0.95: QG1 VAL 53 + HD2 ARG 16 OK 66 100 - 66 - 3.2/8957=16, 7297/1.8=11...(22) QG2 VAL 50 + HD2 ARG 16 OK 59 78 - 76 - 8155=24, 8152/1.8=11...(29) HG13 ILE 19 + HD2 ARG 16 OK 48 90 - 53 - ~7390=8, 7297/1.8=8...(23) HG12 ILE 33 + HD2 ARG 16 OK 31 76 - 41 - 7297/1.8=5, ~1032=4...(20) HB2 LEU 35 - HD2 ARG 16 lone 5 63 - 8 - ~7804=2, ~7744=1 Peak 7313 from cnoeabs.peaks (7.23, 2.96, 44.65 ppm; 4.62 A): 1 out of 5 assignments used, quality = 0.99: * HE ARG 16 + HD2 ARG 16 OK 99 99 - 100 - 2.9=100 QE PHE 74 - HD2 ARG 16 OK 18 99 - 18 - 7314/1.8=5, 7315/3.5=3...(7) H ILE 33 - HD2 ARG 16 OK 11 63 - 18 - 4.6/238=4, 4.0/7288=4...(6) H ALA 61 - HD2 ARG 16 lone 4 68 - 6 - 7314/1.8=1 HD22 ASN 28 - HD2 ARG 16 lone 4 76 - 5 - Peak 7314 from cnoeabs.peaks (7.23, 3.67, 44.65 ppm; 4.93 A): 1 out of 4 assignments used, quality = 1.00: * HE ARG 16 + HD3 ARG 16 OK 100 100 - 100 - 2.9=100 QE PHE 74 - HD3 ARG 16 OK 19 97 - 20 - 7313/1.8=6, 7315/3.5=4...(5) H ALA 61 - HD3 ARG 16 lone 5 78 - 7 - 7313/1.8=1, 7315/3.5=1 HD22 ASN 28 - HD3 ARG 16 lone 4 65 - 5 - 7313/1.8=1 Peak 7315 from cnoeabs.peaks (7.23, 1.45, 30.46 ppm; 6.04 A): 1 out of 5 assignments used, quality = 0.99: HE ARG 16 + HB3 ARG 16 OK 99 99 - 100 - 4.8=100 QE PHE 74 - HB3 ARG 16 OK 26 99 - 26 - 7314/3.5=6, 7313/3.5=6...(6) H ILE 33 - HB3 ARG 16 OK 15 63 - 23 - 4.6/211=7, ~1000=4...(6) H ALA 61 - HB3 ARG 16 lone 7 68 - 10 - 7314/3.5=2, 7313/3.5=1 HD22 ASN 28 - HB3 ARG 16 lone 5 76 - 7 - 7313/3.5=1, 7314/3.5=1 Peak 7316 from cnoeabs.peaks (8.20, 3.93, 60.30 ppm; 5.12 A): 5 out of 12 assignments used, quality = 0.90: H LEU 20 + HA ARG 16 OK 66 99 - 67 - 4.6/193=21, 6154=12...(15) H LEU 20 + HA GLU 72 OK 27 89 - 30 - 4.6/193=7, 6154=5...(8) H GLY 52 + HA ARG 16 OK 25 98 - 26 - 6662=3, 4.6/6680=3...(9) HE22 GLN 71 + HA GLU 72 OK 25 49 - 51 - ~2396=11, ~2387=11...(14) H LYS 84 + HA ARG 16 OK 25 98 - 25 - 4.1/188=4, 4.1/188=4...(7) H GLY 52 - HA GLU 72 OK 15 87 - 18 - 6662=3, 8134/3.6=2...(5) H ARG 66 - HA GLU 72 OK 15 91 - 16 - 6895/2.9=2, 6902/2.9=2 H LYS 84 - HA GLU 72 OK 14 87 - 16 - 7207/3.9=2, 7213/2.9=2...(5) HE22 GLN 71 - HA ARG 16 OK 13 60 - 21 - ~6975=2, 6983/3.0=2...(10) H ARG 66 - HA ARG 16 OK 12 100 - 12 - 6151/193=2 H THR 30 - HA GLU 72 poor 7 59 - 12 - 3.9/8716=4, 8134/3.6=3 H THR 30 - HA ARG 16 lone 6 71 - 8 - 3.9/8716=1 Peak 7318 from cnoeabs.peaks (2.00, 1.17, 40.84 ppm; 5.21 A): 3 out of 12 assignments used, quality = 0.99: HB2 LEU 20 + HB2 LEU 17 OK 90 98 - 92 - 3.1/8972=24, 393/3.1=17...(32) HB3 GLU 14 + HB2 LEU 17 OK 75 100 - 75 - 3.0/142=21, ~143=20...(18) HB2 GLU 14 + HB2 LEU 17 OK 68 93 - 74 - 3.0/142=21, ~143=20...(17) HB ILE 19 - HB2 LEU 17 OK 37 73 - 51 - 334/3.0=7, 3.0/7337=5...(20) HG12 ILE 19 - HB2 LEU 17 OK 34 76 - 45 - ~334=5, ~7394=5...(19) HB2 LYS 21 - HB2 LEU 17 OK 29 73 - 40 - ~7462=10, ~7321=7...(12) HB2 GLU 13 - HB2 LEU 17 OK 16 68 - 23 - 4.4/270=7, ~8962=4...(6) HB2 ARG 63 - HB2 LEU 17 poor 10 65 - 15 - ~7325=2, ~7322=2...(5) HB3 ARG 63 - HB2 LEU 17 poor 9 63 - 15 - ~7325=2, ~7322=2...(5) HB3 ARG 25 - HB2 LEU 17 lone 5 57 - 9 - 655/4.1=2, 655/4.0=2, 4.4/263=2 HB3 MET 27 - HB2 LEU 17 lone 4 68 - 5 - HB3 HIS 4 - HB2 LEU 17 lone 2 60 - 3 - Peak 7320 from cnoeabs.peaks (1.06, 0.74, 23.19 ppm; 3.39 A): 4 out of 4 assignments used, quality = 0.91: HB2 LEU 35 + QD1 LEU 17 OK 79 100 - 79 - 7779=23, 3.1/7329=17...(19) QG2 VAL 50 + QD1 LEU 17 OK 35 100 - 35 - 1638/4.5=5, 8176=4...(13) QG1 VAL 53 + QD1 LEU 17 OK 19 60 - 32 - 2.1/290=8, ~298=4...(10) QD2 LEU 29 + QD1 LEU 17 OK 18 71 - 25 - 7643/7329=5, 3.1/7321=3...(11) Peak 7321 from cnoeabs.peaks (1.59, 0.74, 23.19 ppm; 3.11 A): 5 out of 7 assignments used, quality = 0.91: HB3 LEU 35 + QD1 LEU 17 OK 74 100 - 74 - 7780=18, 1.8/7320=16...(20) HG3 LYS 21 + QD1 LEU 17 OK 43 99 - 44 - 3.6/7331=10, 1.8/7462=7...(12) HB3 LEU 29 + QD1 LEU 17 OK 19 99 - 19 - 3.1/7320=3, 1.8/7322=2...(8) HD2 LYS 37 + QD1 LEU 17 OK 19 100 - 19 - 5.7/7344=3, 4.8/289=2...(7) HD3 LYS 37 + QD1 LEU 17 OK 11 71 - 16 - 5.7/7344=3, 4.8/289=2...(6) HD2 LYS 80 - QD1 LEU 17 lone 5 60 - 7 - 3.0/8967=1, 3.0/7340=1 HG2 ARG 65 - QD1 LEU 17 lone 3 60 - 5 - Peak 7322 from cnoeabs.peaks (1.82, 0.74, 23.19 ppm; 4.23 A): 5 out of 7 assignments used, quality = 0.93: HB2 ARG 36 + QD1 LEU 17 OK 80 99 - 80 - 3.0/7816=22, 3.9/7347=18...(18) HB3 GLU 56 + QD1 LEU 17 OK 30 95 - 32 - 7325/2.1=7, 3.0/8968=4...(12) HG LEU 29 + QD1 LEU 17 OK 22 81 - 27 - 2.1/7320=5, ~7327=5...(9) HB2 LEU 29 + QD1 LEU 17 OK 21 76 - 27 - 1.8/7321=5, 3.1/7320=4...(9) HG2 ARG 63 + QD1 LEU 17 OK 16 99 - 17 - 7325/2.1=4, ~9052=3...(8) HG2 ARG 25 - QD1 LEU 17 lone 4 71 - 6 - 4.8/7344=1 HG3 ARG 25 - QD1 LEU 17 lone 4 63 - 6 - 4.8/7344=1 Peak 7323 from cnoeabs.peaks (1.98, 0.74, 23.19 ppm; 3.90 A): 4 out of 16 assignments used, quality = 0.95: HB2 LEU 20 + QD1 LEU 17 OK 64 83 - 78 - 393=15, 1.8/402=14...(26) HB2 LYS 21 + QD1 LEU 17 OK 58 100 - 58 - 4.8/7331=12, 4.0/7349=12...(13) HB2 GLU 14 + QD1 LEU 17 OK 45 92 - 49 - ~7962=9, ~143=7...(16) HB ILE 19 + QD1 LEU 17 OK 40 100 - 41 - 4.5/6170=7, 334/3.9=5...(12) HG12 ILE 19 - QD1 LEU 17 OK 29 99 - 30 - 4.0/7338=4, 2490/3.9=3...(11) HB3 GLU 14 - QD1 LEU 17 OK 27 57 - 48 - ~7962=9, ~143=7...(16) HB2 GLU 75 - QD1 LEU 17 OK 18 100 - 18 - 4.1/7349=4, 2490/3.9=2...(4) HG2 GLU 75 - QD1 LEU 17 OK 16 96 - 17 - 5.0/7349=3, 8771/3.9=3...(5) HB2 GLU 13 - QD1 LEU 17 OK 13 100 - 13 - 4.4/295=4, ~8962=1, 7317/4.5=1 HB3 ARG 63 - QD1 LEU 17 OK 12 100 - 12 - 3.0/7322=2, ~7325=2...(4) HB2 ARG 63 - QD1 LEU 17 OK 12 100 - 12 - 3.0/7322=2, ~7325=2...(4) HG2 GLU 13 - QD1 LEU 17 lone 9 99 - 9 - HB2 ARG 65 - QD1 LEU 17 lone 7 71 - 9 - 7324/2.1=1, ~9054=1, ~9053=1 HG3 PRO 11 - QD1 LEU 17 lone 4 63 - 6 - ~8565=1 HB3 HIS 4 - QD1 LEU 17 lone 2 100 - 2 - HG3 PRO 43 - QD1 LEU 17 lone 2 81 - 2 - Peak 7324 from cnoeabs.peaks (1.96, 0.85, 25.87 ppm; 4.52 A): 12 out of 17 assignments used, quality = 0.91: HB2 LYS 21 + QD2 LEU 17 OK 42 73 - 58 - 4.8/7472=18, ~7462=10...(10) HB ILE 19 + QD2 LEU 17 OK 26 73 - 36 - 4.5/7346=5, 3.0/7339=5...(12) QE MET 59 + QD2 LEU 17 OK 19 81 - 24 - 8378/3.1=6, 8379=4...(7) HG12 ILE 19 + QD2 LEU 17 OK 17 71 - 25 - 4.0/7339=4, 2490/3.9=3...(11) HB2 ARG 65 + QD2 LEU 17 OK 17 99 - 17 - 2.9/9054=2, 3.4/9053=2...(6) HB VAL 81 + QD2 LEU 17 OK 16 73 - 22 - ~8901=5, 8902/3.1=3...(6) HB3 ARG 63 + QD2 LEU 17 OK 16 83 - 19 - 3.0/7325=4, 3.8/9052=3...(7) HB2 ARG 63 + QD2 LEU 17 OK 15 81 - 19 - 3.0/7325=4, 3.8/9052=3...(7) HG2 GLU 75 + QD2 LEU 17 OK 13 99 - 13 - 8771/3.9=4, 7323/2.1=1...(4) HB3 LYS 80 + QD2 LEU 17 OK 12 95 - 12 - ~8967=2, 3.5/9054=2...(5) HB2 GLU 75 + QD2 LEU 17 OK 12 92 - 12 - 2490/3.9=2, 3.0/7339=2...(5) HB2 GLU 13 + QD2 LEU 17 OK 11 78 - 14 - 4.4/303=6, ~8962=2, 7323/2.1=1 HG2 GLU 13 - QD2 LEU 17 poor 10 97 - 10 - 7265/7962=2, 7261/7942=1 HG3 PRO 11 - QD2 LEU 17 lone 9 98 - 9 - ~8565=2 HB VAL 69 - QD2 LEU 17 lone 7 92 - 7 - ~7343=2, ~7342=2 HG3 PRO 43 - QD2 LEU 17 lone 3 100 - 3 - HB3 HIS 4 - QD2 LEU 17 lone 1 85 - 2 - Peak 7325 from cnoeabs.peaks (1.83, 0.85, 25.87 ppm; 4.15 A): 3 out of 7 assignments used, quality = 0.93: HB2 ARG 36 + QD2 LEU 17 OK 86 100 - 86 - 3.0/7815=23, 7817=18...(18) HB3 GLU 56 + QD2 LEU 17 OK 35 98 - 36 - 7817=7, 7322/2.1=6...(14) HG LEU 29 + QD2 LEU 17 OK 24 89 - 27 - 2.1/7327=7, 7322/2.1=4...(8) HB2 LEU 29 - QD2 LEU 17 OK 22 85 - 26 - 3.1/7327=6, 7322/2.1=4...(7) HG2 ARG 63 - QD2 LEU 17 OK 20 97 - 20 - 7322/2.1=3, 3.0/9052=3...(9) HB3 GLU 64 - QD2 LEU 17 lone 5 65 - 7 - HG2 ARG 25 - QD2 LEU 17 lone 3 60 - 5 - Peak 7326 from cnoeabs.peaks (1.60, 0.85, 25.87 ppm; 4.11 A): 3 out of 8 assignments used, quality = 0.96: HB3 LEU 35 + QD2 LEU 17 OK 80 92 - 87 - 1.8/7327=21, 7780/2.1=19...(25) HG3 LYS 21 + QD2 LEU 17 OK 60 100 - 61 - 3.6/7472=20, 7321/2.1=11...(13) HG LEU 20 + QD2 LEU 17 OK 51 73 - 69 - 2.1/301=11, ~8972=10...(22) HB3 LEU 29 - QD2 LEU 17 OK 28 100 - 28 - 3.1/7327=6, 7321/2.1=5...(8) HD2 LYS 37 - QD2 LEU 17 OK 28 98 - 28 - 5.7/7345=6, 7321/2.1=5...(9) HD3 LYS 37 - QD2 LEU 17 OK 25 93 - 27 - 5.7/7345=6, 4.8/257=4...(9) HG12 ILE 38 - QD2 LEU 17 OK 17 78 - 22 - ~7328=6, 3.1/301=2...(7) HG3 ARG 31 - QD2 LEU 17 lone 2 76 - 3 - Peak 7327 from cnoeabs.peaks (1.04, 0.85, 25.87 ppm; 4.32 A): 3 out of 3 assignments used, quality = 0.83: HB2 LEU 35 + QD2 LEU 17 OK 71 81 - 88 - ~7329=18, 7779/2.1=18...(22) QD2 LEU 29 + QD2 LEU 17 OK 25 100 - 25 - 2.1/7325=5, 3.1/7325=4...(9) QG2 VAL 50 + QD2 LEU 17 OK 21 65 - 32 - 7320/2.1=6, 3.9/296=6...(9) Peak 7328 from cnoeabs.peaks (0.58, 0.74, 23.19 ppm; 4.04 A): 3 out of 3 assignments used, quality = 0.94: QD1 LEU 35 + QD1 LEU 17 OK 85 95 - 90 - 2.1/7329=31, 3.1/7320=18...(26) QD1 ILE 38 + QD1 LEU 17 OK 41 98 - 41 - 7912/7329=10, 7334/3.9=2...(17) QG1 VAL 67 + QD1 LEU 17 OK 29 99 - 29 - 4.0/7347=6, 3.2/8968=3...(11) Peak 7329 from cnoeabs.peaks (0.06, 0.74, 23.19 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.89: QD2 LEU 35 + QD1 LEU 17 OK 89 97 - 92 - 2.1/7328=23, 3.1/7320=21...(26) Peak 7330 from cnoeabs.peaks (2.76, 1.49, 26.60 ppm; 4.33 A): 2 out of 3 assignments used, quality = 0.82: HE3 LYS 21 + HG LEU 17 OK 79 100 - 79 - 7475=42, 7472/2.1=29...(11) HB2 PHE 74 + HG LEU 17 OK 15 100 - 14 - 7333/2.1=5, 7331/2.1=5...(4) HB3 ASN 28 - HG LEU 17 lone 8 93 - 8 - 7331/2.1=3, 7333/2.1=3 Peak 7331 from cnoeabs.peaks (2.74, 0.74, 23.19 ppm; 4.08 A): 3 out of 5 assignments used, quality = 0.82: HE3 LYS 21 + QD1 LEU 17 OK 75 92 - 81 - 7475/2.1=29, 7473=26...(15) HB2 PHE 74 + QD1 LEU 17 OK 19 92 - 21 - 7333/2.1=5, 7330/2.1=3...(7) HB3 ASN 28 + QD1 LEU 17 OK 11 100 - 11 - 7333/2.1=3, 7330/2.1=2 HG3 MET 82 - QD1 LEU 17 lone 1 60 - 1 - HB3 ASP 85 - QD1 LEU 17 lone 1 71 - 1 - Peak 7332 from cnoeabs.peaks (2.29, 0.85, 25.87 ppm; 5.18 A): 4 out of 7 assignments used, quality = 0.69: HG3 GLU 14 + QD2 LEU 17 OK 31 87 - 36 - 4.0/7962=19, 5.0/303=6...(6) HG2 GLU 14 + QD2 LEU 17 OK 31 87 - 36 - 4.0/7962=19, 5.0/303=6...(6) HG2 MET 42 + QD2 LEU 17 OK 26 100 - 26 - ~8022=5, ~8019=5...(8) HB3 MET 42 + QD2 LEU 17 OK 11 89 - 13 - ~8032=3, ~8025=3...(4) HG3 GLU 49 - QD2 LEU 17 poor 9 78 - 11 - 4.0/297=4, 1616/3.9=4 HG2 MET 76 - QD2 LEU 17 lone 8 85 - 9 - 8035/7472=4 HG2 GLU 64 - QD2 LEU 17 lone 4 96 - 4 - 3.0/7325=1 Peak 7333 from cnoeabs.peaks (2.75, 0.85, 25.87 ppm; 4.38 A): 2 out of 3 assignments used, quality = 0.86: HE3 LYS 21 + QD2 LEU 17 OK 84 99 - 84 - 7472=38, 7475/2.1=34...(12) HB2 PHE 74 + QD2 LEU 17 OK 17 99 - 17 - 7331/2.1=7, 7330/2.1=5, ~8757=2 HB3 ASN 28 - QD2 LEU 17 lone 9 100 - 9 - 7331/2.1=4, 7330/2.1=3 Peak 7334 from cnoeabs.peaks (0.59, 3.95, 57.76 ppm; 5.34 A): 4 out of 6 assignments used, quality = 0.95: QD1 LEU 35 + HA LEU 17 OK 62 100 - 62 - 7328/3.9=21, 8981/3.7=16...(13) QD1 LEU 35 + HA LYS 37 OK 55 82 - 67 - 7798/4.9=15, 6499/3.6=13...(23) QD1 ILE 38 + HA LYS 37 OK 54 68 - 79 - 1326/3.6=36, 1288/4.9=15...(25) QD1 ILE 38 + HA LEU 17 OK 33 89 - 38 - 7328/3.9=10, 5.0/6485=5...(13) QG1 VAL 67 - HA LYS 37 OK 22 84 - 26 - 7830/3.0=6, 6499/3.6=6...(4) QG1 VAL 67 - HA LEU 17 OK 20 100 - 20 - 7328/3.9=7, ~271=2...(4) Peak 7335 from cnoeabs.peaks (2.00, 2.17, 40.84 ppm; 5.11 A): 3 out of 12 assignments used, quality = 0.99: HB2 LEU 20 + HB3 LEU 17 OK 91 100 - 92 - 393/3.1=17, ~8972=17...(33) HB3 GLU 14 + HB3 LEU 17 OK 74 100 - 74 - 3.0/143=26, ~142=15...(18) HB2 GLU 14 + HB3 LEU 17 OK 71 97 - 73 - 3.0/143=26, ~142=15...(17) HB ILE 19 - HB3 LEU 17 OK 40 83 - 49 - 334/3.0=8, 7317/4.0=5...(18) HG12 ILE 19 - HB3 LEU 17 OK 35 85 - 41 - ~334=5, ~7394=5...(17) HB2 LYS 21 - HB3 LEU 17 OK 32 83 - 38 - ~7462=10, ~7321=6...(11) HB2 GLU 13 - HB3 LEU 17 OK 18 78 - 23 - 4.4/279=7, 3.0/8962=3...(7) HB2 GLU 75 - HB3 LEU 17 OK 14 60 - 24 - ~8771=3, ~8772=3...(13) HB2 ARG 63 - HB3 LEU 17 OK 11 76 - 15 - ~7325=2, ~7322=2...(6) HB3 ARG 63 - HB3 LEU 17 OK 11 73 - 15 - ~7325=2, ~7322=2...(5) HB3 MET 27 - HB3 LEU 17 lone 2 57 - 4 - HB3 HIS 4 - HB3 LEU 17 lone 2 71 - 3 - Peak 7336 from cnoeabs.peaks (3.75, 3.95, 57.76 ppm; 5.17 A): 5 out of 14 assignments used, quality = 0.99: HA ARG 36 + HA LEU 17 OK 64 99 - 65 - 7815/3.9=26, 7816/3.9=24...(8) HA LEU 35 + HA LYS 37 OK 62 84 - 75 - 1073/3.6=39, 7810/3.0=15...(16) HA ILE 19 + HA LEU 17 OK 59 90 - 65 - 3.6/259=13, 3.0/6140=12...(15) HA ARG 36 + HA LYS 37 OK 54 80 - 68 - ~6461=20, ~6456=16...(14) HA LEU 35 + HA LEU 17 OK 50 100 - 50 - 7778/3.9=19, 7339/3.9=10...(11) HA ALA 57 - HA LYS 37 OK 43 82 - 52 - 2.1/1878=11, 3.0/6743=9...(12) HA VAL 81 - HA LEU 17 OK 31 83 - 37 - 3.2/8889=7, ~8901=5...(9) HA ILE 19 - HA LYS 37 OK 27 70 - 39 - 3.6/6155=7, 6483/3.6=5...(9) HA GLU 75 - HA LEU 17 OK 26 65 - 39 - 3.6/7350=7, 3.0/7034=5...(11) HA ALA 57 - HA LEU 17 OK 21 100 - 21 - 2.1/1878=4, 3.0/6743=4...(6) HA VAL 81 - HA LYS 37 OK 20 63 - 31 - ~7855=6, 3.2/8889=5...(7) HA GLU 75 - HA LYS 37 OK 19 48 - 40 - 3.0/7034=7, 3.6/7350=4...(12) HA3 GLY 32 - HA LEU 17 lone 4 65 - 5 - 3.0/7350=2 HA3 GLY 32 - HA LYS 37 lone 2 48 - 5 - 3.0/7350=1 Peak 7337 from cnoeabs.peaks (3.74, 1.17, 40.84 ppm; 5.86 A): 4 out of 7 assignments used, quality = 1.00: HA ARG 36 + HB2 LEU 17 OK 93 100 - 93 - 7815/3.1=33, 7816/3.1=29...(18) HA LEU 35 + HB2 LEU 17 OK 84 97 - 87 - 7778/3.1=23, ~7327=17...(16) HA ILE 19 + HB2 LEU 17 OK 59 100 - 59 - ~6140=9, ~7370=8...(16) HA VAL 81 + HB2 LEU 17 OK 49 98 - 50 - 3.2/8901=10, 3.0/8896=10...(12) HA GLU 75 - HB2 LEU 17 OK 24 90 - 26 - ~7034=4, ~2498=3...(12) HA ALA 57 - HB2 LEU 17 OK 22 90 - 24 - 4.8/262=4, ~1878=3...(9) HD2 PRO 11 - HB2 LEU 17 poor 8 65 - 11 - ~8565=2, ~7324=1, ~8703=1 Peak 7338 from cnoeabs.peaks (3.75, 0.74, 23.19 ppm; 3.32 A): 3 out of 7 assignments used, quality = 0.95: HA ARG 36 + QD1 LEU 17 OK 75 99 - 76 - 7816=29, 7815/2.1=18...(20) HA LEU 35 + QD1 LEU 17 OK 73 100 - 73 - 7778=15, 3.8/7329=14...(15) HA ILE 19 + QD1 LEU 17 OK 30 90 - 34 - 3.6/6170=7, 4.6/7343=4...(12) HA VAL 81 - QD1 LEU 17 OK 13 83 - 16 - 7339/2.1=2, ~8896=2...(6) HA ALA 57 - QD1 LEU 17 lone 9 100 - 9 - 4.8/8968=1 HA GLU 75 - QD1 LEU 17 poor 9 65 - 13 - 3.6/7349=3, 3.0/7323=1 HA3 GLY 32 - QD1 LEU 17 lone 2 65 - 3 - 3.0/7349=2 Peak 7339 from cnoeabs.peaks (3.74, 0.85, 25.87 ppm; 4.18 A): 2 out of 7 assignments used, quality = 0.97: HA ARG 36 + QD2 LEU 17 OK 90 100 - 90 - 7815=34, 7816/2.1=26...(21) HA LEU 35 + QD2 LEU 17 OK 74 97 - 76 - 7778/2.1=18, 3.0/7327=18...(17) HA ILE 19 - QD2 LEU 17 OK 35 100 - 35 - 7338/2.1=6, 3.6/7346=5...(13) HA VAL 81 - QD2 LEU 17 OK 22 98 - 23 - ~8896=3, ~8901=3...(9) HA ALA 57 - QD2 LEU 17 OK 12 90 - 13 - 4.8/8969=2, 7338/2.1=2 HA GLU 75 - QD2 LEU 17 OK 11 90 - 12 - 7338/2.1=2, 3.0/7324=1...(4) HD2 PRO 11 - QD2 LEU 17 lone 4 65 - 6 - ~8565=1, 2.3/7324=1 Peak 7340 from cnoeabs.peaks (2.90, 0.74, 23.19 ppm; 4.93 A): 3 out of 8 assignments used, quality = 0.94: HE2 LYS 21 + QD1 LEU 17 OK 88 95 - 93 - 1.8/7331=33, ~7475=30...(16) HE3 LYS 37 + QD1 LEU 17 OK 34 100 - 34 - 7.3/7344=7, 3.0/7321=5...(9) HB2 CYS 54 + QD1 LEU 17 OK 30 97 - 31 - 3.0/8266=5, 8271=5...(10) HE2 LYS 80 - QD1 LEU 17 OK 21 99 - 21 - 7341/2.1=3, 7470=3...(7) HE3 LYS 80 - QD1 LEU 17 OK 18 87 - 21 - 7470=3, 3.8/8967=3...(7) HB2 HIS 68 - QD1 LEU 17 OK 11 98 - 11 - 4.6/7348=5 HB3 HIS 68 - QD1 LEU 17 OK 11 97 - 11 - 4.6/7348=5 HB3 ASP 73 - QD1 LEU 17 OK 11 99 - 11 - 7341/2.1=1, 8948/7331=1 Peak 7341 from cnoeabs.peaks (2.90, 0.85, 25.87 ppm; 5.86 A): 2 out of 8 assignments used, quality = 0.95: HE2 LYS 21 + QD2 LEU 17 OK 92 97 - 94 - 1.8/7472=38, ~7475=37...(13) HE3 LYS 37 + QD2 LEU 17 OK 39 100 - 39 - 7.3/7345=11, 7340/2.1=7...(8) HB2 CYS 54 - QD2 LEU 17 OK 36 99 - 36 - 7340/2.1=6, 1803/3.9=5...(9) HE2 LYS 80 - QD2 LEU 17 OK 23 100 - 23 - 7340/2.1=4, ~7340=3...(8) HE3 LYS 80 - QD2 LEU 17 OK 21 92 - 23 - 7340/2.1=4, ~7340=4...(9) HB3 ASP 73 - QD2 LEU 17 OK 11 98 - 11 - 7340/2.1=2, 8948/7333=1 HB2 HIS 68 - QD2 LEU 17 lone 8 96 - 9 - 7340/2.1=2, ~7340=2 HB3 HIS 68 - QD2 LEU 17 lone 8 95 - 8 - 7340/2.1=2, ~7340=2 Peak 7342 from cnoeabs.peaks (4.34, 1.49, 26.60 ppm; 5.84 A): 1 out of 7 assignments used, quality = 0.92: HA ASP 18 + HG LEU 17 OK 92 100 - 92 - 7363=21, ~6127=19...(23) HA VAL 69 - HG LEU 17 OK 18 97 - 18 - ~7348=6, 7343/2.1=4...(4) HA LYS 84 - HG LEU 17 OK 13 98 - 13 - 7343/2.1=4, 7454/7475=2...(4) HB2 SER 24 - HG LEU 17 OK 12 97 - 13 - 7343/2.1=5, 7454/7475=2 HB3 SER 46 - HG LEU 17 OK 12 95 - 12 - 7343/2.1=3, ~8968=1...(5) HA GLU 64 - HG LEU 17 lone 8 87 - 9 - 7343/2.1=2 HA MET 27 - HG LEU 17 lone 5 85 - 5 - Peak 7343 from cnoeabs.peaks (4.36, 0.74, 23.19 ppm; 5.94 A): 2 out of 6 assignments used, quality = 0.92: HA ASP 18 + QD1 LEU 17 OK 90 96 - 94 - 7342/2.1=22, 7364=20...(28) HB2 SER 24 + QD1 LEU 17 OK 25 100 - 25 - 7527/7328=3, 7801/7328=3...(8) HA VAL 69 - QD1 LEU 17 OK 22 81 - 27 - 3.0/7348=9, 7342/2.1=4...(7) HA LYS 84 - QD1 LEU 17 OK 21 100 - 21 - 7342/2.1=3, 4.0/8967=2...(9) HB3 SER 46 - QD1 LEU 17 OK 15 100 - 14 - 7342/2.1=3, 1.8/8968=2...(5) HA GLU 64 - QD1 LEU 17 poor 8 60 - 13 - 7342/2.1=2, 3.6/295=1 Peak 7344 from cnoeabs.peaks (7.18, 0.74, 23.19 ppm; 5.63 A): 2 out of 5 assignments used, quality = 0.93: H LYS 37 + QD1 LEU 17 OK 90 100 - 91 - 3.6/7816=28, 4.6/7347=26...(33) QD TYR 60 + QD1 LEU 17 OK 25 93 - 27 - 7345/2.1=5, ~9052=3...(8) H ALA 61 - QD1 LEU 17 OK 20 76 - 26 - 7345/2.1=7, 6456/7347=3...(8) H ARG 25 - QD1 LEU 17 OK 14 63 - 22 - 4.3/7343=4, 6270/4.5=2...(6) HD2 HIS 23 - QD1 LEU 17 lone 6 65 - 8 - 6.0/6230=1 Peak 7345 from cnoeabs.peaks (7.20, 0.85, 25.87 ppm; 6.33 A): 2 out of 3 assignments used, quality = 0.94: H LYS 37 + QD2 LEU 17 OK 91 99 - 92 - 3.6/7815=33, 4.6/7812=26...(25) H ALA 61 + QD2 LEU 17 OK 32 96 - 34 - 7344/2.1=5, 1123/7815=4...(11) QD TYR 60 - QD2 LEU 17 OK 22 71 - 31 - 7344/2.1=7, 2.5/9052=5...(10) Peak 7346 from cnoeabs.peaks (8.24, 0.85, 25.87 ppm; 5.14 A): 3 out of 3 assignments used, quality = 0.95: H ARG 36 + QD2 LEU 17 OK 87 92 - 95 - 7347/2.1=31, 3.0/7815=30...(20) H LEU 20 + QD2 LEU 17 OK 42 63 - 67 - ~381=12, 6170/2.1=12...(15) H VAL 67 + QD2 LEU 17 OK 35 97 - 36 - 7347/2.1=11, 3.0/8969=4...(14) Peak 7347 from cnoeabs.peaks (8.25, 0.74, 23.19 ppm; 4.13 A): 2 out of 3 assignments used, quality = 0.93: H ARG 36 + QD1 LEU 17 OK 90 100 - 90 - 7813=24, 3.0/7816=22...(19) H VAL 67 + QD1 LEU 17 OK 33 100 - 33 - 7346/2.1=5, 4.0/7328=5...(14) H HIS 4 - QD1 LEU 17 lone 3 73 - 5 - Peak 7348 from cnoeabs.peaks (8.55, 0.74, 23.19 ppm; 5.50 A): 3 out of 3 assignments used, quality = 0.93: H LEU 35 + QD1 LEU 17 OK 86 97 - 88 - 4.7/7329=33, 4.6/7347=25...(13) H VAL 69 + QD1 LEU 17 OK 31 97 - 32 - 1099/7329=4, 3.0/7343=4...(12) H ASN 12 + QD1 LEU 17 OK 26 100 - 26 - 7251/2.1=4, 1099/7329=3...(10) Peak 7349 from cnoeabs.peaks (8.69, 0.74, 23.19 ppm; 4.76 A): 3 out of 3 assignments used, quality = 0.86: H LYS 21 + QD1 LEU 17 OK 77 100 - 78 - 3.6/381=14, 6184=13...(20) H MET 76 + QD1 LEU 17 OK 28 92 - 31 - 7350/3.9=6, 6184=4...(12) H GLY 32 + QD1 LEU 17 OK 12 99 - 12 - 7350/3.9=1, 466/7462=1 Peak 7350 from cnoeabs.peaks (8.70, 3.95, 57.76 ppm; 4.92 A): 5 out of 6 assignments used, quality = 0.91: H LYS 21 + HA LEU 17 OK 58 99 - 59 - 7349/3.9=19, 4.6/259=10...(10) H LYS 21 + HA LYS 37 OK 45 80 - 57 - 4.7/7446=9, 6174=8...(15) H MET 76 + HA LEU 17 OK 39 99 - 40 - 7349/3.9=7, 7052=6...(14) H MET 76 + HA LYS 37 OK 25 80 - 31 - 4.6/7034=5, 7052=4...(11) H GLY 32 + HA LEU 17 OK 10 100 - 10 - 7349/3.9=3 H GLY 32 - HA LYS 37 lone 6 84 - 7 - Peak 7352 from cnoeabs.peaks (8.20, 4.34, 57.84 ppm; 5.09 A): 4 out of 7 assignments used, quality = 0.89: H LEU 20 + HA ASP 18 OK 68 95 - 72 - 6158/3.6=35, 4.6/309=19...(12) H LYS 84 + HA ASP 18 OK 34 100 - 34 - 7211=6, 6151/3.6=5...(10) H ARG 66 + HA ASP 18 OK 31 99 - 31 - 6151/3.6=5, 6892/3.0=5...(11) H GLY 52 + HA ASP 18 OK 24 100 - 24 - 6151/3.6=7, 6135/3.0=4...(7) H THR 30 - HA ASP 18 lone 6 87 - 7 - HE22 GLN 71 - HA ASP 18 lone 4 78 - 5 - H VAL 53 - HA ASP 18 lone 2 57 - 4 - Peak 7354 from cnoeabs.peaks (3.75, 2.65, 40.31 ppm; 5.99 A): 5 out of 7 assignments used, quality = 0.91: HA ILE 19 + HB2 ASP 18 OK 84 95 - 89 - 3.0/6143=49, ~323=37...(9) HA GLU 75 + HB2 ASP 18 OK 20 73 - 27 - 6145/4.5=7, ~8775=6...(7) HA LEU 35 + HB2 ASP 18 OK 12 100 - 12 - 6145/4.5=3, 7486/7487=2 HA VAL 81 + HB2 ASP 18 OK 11 89 - 12 - 324/4.5=6, 7486/7487=2 HA ARG 36 + HB2 ASP 18 OK 11 100 - 11 - 7486/7487=3, 6145/4.5=3 HA ALA 57 - HB2 ASP 18 lone 6 99 - 6 - 6145/4.5=1, 7486/7487=1 HA3 GLY 32 - HB2 ASP 18 lone 4 57 - 7 - ~309=4 Peak 7355 from cnoeabs.peaks (1.98, 2.82, 40.31 ppm; 4.58 A): 4 out of 16 assignments used, quality = 0.93: HB ILE 19 + HB3 ASP 18 OK 62 100 - 63 - 3.8/323=29, 3.0/8775=12...(11) HG12 ILE 19 + HB3 ASP 18 OK 57 99 - 58 - 4.8/323=23, 8775=15...(11) HB2 LYS 21 + HB3 ASP 18 OK 41 100 - 42 - 442/3.0=10, ~311=9...(11) HB2 LEU 20 + HB3 ASP 18 OK 26 83 - 32 - 310/3.0=5, 3.1/7366=5...(9) HB2 GLU 14 - HB3 ASP 18 OK 25 92 - 28 - 8775=6, 351/4.5=3...(10) HB2 GLU 75 - HB3 ASP 18 OK 23 100 - 23 - 8775=6, 351/4.5=6...(7) HG2 GLU 75 - HB3 ASP 18 OK 15 96 - 16 - 3.0/8775=5, 6146/4.5=2...(6) HB3 GLU 14 - HB3 ASP 18 OK 14 57 - 25 - 1.8/8775=6, 4.0/319=3...(10) HB2 GLU 13 - HB3 ASP 18 OK 13 100 - 13 - 4.4/319=3, 112/4.0=2...(4) HG2 GLU 13 - HB3 ASP 18 OK 11 99 - 11 - 126/4.0=4, 310/3.0=1, 7356/1.8=1 HB2 ARG 63 - HB3 ASP 18 lone 8 100 - 8 - 310/3.0=1, 112/4.0=1, 7356/1.8=1 HB3 ARG 63 - HB3 ASP 18 lone 8 100 - 8 - 310/3.0=1, 112/4.0=1, 7356/1.8=1 HB2 ARG 65 - HB3 ASP 18 lone 4 71 - 6 - 2148/4.0=1 HB3 HIS 4 - HB3 ASP 18 lone 2 100 - 2 - HG3 PRO 43 - HB3 ASP 18 lone 2 81 - 2 - HG3 PRO 11 - HB3 ASP 18 lone 1 63 - 2 - Peak 7356 from cnoeabs.peaks (1.98, 2.65, 40.31 ppm; 4.40 A): 4 out of 15 assignments used, quality = 0.94: HB ILE 19 + HB2 ASP 18 OK 63 100 - 63 - 3.8/6143=30, 3.0/7369=11...(11) HG12 ILE 19 + HB2 ASP 18 OK 58 100 - 58 - 4.8/6143=24, 8775/1.8=13...(10) HB2 LYS 21 + HB2 ASP 18 OK 43 100 - 43 - 442/3.0=9, ~311=8...(13) HB2 LEU 20 + HB2 ASP 18 OK 28 89 - 31 - 310/3.0=5, 3.1/7361=4...(10) HB2 GLU 14 - HB2 ASP 18 OK 23 96 - 24 - 8775/1.8=5, 310/3.0=3...(9) HB2 GLU 75 - HB2 ASP 18 OK 20 99 - 21 - 351/4.5=5, 8775/1.8=5...(5) HB3 GLU 14 - HB2 ASP 18 OK 15 65 - 23 - ~8775=4, 144/4.0=3...(10) HG2 GLU 75 - HB2 ASP 18 OK 15 92 - 16 - ~8775=3, 6146/4.5=2...(7) HB2 GLU 13 - HB2 ASP 18 OK 12 100 - 12 - 4.4/313=2, 112/4.0=2...(4) HG2 GLU 13 - HB2 ASP 18 poor 10 97 - 10 - 126/4.0=4, 310/3.0=1, 7355/1.8=1 HB2 ARG 63 - HB2 ASP 18 lone 8 100 - 8 - 310/3.0=1, 112/4.0=1 HB3 ARG 63 - HB2 ASP 18 lone 8 100 - 8 - 310/3.0=1, 112/4.0=1 HB2 ARG 65 - HB2 ASP 18 lone 3 63 - 5 - 2148/4.0=1 HB3 HIS 4 - HB2 ASP 18 lone 2 100 - 2 - HG3 PRO 43 - HB2 ASP 18 lone 2 73 - 2 - Peak 7359 from cnoeabs.peaks (1.63, 2.65, 40.31 ppm; 5.70 A): 6 out of 11 assignments used, quality = 0.91: HD3 LYS 21 + HB2 ASP 18 OK 44 100 - 44 - 7362/3.0=8, ~7362=7...(10) HD2 LYS 21 + HB2 ASP 18 OK 44 100 - 44 - 7362/3.0=8, ~7362=7...(10) HG LEU 20 + HB2 ASP 18 OK 42 99 - 42 - ~7364=7, 2.1/7361=7...(9) HD3 LYS 37 + HB2 ASP 18 OK 25 90 - 27 - 7362/3.0=3, ~1235=3...(11) HB2 LYS 51 + HB2 ASP 18 OK 23 99 - 23 - 7371/4.5=4, 3.0/7361=4...(8) HG12 ILE 38 + HB2 ASP 18 OK 19 99 - 19 - 7371/4.5=5, 3.1/7361=3...(6) HG2 ARG 66 - HB2 ASP 18 OK 16 100 - 16 - ~311=3, 7362/3.0=3...(8) HG3 ARG 66 - HB2 ASP 18 OK 16 100 - 16 - ~311=3, 7362/3.0=3...(8) HG LEU 62 - HB2 ASP 18 OK 11 100 - 11 - 8475/177=2, 7371/4.5=2...(4) HB3 MET 76 - HB2 ASP 18 OK 10 100 - 10 - 7362/3.0=2, 7371/4.5=2 HG3 ARG 31 - HB2 ASP 18 lone 9 99 - 9 - ~311=2, 7362/3.0=2 Peak 7360 from cnoeabs.peaks (1.50, 2.65, 40.31 ppm; 4.81 A): 2 out of 3 assignments used, quality = 0.96: QB ALA 15 + HB2 ASP 18 OK 92 100 - 92 - 2.1/177=45, 7272/1.8=37...(8) HG LEU 17 + HB2 ASP 18 OK 55 95 - 58 - 7342/3.0=13, 7365/1.8=13...(10) HG13 ILE 33 - HB2 ASP 18 OK 30 100 - 30 - 1.8/7369=7, 7370/4.5=7...(7) Peak 7361 from cnoeabs.peaks (0.75, 2.65, 40.31 ppm; 4.94 A): 3 out of 6 assignments used, quality = 0.92: QD1 ILE 22 + HB2 ASP 18 OK 75 99 - 75 - 7487=50, 7488/1.8=24...(9) QD1 LEU 17 + HB2 ASP 18 OK 54 90 - 60 - 2.1/7360=12, 7343/3.0=11...(10) QD2 LEU 20 + HB2 ASP 18 OK 34 96 - 36 - 7366/1.8=6, ~7364=6...(9) HG3 LYS 51 - HB2 ASP 18 OK 18 97 - 19 - 7367/4.5=4, 7366/1.8=3...(7) HG2 LYS 51 - HB2 ASP 18 OK 18 96 - 19 - 7367/4.5=4, 7366/1.8=3...(7) QG2 ILE 38 - HB2 ASP 18 OK 16 95 - 17 - 7367/4.5=4, 7366/1.8=3...(5) Peak 7362 from cnoeabs.peaks (1.62, 4.34, 57.84 ppm; 3.54 A): 10 out of 13 assignments used, quality = 0.91: HD2 LYS 21 + HA ASP 18 OK 40 99 - 41 - 3.6/311=7, 7452=6...(15) HD3 LYS 21 + HA ASP 18 OK 40 99 - 41 - 3.6/311=7, 7452=6...(15) HG LEU 20 + HA ASP 18 OK 28 100 - 29 - 5.3/7352=4, 2.1/7364=4...(12) HG3 LYS 21 + HA ASP 18 OK 27 65 - 41 - 4.7/309=9, 2.9/311=8...(13) HD3 LYS 37 + HA ASP 18 OK 15 99 - 15 - 3.0/307=3, 1257/3.0=1...(4) HG2 ARG 66 + HA ASP 18 OK 12 99 - 12 - 3.0/311=2, 4.9/7352=2 HG3 ARG 66 + HA ASP 18 OK 12 97 - 12 - 3.0/311=2, 4.9/7352=2 HG12 ILE 38 + HA ASP 18 OK 12 100 - 12 - 7371/3.6=2 HB3 MET 76 + HA ASP 18 OK 11 98 - 11 - 4.0/309=4 HB2 LYS 51 + HA ASP 18 OK 10 90 - 11 - 7371/3.6=2, 4.4/7352=2...(4) HG3 ARG 31 - HA ASP 18 lone 9 100 - 8 - 2.9/311=2, 2.9/311=2 HG LEU 62 - HA ASP 18 lone 5 96 - 6 - ~6130=1 HB3 LEU 29 - HA ASP 18 lone 3 71 - 5 - 3.1/7623=1 Peak 7363 from cnoeabs.peaks (1.49, 4.34, 57.84 ppm; 4.70 A): 2 out of 5 assignments used, quality = 0.94: HG LEU 17 + HA ASP 18 OK 80 99 - 81 - 7342=15, 2.1/7364=12...(22) QB ALA 15 + HA ASP 18 OK 71 81 - 89 - ~178=25, ~177=24...(12) HG13 ILE 33 - HA ASP 18 OK 22 81 - 27 - 7370/3.6=7, ~7369=5...(6) QB ALA 45 - HA ASP 18 poor 9 76 - 12 - 8080/3.0=3, 3.6/6588=3 QB ALA 79 - HA ASP 18 lone 3 89 - 3 - Peak 7364 from cnoeabs.peaks (0.73, 4.34, 57.84 ppm; 5.42 A): 3 out of 4 assignments used, quality = 0.98: QD1 LEU 17 + HA ASP 18 OK 91 100 - 91 - 2.1/7342=20, 7343=18...(28) QD1 LEU 20 + HA ASP 18 OK 60 93 - 65 - 4.7/309=21, 4.7/7352=11...(21) QD1 ILE 22 + HA ASP 18 OK 51 73 - 69 - 7487/3.0=30, 7488/3.0=19...(8) HG3 LYS 51 - HA ASP 18 OK 17 60 - 28 - 7367/3.6=4, 7398/4.6=3...(12) Peak 7365 from cnoeabs.peaks (1.50, 2.82, 40.31 ppm; 4.65 A): 2 out of 3 assignments used, quality = 0.96: QB ALA 15 + HB3 ASP 18 OK 92 100 - 92 - 2.1/178=45, 7272=44...(8) HG LEU 17 + HB3 ASP 18 OK 52 95 - 55 - 7342/3.0=12, 7360/1.8=12...(10) HG13 ILE 33 - HB3 ASP 18 OK 26 100 - 26 - 7370/4.5=7, 7360/1.8=6...(6) Peak 7366 from cnoeabs.peaks (0.76, 2.82, 40.31 ppm; 5.18 A): 6 out of 6 assignments used, quality = 0.95: QD1 ILE 22 + HB3 ASP 18 OK 74 100 - 74 - 7487/1.8=46, 7488=28...(8) QD1 LEU 17 + HB3 ASP 18 OK 45 73 - 62 - 2.1/7365=13, ~7342=12...(10) QD2 LEU 20 + HB3 ASP 18 OK 36 100 - 36 - 7361/1.8=7, ~7364=6...(9) HG2 LYS 51 + HB3 ASP 18 OK 19 100 - 19 - 7367/4.5=4, 7361/1.8=4...(7) HG3 LYS 51 + HB3 ASP 18 OK 18 100 - 18 - 7367/4.5=4, 7361/1.8=4...(7) QG2 ILE 38 + HB3 ASP 18 OK 15 100 - 15 - 7367/4.5=5, 7361/1.8=3...(5) Peak 7369 from cnoeabs.peaks (1.11, 2.65, 40.31 ppm; 5.81 A): 4 out of 4 assignments used, quality = 0.87: HG13 ILE 19 + HB2 ASP 18 OK 73 97 - 75 - 4.8/6143=39, 4.0/7354=17...(11) HG12 ILE 33 + HB2 ASP 18 OK 36 100 - 36 - 6149/4.5=11, 1.8/7360=8...(9) HG3 ARG 16 + HB2 ASP 18 OK 15 92 - 17 - 6149/4.5=5, 232/4.0=3...(4) QG1 VAL 53 + HB2 ASP 18 OK 10 76 - 14 - 6149/4.5=4, 7498/7487=4 Peak 7372 from cnoeabs.peaks (8.68, 3.74, 65.41 ppm; 5.75 A): 5 out of 8 assignments used, quality = 0.94: H LYS 21 + HA ILE 19 OK 77 97 - 80 - 6171/3.6=27, 6176/3.0=23...(16) H MET 76 + HA ILE 19 OK 45 68 - 66 - 6152/3.0=14, 6171/3.6=13...(17) H MET 76 + HA VAL 81 OK 21 54 - 40 - 4.6/7074=7, ~7139=6...(12) H LYS 21 + HA VAL 81 OK 20 82 - 24 - 4.6/332=5, 4.6/6159=3...(5) H GLY 32 + HA ILE 19 OK 19 89 - 22 - 6171/3.6=6, 309/4.6=5...(4) H GLU 13 - HA VAL 81 poor 7 51 - 14 - ~8892=6, ~8903=4 H GLY 32 - HA VAL 81 lone 5 72 - 7 - H GLU 13 - HA ILE 19 lone 4 65 - 6 - Peak 7373 from cnoeabs.peaks (7.91, 0.89, 13.57 ppm; 5.17 A): 3 out of 4 assignments used, quality = 0.89: H LYS 51 + QD1 ILE 19 OK 73 99 - 74 - 7376/3.2=21, ~7385=21...(16) H ILE 22 + QD1 ILE 19 OK 53 98 - 55 - 7376/3.2=15, 332/4.1=14...(9) H LYS 51 + QD1 ILE 33 OK 13 50 - 26 - 8190=5, 6641/4.2=3...(7) H ILE 22 - QD1 ILE 33 poor 8 49 - 16 - 7691/5.0=4, 7376/349=2 Peak 7374 from cnoeabs.peaks (8.05, 0.89, 13.57 ppm; 4.95 A): 3 out of 8 assignments used, quality = 0.92: H LEU 17 + QD1 ILE 19 OK 65 100 - 65 - 7375/3.2=12, 3.6/7394=10...(19) H VAL 50 + QD1 ILE 19 OK 61 100 - 61 - 8172=12, 4.6/7373=12...(16) H ASP 18 + QD1 ILE 19 OK 40 81 - 50 - 4.6/367=20, 8172=8...(10) H LEU 17 - QD1 ILE 33 OK 19 52 - 36 - 6108/2.1=7, 6114/2.1=7...(11) H LYS 26 - QD1 ILE 19 OK 16 99 - 16 - 7375/3.2=4, 6275/7382=2...(4) H VAL 50 - QD1 ILE 33 OK 13 52 - 25 - 8172=4, 4.6/8190=3...(9) H ASP 18 - QD1 ILE 33 poor 9 36 - 24 - 4.6/6150=6, 6128/2.1=4...(6) H LYS 26 - QD1 ILE 33 poor 5 50 - 10 - 6275/7382=1, 4.6/7706=1 Peak 7375 from cnoeabs.peaks (8.05, 1.00, 18.62 ppm; 4.83 A): 4 out of 4 assignments used, quality = 0.95: H LEU 17 + QG2 ILE 19 OK 69 100 - 69 - 6139/4.0=12, 3.6/7383=10...(21) H VAL 50 + QG2 ILE 19 OK 63 100 - 63 - 4.6/7376=16, 6139/4.0=9...(16) H ASP 18 + QG2 ILE 19 OK 39 81 - 48 - 6134/4.0=19, 6156/4.1=7...(9) H LYS 26 + QG2 ILE 19 OK 25 99 - 25 - 4.6/7379=8, 3.6/7538=4...(6) Peak 7376 from cnoeabs.peaks (7.90, 1.00, 18.62 ppm; 4.34 A): 2 out of 2 assignments used, quality = 0.90: H LYS 51 + QG2 ILE 19 OK 78 100 - 78 - 3.0/7385=28, 6648=13...(19) H ILE 22 + QG2 ILE 19 OK 55 83 - 66 - 6198/3.2=9, 6215=9...(17) Peak 7377 from cnoeabs.peaks (7.49, 3.74, 65.41 ppm; 5.30 A): 8 out of 8 assignments used, quality = 0.94: H GLN 83 + HA VAL 81 OK 58 81 - 72 - 7171/3.6=32, 8928=21...(7) H LEU 41 + HA VAL 81 OK 31 80 - 38 - 6537/3.0=13, 4.6/6519=7...(8) H HIS 68 + HA VAL 81 OK 27 86 - 31 - 7169/3.6=8, 8885/3.0=7...(6) H PHE 74 + HA VAL 81 OK 26 71 - 37 - 8746/3.2=6, 8746/3.2=6...(12) H LEU 41 + HA ILE 19 OK 26 96 - 27 - 4.8/7978=6, 4.0/333=3...(7) H PHE 74 + HA ILE 19 OK 25 87 - 29 - 4.7/7044=5, 4.5/7378=5...(9) H GLN 83 + HA ILE 19 OK 24 97 - 24 - 8928=7, ~6137=4...(5) H HIS 68 + HA ILE 19 OK 10 100 - 10 - Peak 7378 from cnoeabs.peaks (7.15, 3.74, 65.41 ppm; 4.61 A): 9 out of 10 assignments used, quality = 0.91: QD PHE 74 + HA ILE 19 OK 35 99 - 35 - 7379/3.2=8, 4.5/7044=4...(13) H ARG 25 + HA ILE 19 OK 32 100 - 32 - 7379/3.2=10, 7536/7399=4...(9) HD2 HIS 23 + HA ILE 19 OK 30 100 - 30 - 7379/3.2=12, 6.0/6220=5...(8) QD PHE 74 + HA VAL 81 OK 24 85 - 28 - 8756/3.2=3, 3.7/8768=3...(11) HZ PHE 74 + HA ILE 19 OK 22 99 - 22 - 7379/3.2=6, 7706/4.1=2...(5) HZ PHE 74 + HA VAL 81 OK 20 86 - 23 - 8764/3.2=5, 8764/3.2=5...(6) QD TYR 60 + HA ILE 19 OK 19 90 - 21 - 8401=3, 7379/3.2=3...(7) H ARG 25 + HA VAL 81 OK 16 88 - 18 - ~7134=2, 6264/3.0=2...(5) QD TYR 60 + HA VAL 81 OK 16 74 - 21 - 8401=3, 2.2/8400=3...(8) HD2 HIS 23 - HA VAL 81 lone 7 87 - 8 - 6.0/6220=2 Peak 7379 from cnoeabs.peaks (7.16, 1.00, 18.62 ppm; 3.48 A): 4 out of 5 assignments used, quality = 0.66: HD2 HIS 23 + QG2 ILE 19 OK 31 100 - 31 - 7506=7, 4.0/7386=6...(7) H ARG 25 + QG2 ILE 19 OK 26 100 - 26 - 7378/3.2=2, 7535=2...(10) QD PHE 74 + QG2 ILE 19 OK 21 97 - 22 - 7378/3.2=3, 8756/3.2=2...(6) HZ PHE 74 + QG2 ILE 19 OK 17 97 - 17 - 8763=3, 7378/3.2=2...(4) QD TYR 60 - QG2 ILE 19 lone 9 96 - 9 - 7378/3.2=2 Peak 7382 from cnoeabs.peaks (4.74, 0.89, 13.57 ppm; 4.96 A): 5 out of 6 assignments used, quality = 0.76: HA LEU 29 + QD1 ILE 19 OK 38 99 - 38 - 3.0/7635=10, 3.0/7633=9...(10) HA LEU 29 + QD1 ILE 33 OK 37 50 - 74 - ~7636=19, ~7634=19...(10) HA SER 24 + QD1 ILE 19 OK 19 100 - 19 - ~7384=3, ~7522=3...(6) HA SER 24 + QD1 ILE 33 OK 13 52 - 26 - ~7695=3, 879/7635=3...(11) HB THR 70 + QD1 ILE 33 OK 12 29 - 43 - 4.4/8677=14, ~7665=7...(11) HB THR 70 - QD1 ILE 19 poor 7 68 - 11 - 4.4/8677=5, 2.1/7407=2 Peak 7383 from cnoeabs.peaks (3.91, 1.00, 18.62 ppm; 4.61 A): 4 out of 6 assignments used, quality = 0.91: HA LEU 20 + QG2 ILE 19 OK 68 83 - 82 - 3.0/6161=16, ~342=13...(31) HA ARG 16 + QG2 ILE 19 OK 57 78 - 73 - 193/4.0=15, 3.0/7387=12...(22) HA GLU 14 + QG2 ILE 19 OK 20 89 - 23 - 6165/4.1=3, 141/7375=2...(6) HA LYS 37 + QG2 ILE 19 OK 19 63 - 30 - 3.6/6498=5, 6154/4.1=5...(10) HA VAL 67 - QG2 ILE 19 lone 7 89 - 8 - 6165/4.1=3 HB2 SER 46 - QG2 ILE 19 lone 4 100 - 4 - Peak 7384 from cnoeabs.peaks (4.08, 1.00, 18.62 ppm; 5.33 A): 3 out of 4 assignments used, quality = 0.79: HA3 GLY 47 + QG2 ILE 19 OK 58 98 - 59 - 8094=14, 1.8/8091=13...(11) HA MET 76 + QG2 ILE 19 OK 34 98 - 35 - ~7372=4, 3.0/7455=4...(14) HB3 SER 24 + QG2 ILE 19 OK 25 81 - 31 - 4.3/7379=10, 4.1/7522=5...(7) HA LYS 80 - QG2 ILE 19 poor 10 98 - 10 - ~8879=2, 6640/7376=1 Peak 7385 from cnoeabs.peaks (3.52, 1.00, 18.62 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.75: HA LYS 51 + QG2 ILE 19 OK 75 100 - 75 - 3.0/7376=21, 3.0/7403=15...(18) Peak 7386 from cnoeabs.peaks (3.30, 1.00, 18.62 ppm; 5.13 A): 2 out of 2 assignments used, quality = 0.63: HB3 HIS 23 + QG2 ILE 19 OK 39 95 - 42 - 4.0/7379=12, 4.0/6229=7...(8) HB2 HIS 23 + QG2 ILE 19 OK 39 95 - 42 - 4.0/7379=12, 4.0/6229=7...(8) Peak 7387 from cnoeabs.peaks (2.21, 1.00, 18.62 ppm; 3.84 A): 4 out of 8 assignments used, quality = 0.91: HB2 ARG 16 + QG2 ILE 19 OK 63 93 - 67 - 7388/2.1=7, 3.0/8718=7...(30) HB VAL 50 + QG2 ILE 19 OK 52 96 - 55 - 4.4/7376=10, 2.1/1642=7...(17) HB VAL 78 + QG2 ILE 19 OK 32 85 - 38 - 2.1/349=5, 7388/2.1=4...(17) HG2 GLN 71 + QG2 ILE 19 OK 23 76 - 31 - 7388/2.1=3, 7391/3.2=3...(13) HB2 GLU 40 - QG2 ILE 19 lone 8 99 - 8 - 7388/2.1=1 HG2 GLU 72 - QG2 ILE 19 lone 7 100 - 7 - 3.9/8718=2, 7388/2.1=1 HG2 GLU 40 - QG2 ILE 19 lone 6 99 - 6 - HG2 GLU 49 - QG2 ILE 19 lone 6 97 - 6 - Peak 7388 from cnoeabs.peaks (2.21, 1.98, 37.97 ppm; 4.75 A): 3 out of 8 assignments used, quality = 0.96: HB2 ARG 16 + HB ILE 19 OK 81 97 - 84 - 7387/2.1=14, 3.0/334=14...(43) HB VAL 50 + HB ILE 19 OK 58 99 - 59 - 7387/2.1=12, 2.1/8162=11...(15) HB VAL 78 + HB ILE 19 OK 46 92 - 50 - 7387/2.1=7, ~8857=5...(20) HG2 GLN 71 - HB ILE 19 OK 36 85 - 42 - 7387/2.1=5, 7391/3.2=4...(16) HB2 GLU 40 - HB ILE 19 OK 12 97 - 12 - 7387/2.1=2, 1350/334=1 HG2 GLU 72 - HB ILE 19 OK 11 100 - 11 - 3.9/334=4, 7387/2.1=2 HG2 GLU 40 - HB ILE 19 OK 10 97 - 10 - 7387/2.1=2, ~7387=1, 7950/334=1 HG2 GLU 49 - HB ILE 19 lone 9 92 - 10 - 4.0/334=2, ~7404=2, 7387/2.1=1 Peak 7390 from cnoeabs.peaks (3.65, 0.89, 13.57 ppm; 3.79 A): 4 out of 8 assignments used, quality = 0.77: HA2 GLY 47 + QD1 ILE 19 OK 43 100 - 43 - 8092=16, 1.8/8095=10...(9) HD3 ARG 16 + QD1 ILE 19 OK 36 78 - 47 - 3.5/7391=6, ~7303=4...(21) HA ILE 38 + QD1 ILE 19 OK 28 65 - 42 - 3.2/7890=8, 7879=6...(15) HD3 ARG 16 + QD1 ILE 33 OK 13 34 - 37 - ~238=3, 247/2.1=3...(19) HA2 GLY 47 - QD1 ILE 33 poor 6 51 - 12 - 8092=3, 1.8/8095=2 HA ILE 38 - QD1 ILE 33 poor 3 28 - 11 - 4.1/7897=3, ~7885=1, 3.0/7876=1 HA2 GLY 44 - QD1 ILE 33 lone 2 46 - 4 - HA2 GLY 44 - QD1 ILE 19 lone 2 96 - 2 - Peak 7391 from cnoeabs.peaks (2.22, 0.89, 13.57 ppm; 3.72 A): 5 out of 16 assignments used, quality = 0.95: HB2 ARG 16 + QD1 ILE 19 OK 67 99 - 68 - 7387/3.2=8, 3.0/7394=7...(33) HB VAL 50 + QD1 ILE 19 OK 47 100 - 47 - 4.4/7373=7, 7387/3.2=7...(16) HB VAL 78 + QD1 ILE 19 OK 37 97 - 38 - 2.1/7407=6, ~8857=4...(16) HG2 GLN 71 + QD1 ILE 19 OK 34 92 - 37 - 3.9/8682=4, 3.0/8699=4...(16) HG2 GLN 71 + QD1 ILE 33 OK 28 43 - 64 - ~7727=11, 3.9/8682=9...(25) HB VAL 78 - QD1 ILE 33 OK 26 47 - 55 - 2.1/2608=8, ~8857=6...(20) HB2 ARG 16 - QD1 ILE 33 OK 24 51 - 47 - 9016=4, ~211=3...(27) HB VAL 50 - QD1 ILE 33 poor 9 52 - 17 - 4.4/8190=2, 3.0/2587=1...(5) HB2 GLU 40 - QD1 ILE 19 lone 8 93 - 9 - 7387/3.2=1 HG2 GLU 72 - QD1 ILE 19 lone 8 99 - 8 - 3.9/7394=2 HG2 GLU 49 - QD1 ILE 19 lone 7 85 - 9 - 3.0/7404=2, 4.0/7394=1 HG2 GLU 40 - QD1 ILE 19 lone 7 93 - 7 - HG2 GLU 72 - QD1 ILE 33 poor 5 50 - 10 - 5.1/8717=3, 3.9/8719=2 HB2 GLU 40 - QD1 ILE 33 lone 2 44 - 4 - HG2 GLU 40 - QD1 ILE 33 lone 1 44 - 3 - HG2 GLU 49 - QD1 ILE 33 lone 1 38 - 3 - Peak 7392 from cnoeabs.peaks (2.21, 1.10, 28.73 ppm; 4.45 A): 6 out of 24 assignments used, quality = 0.99: HB2 ARG 16 + HG13 ILE 19 OK 73 93 - 78 - 7387/3.1=11, 7391/2.1=9...(33) HG2 GLN 71 + HG12 ILE 33 OK 56 70 - 80 - ~7727=18, ~7729=15...(25) HB VAL 78 + HG12 ILE 33 OK 54 79 - 68 - 2.1/8857=14, ~1034=8...(21) HB VAL 50 + HG13 ILE 19 OK 49 96 - 51 - 7387/3.1=9, ~8162=7...(13) HB2 ARG 16 + HG12 ILE 33 OK 48 88 - 55 - 9016/2.1=5, 1.8/211=5...(24) HB2 ARG 16 + HG3 ARG 16 OK 46 46 - 100 - 3.0=100 HB VAL 78 - HG13 ILE 19 OK 41 85 - 48 - 2.1/8857=9, 7387/3.1=6...(16) HG2 GLN 71 - HG13 ILE 19 OK 38 76 - 50 - 3.9/8681=6, 3.0/8683=5...(17) HB VAL 50 - HG3 ARG 16 OK 35 48 - 73 - ~8155=13, ~8160=8...(24) HB VAL 50 - HG12 ILE 33 OK 19 91 - 21 - ~7749=2, ~8163=2...(9) HB2 GLU 40 - HG3 ARG 16 OK 18 52 - 35 - 1350/4.0=6, ~7952=4...(20) HG2 GLU 40 - HG3 ARG 16 OK 16 52 - 32 - 7954/3.0=5, 7950/4.0=5...(16) HB VAL 78 - HG3 ARG 16 OK 12 39 - 31 - 4.0/8830=5, 2.1/8857=3...(16) HG2 GLU 72 - HG3 ARG 16 OK 12 54 - 23 - 2422/4.0=5, 208/3.0=3...(11) HG2 GLU 49 - HG3 ARG 16 OK 12 49 - 25 - ~8125=4, 9024/3.0=4...(9) HG2 GLU 72 - HG12 ILE 33 OK 11 97 - 11 - 3.9/7393=2, ~1030=1, 2424/3.0=1 HB2 GLU 40 - HG13 ILE 19 lone 10 99 - 10 - 7387/3.1=1, 7388/3.0=1 HG2 GLN 71 - HG3 ARG 16 poor 10 34 - 28 - 5.0/8676=3, 3.0/8683=2...(16) HG2 GLU 72 - HG13 ILE 19 lone 9 100 - 9 - 3.9/7393=1, 7387/3.1=1...(4) HG2 GLU 40 - HG13 ILE 19 lone 9 99 - 9 - 7387/3.1=1, 7388/3.0=1 HG2 GLU 49 - HG13 ILE 19 lone 8 97 - 8 - ~7404=2, 7387/3.1=1 HB2 GLU 40 - HG12 ILE 33 lone 4 96 - 4 - HG2 GLU 40 - HG12 ILE 33 lone 4 96 - 4 - HG2 GLU 49 - HG12 ILE 33 lone 3 92 - 4 - Peak 7393 from cnoeabs.peaks (3.93, 1.10, 28.73 ppm; 4.77 A): 4 out of 21 assignments used, quality = 0.97: HA ARG 16 + HG13 ILE 19 OK 77 100 - 78 - 193/4.8=17, 334/3.0=14...(23) HA ARG 16 + HG3 ARG 16 OK 53 53 - 100 - 4.0=100 HA ARG 16 + HG12 ILE 33 OK 48 97 - 50 - ~6088=5, 3.0/6093=5...(19) HA LEU 17 + HG13 ILE 19 OK 40 81 - 49 - 334/3.0=9, 7394/2.1=7...(13) HA GLU 72 - HG12 ILE 33 OK 33 89 - 36 - ~7699=12, ~8717=9...(9) HA LYS 37 - HG13 ILE 19 OK 26 98 - 26 - 7394/2.1=5, 334/3.0=5...(8) HA GLU 72 - HG13 ILE 19 OK 25 95 - 26 - 193/4.8=6, 334/3.0=5...(6) HA LEU 17 - HG12 ILE 33 OK 25 75 - 33 - 3.0/6108=5, ~6114=4...(10) HA LEU 17 - HG3 ARG 16 OK 24 37 - 67 - 3.0/6108=13, ~6107=12...(15) HA CYS 54 - HG13 ILE 19 OK 16 65 - 25 - 3.0/6703=5, 8264=4...(7) HA GLU 72 - HG3 ARG 16 OK 16 47 - 34 - 207/3.0=6, 184/5.0=5...(11) HA LYS 37 - HG12 ILE 33 OK 12 94 - 12 - 4.0/7409=2, 7394/2.1=1 HA GLU 49 - HG13 ILE 19 OK 12 68 - 17 - 7394/2.1=3, 334/3.0=2...(5) HA GLU 49 - HG3 ARG 16 OK 10 30 - 35 - ~8125=5, 207/3.0=5...(13) HA LYS 37 - HG3 ARG 16 OK 10 50 - 20 - 207/3.0=4, 216/1.8=2...(7) HA CYS 54 - HG12 ILE 33 poor 10 60 - 16 - 3.0/6703=4, 8255/4.6=4, 8264=3 HA GLU 49 - HG12 ILE 33 lone 5 63 - 8 - HA CYS 54 - HG3 ARG 16 poor 4 28 - 13 - 8255/3.9=3, 207/3.0=2...(6) HB2 SER 46 - HG13 ILE 19 lone 3 76 - 3 - HB2 SER 46 - HG12 ILE 33 lone 1 70 - 2 - HB2 SER 46 - HG3 ARG 16 lone 1 34 - 4 - Peak 7394 from cnoeabs.peaks (3.94, 0.89, 13.57 ppm; 3.75 A): 9 out of 12 assignments used, quality = 0.94: HA ARG 16 + QD1 ILE 19 OK 64 99 - 65 - 8719=11, 193/4.9=10...(23) HA LEU 17 + QD1 ILE 19 OK 38 97 - 39 - 3.0/7374=5, 334/3.2=5...(15) HA LYS 37 + QD1 ILE 19 OK 29 100 - 29 - 3.6/7876=4, 4.9/7390=4...(11) HA GLU 72 + QD1 ILE 19 OK 21 100 - 21 - 8719=4, 193/4.9=4...(6) HA ARG 16 + QD1 ILE 33 OK 18 50 - 37 - 8719=5, 189/2.1=4...(18) HA GLU 49 + QD1 ILE 19 OK 16 92 - 18 - 3.6/7374=5, 3.0/7404=2...(5) HA CYS 54 + QD1 ILE 19 OK 16 90 - 17 - 8264/2.1=4, ~6703=2...(6) HA GLU 72 + QD1 ILE 33 OK 12 52 - 23 - ~7699=6, 3.0/8717=4...(5) HA LEU 17 + QD1 ILE 33 OK 11 48 - 23 - 255/2.1=4, ~6108=2...(8) HA LYS 37 - QD1 ILE 33 poor 6 52 - 12 - 4.0/7862=2, 4.0/7407=1 HA CYS 54 - QD1 ILE 33 poor 5 42 - 12 - 8255/5.0=3, 8264/2.1=2...(5) HA GLU 49 - QD1 ILE 33 lone 3 43 - 7 - 3.6/8172=1 Peak 7395 from cnoeabs.peaks (0.75, 1.98, 37.97 ppm; 5.09 A): 6 out of 6 assignments used, quality = 1.00: QD1 ILE 22 + HB ILE 19 OK 91 99 - 92 - 7478/3.8=22, 7498/3.0=22...(27) QD2 LEU 20 + HB ILE 19 OK 82 96 - 86 - 4.7/342=18, ~7440=12...(37) QG2 ILE 38 + HB ILE 19 OK 79 95 - 84 - 7890/3.2=11, 7881/3.0=9...(35) HG3 LYS 51 + HB ILE 19 OK 60 97 - 62 - ~7403=11, 7396/2.1=8...(22) HG2 LYS 51 + HB ILE 19 OK 59 96 - 62 - ~7403=11, 7396/2.1=8...(22) QD1 LEU 17 + HB ILE 19 OK 52 90 - 57 - 3.9/334=8, 6170/4.5=7...(20) Peak 7396 from cnoeabs.peaks (0.76, 1.00, 18.62 ppm; 3.86 A): 5 out of 6 assignments used, quality = 1.00: QD1 ILE 22 + QG2 ILE 19 OK 80 100 - 80 - 7498/3.1=13, 7478/4.0=12...(26) QG2 ILE 38 + QG2 ILE 19 OK 72 100 - 72 - 1307=9, 7890/3.2=8...(33) QD2 LEU 20 + QG2 ILE 19 OK 69 100 - 70 - 2.1/7441=10, 3.8/7429=8...(30) HG3 LYS 51 + QG2 ILE 19 OK 68 100 - 68 - 4.0/7385=18, 3.0/7403=11...(20) HG2 LYS 51 + QG2 ILE 19 OK 68 100 - 68 - 4.0/7385=18, 3.0/7403=11...(20) QD1 LEU 17 - QG2 ILE 19 OK 25 73 - 34 - 4.5/7375=5, 7338/3.2=3...(12) Peak 7397 from cnoeabs.peaks (0.75, 1.98, 28.73 ppm; 5.45 A): 10 out of 28 assignments used, quality = 1.00: QD1 ILE 22 + HG12 ILE 19 OK 82 97 - 84 - 7498/1.8=25, 7478/4.8=20...(19) QD2 LEU 20 + HG12 ILE 19 OK 77 90 - 86 - ~7440=17, ~7442=9...(34) QG2 ILE 38 + HG12 ILE 19 OK 73 89 - 83 - ~7898=13, 7890/2.1=12...(31) QG2 ILE 38 + HB2 GLU 75 OK 72 81 - 89 - ~8781=22, ~8783=19...(27) QD1 LEU 17 + HB2 GLU 14 OK 70 92 - 77 - ~7962=17, ~143=15...(17) HG3 LYS 51 + HG12 ILE 19 OK 54 92 - 59 - ~7403=10, 7396/3.1=7...(20) HG2 LYS 51 + HG12 ILE 19 OK 53 90 - 59 - ~7403=10, 7396/3.1=7...(20) QD1 LEU 20 + HG12 ILE 19 OK 52 63 - 84 - 7440/2.1=13, ~7445=8...(35) QD1 LEU 17 + HB3 GLU 14 OK 50 66 - 76 - ~7962=17, ~143=15...(17) QD1 LEU 17 + HG12 ILE 19 OK 48 96 - 51 - 7338/4.0=6, 7323/3.0=5...(19) QD2 LEU 20 - HB2 GLU 14 OK 40 86 - 47 - ~421=5, 7411/4.7=4...(19) QD1 ILE 22 - HB2 GLU 75 OK 37 91 - 40 - 7486/3.0=6, ~7485=4...(17) QD2 LEU 20 - HB2 GLU 75 OK 32 83 - 39 - ~7421=6, ~7420=5...(15) QD1 LEU 17 - HB2 GLU 75 OK 30 89 - 33 - 7349/4.1=8, 3.9/2490=3...(12) QD2 LEU 20 - HB3 GLU 14 OK 27 60 - 45 - ~421=5, 7411/4.7=4...(19) QD1 LEU 20 - HB2 GLU 14 OK 27 59 - 46 - 7410/4.7=5, 421/3.0=4...(19) QD1 LEU 20 - HB2 GLU 75 OK 22 56 - 39 - 427/4.1=5, 7420/3.0=4...(15) QD1 LEU 20 - HB3 GLU 14 OK 17 39 - 45 - 7410/4.7=5, 421/3.0=4...(19) QD1 ILE 22 - HB2 GLU 14 OK 16 94 - 17 - 583/4.7=4, 7490=2...(7) QG2 ILE 38 - HB2 GLU 14 OK 13 84 - 15 - 1309/4.7=4, 4.3/150=2 HG3 LYS 51 - HB2 GLU 75 OK 10 85 - 12 - 419/4.1=1, ~8785=1 HG2 LYS 51 - HB2 GLU 75 OK 10 83 - 12 - 419/4.1=1, ~8785=1 QD1 ILE 22 - HB3 GLU 14 poor 10 68 - 14 - 583/4.7=4, 7490/1.8=1 QG2 ILE 38 - HB3 GLU 14 poor 8 59 - 13 - 1309/4.7=4, 4.3/150=1 HG3 LYS 51 - HB2 GLU 14 lone 6 88 - 7 - HG2 LYS 51 - HB2 GLU 14 lone 6 86 - 7 - HG3 LYS 51 - HB3 GLU 14 lone 4 62 - 6 - HG2 LYS 51 - HB3 GLU 14 lone 4 60 - 6 - Peak 7398 from cnoeabs.peaks (0.75, 3.74, 65.41 ppm; 3.69 A): 4 out of 14 assignments used, quality = 0.96: QD1 ILE 22 + HA ILE 19 OK 75 98 - 76 - 7486=20, 7478/3.0=13...(22) QG2 ILE 38 + HA ILE 19 OK 51 90 - 57 - 7889=6, 7890/4.1=6...(24) QD2 LEU 20 + HA ILE 19 OK 47 92 - 51 - 6169/3.6=7, 7396/3.2=4...(25) HG3 LYS 51 + HA ILE 19 OK 39 93 - 42 - 7396/3.2=4, ~7403=4...(19) HG2 LYS 51 - HA ILE 19 OK 38 92 - 41 - 7396/3.2=4, ~7403=4...(19) QD1 LEU 17 - HA ILE 19 OK 38 95 - 40 - 7338=6, 6170/3.6=5...(14) QD1 LEU 20 - HA ILE 19 OK 34 60 - 57 - 6170/3.6=9, 7440/4.1=5...(30) QG2 ILE 38 - HA VAL 81 OK 21 74 - 28 - 4.3/6504=3, 7889=3...(9) QD1 ILE 22 - HA VAL 81 OK 19 84 - 23 - 7486=5, 3.0/7399=4...(5) QD1 LEU 17 - HA VAL 81 OK 17 79 - 21 - 7338=3, 2.1/7339=3...(7) QD2 LEU 20 - HA VAL 81 poor 10 76 - 13 - 4.7/6159=1, 4.7/7372=1 QD1 LEU 20 - HA VAL 81 poor 6 47 - 13 - 4.7/6159=1, 4.7/7372=1 HG3 LYS 51 - HA VAL 81 lone 6 77 - 7 - HG2 LYS 51 - HA VAL 81 lone 5 76 - 7 - Peak 7399 from cnoeabs.peaks (0.40, 3.74, 65.41 ppm; 4.62 A): 3 out of 4 assignments used, quality = 0.93: QG2 ILE 22 + HA ILE 19 OK 86 100 - 86 - 7483=21, 2.1/543=18...(24) QB ALA 57 + HA VAL 81 OK 30 44 - 68 - 2.9/6752=7, ~7152=6...(25) QG2 ILE 22 + HA VAL 81 OK 28 87 - 32 - 7483=7, 2.1/543=6...(8) QB ALA 57 - HA ILE 19 poor 7 57 - 12 - 2.9/6752=1, 3.6/6762=1 Peak 7400 from cnoeabs.peaks (1.40, 3.74, 65.41 ppm; 4.54 A): 7 out of 16 assignments used, quality = 0.92: HG2 LYS 80 + HA VAL 81 OK 59 85 - 69 - ~2645=9, 7142/3.0=9...(27) HG LEU 35 + HA ILE 19 OK 45 92 - 49 - 2.1/1100=7, 1092=7...(14) HG3 LYS 26 + HA VAL 81 OK 23 88 - 27 - 7142/3.0=5, ~7142=4...(8) HG2 LYS 26 + HA VAL 81 OK 23 88 - 27 - 7142/3.0=5, ~7142=4...(8) QB ALA 61 + HA VAL 81 OK 22 81 - 28 - 8899/3.2=5, 7142/3.0=4...(8) QB ALA 61 + HA ILE 19 OK 18 97 - 18 - 8426/3.6=4, 7406/4.1=2...(6) HG LEU 35 + HA VAL 81 OK 12 76 - 16 - 1092=2, 2.1/1100=2...(6) HG2 LYS 80 - HA ILE 19 lone 8 99 - 8 - 5.0/8879=1 QB ALA 48 - HA ILE 19 lone 6 73 - 8 - 7406/4.1=2, 6167/3.6=1 HG2 LYS 26 - HA ILE 19 lone 6 100 - 6 - HG3 LYS 26 - HA ILE 19 lone 6 100 - 6 - QB ALA 48 - HA VAL 81 lone 6 58 - 9 - 8899/3.2=3, 7142/3.0=2 HG3 LYS 84 - HA ILE 19 lone 5 63 - 8 - 4.9/331=2, 9050/3.6=1 HG2 LYS 84 - HA ILE 19 lone 5 63 - 8 - 4.9/331=2, 9050/3.6=1 HG3 LYS 84 - HA VAL 81 lone 4 49 - 8 - ~7143=1, ~8898=1 HG2 LYS 84 - HA VAL 81 lone 4 49 - 8 - ~7143=1, ~8898=1 Peak 7401 from cnoeabs.peaks (1.62, 1.98, 37.97 ppm; 5.81 A): 5 out of 14 assignments used, quality = 1.00: HG LEU 20 + HB ILE 19 OK 90 100 - 90 - 5.3/342=20, ~7440=15...(36) HG12 ILE 38 + HB ILE 19 OK 88 100 - 88 - ~7898=14, ~7897=9...(32) HB2 LYS 51 + HB ILE 19 OK 65 85 - 77 - ~7385=32, ~7403=17...(17) HD3 LYS 21 + HB ILE 19 OK 47 97 - 49 - 3.0/468=4, 5.1/430=4...(22) HD2 LYS 21 + HB ILE 19 OK 47 97 - 49 - 3.0/468=4, 5.1/430=4...(22) HB3 LEU 29 - HB ILE 19 OK 41 78 - 52 - 7635/3.2=9, ~7633=9...(14) HD3 LYS 37 - HB ILE 19 OK 39 100 - 39 - 4.8/334=5, ~7834=4...(13) HG LEU 62 - HB ILE 19 OK 39 92 - 42 - ~9058=5, 2.1/341=4...(16) HG3 LYS 21 - HB ILE 19 OK 37 73 - 50 - ~7404=5, 4.0/430=4...(24) HB3 MET 76 - HB ILE 19 OK 28 96 - 29 - ~7384=8, ~9058=4...(7) HD2 LYS 37 - HB ILE 19 OK 21 63 - 33 - 4.8/334=5, ~7834=4...(11) HG2 ARG 66 - HB ILE 19 OK 17 97 - 17 - 4.9/342=5, 2229/4.5=3...(6) HG3 ARG 66 - HB ILE 19 OK 17 95 - 17 - 4.9/342=5, 2229/4.5=3...(6) HG3 ARG 31 - HB ILE 19 OK 11 100 - 11 - 7371/3.8=1 Peak 7402 from cnoeabs.peaks (1.62, 1.00, 18.62 ppm; 4.48 A): 3 out of 12 assignments used, quality = 0.99: HG12 ILE 38 + QG2 ILE 19 OK 76 100 - 77 - 2.1/1331=9, ~7898=8...(34) HG LEU 20 + QG2 ILE 19 OK 76 100 - 76 - 2.1/7441=11, 3.7/7383=10...(30) HB2 LYS 51 + QG2 ILE 19 OK 74 96 - 77 - 3.0/7385=30, 1.8/7403=18...(19) HG LEU 62 - QG2 ILE 19 OK 35 99 - 35 - 3.0/9058=5, 3.0/9058=5...(13) HD2 LYS 21 - QG2 ILE 19 OK 30 100 - 31 - 6168/4.1=2, 6.1/7455=2...(12) HD3 LYS 21 - QG2 ILE 19 OK 30 100 - 31 - 6168/4.1=2, 6.1/7455=2...(12) HB3 MET 76 - QG2 ILE 19 OK 28 100 - 28 - 3.0/7384=7, 1.8/9058=3...(9) HB3 LEU 29 - QG2 ILE 19 OK 27 60 - 46 - 1.8/875=7, ~7633=5...(14) HD3 LYS 37 - QG2 ILE 19 OK 27 96 - 28 - ~7834=2, 6168/4.1=2...(10) HG2 ARG 66 - QG2 ILE 19 OK 12 100 - 12 - 4.9/350=3, 2229/4.1=2 HG3 ARG 66 - QG2 ILE 19 OK 12 99 - 12 - 4.9/350=3, 2229/4.1=2 HG3 ARG 31 - QG2 ILE 19 lone 8 100 - 8 - Peak 7403 from cnoeabs.peaks (1.32, 1.00, 18.62 ppm; 4.03 A): 3 out of 3 assignments used, quality = 0.88: HB3 LYS 51 + QG2 ILE 19 OK 61 99 - 61 - 3.0/7385=24, 4.0/7376=13...(14) HD2 LYS 51 + QG2 ILE 19 OK 46 90 - 51 - 5.3/7385=15, 6.2/7376=7...(13) HD3 LYS 51 + QG2 ILE 19 OK 45 89 - 51 - 5.3/7385=15, 6.2/7376=7...(13) Peak 7404 from cnoeabs.peaks (1.78, 0.89, 13.57 ppm; 4.03 A): 4 out of 20 assignments used, quality = 0.62: HG2 PRO 11 + QD1 ILE 33 OK 30 52 - 57 - ~8565=11, ~8566=10...(24) HB3 LYS 21 + QD1 ILE 19 OK 26 97 - 27 - 4.6/7373=6, 457/2.1=3...(9) HG2 PRO 11 + QD1 ILE 19 OK 16 100 - 16 - ~8566=3, 2.3/368=1 HB3 GLU 49 + QD1 ILE 19 OK 14 100 - 14 - 4.2/7374=5, 3.0/7394=2 HB2 ARG 66 - QD1 ILE 19 lone 7 100 - 7 - 4.0/374=3 HG3 ARG 25 - QD1 ILE 19 lone 6 95 - 7 - 7544/3.2=1 HG2 ARG 25 - QD1 ILE 19 lone 6 90 - 7 - 7544/3.2=1 HB2 ARG 31 - QD1 ILE 33 poor 6 52 - 12 - ~7725=2, ~7714=2...(4) HB3 ARG 31 - QD1 ILE 33 poor 6 52 - 12 - ~7725=2, ~7714=2...(4) HB2 LYS 84 - QD1 ILE 19 lone 5 97 - 5 - 4.0/374=2 HB3 ARG 31 - QD1 ILE 19 lone 4 100 - 4 - HB2 ARG 31 - QD1 ILE 19 lone 4 100 - 4 - HG3 ARG 25 - QD1 ILE 33 lone 4 45 - 8 - ~7751=2, 7751/3.3=1 HB3 LYS 21 - QD1 ILE 33 lone 4 48 - 8 - QE MET 76 - QD1 ILE 19 lone 4 100 - 4 - HG2 ARG 25 - QD1 ILE 33 lone 4 42 - 8 - ~7751=2, 7751/3.3=1 HB3 GLU 49 - QD1 ILE 33 lone 3 52 - 5 - 4.2/8172=1 HB2 LYS 84 - QD1 ILE 33 lone 2 47 - 4 - HB2 ARG 66 - QD1 ILE 33 lone 2 52 - 4 - QE MET 76 - QD1 ILE 33 lone 1 52 - 3 - Peak 7405 from cnoeabs.peaks (1.60, 0.89, 13.57 ppm; 4.02 A): 5 out of 16 assignments used, quality = 0.95: HG12 ILE 38 + QD1 ILE 19 OK 49 78 - 62 - 2.1/7897=10, 3.1/7890=9...(24) HB3 LEU 29 + QD1 ILE 19 OK 46 100 - 46 - 7635=12, 1.8/7633=8...(14) HB3 LEU 35 + QD1 ILE 19 OK 46 92 - 51 - 3.1/7784=8, 3.1/7793=7...(18) HG LEU 20 + QD1 ILE 19 OK 45 73 - 62 - 2.1/7440=16, 3.0/7406=6...(26) HB3 LEU 29 + QD1 ILE 33 OK 43 52 - 84 - 7636/3.3=25, 7635=23...(18) HB3 LEU 35 - QD1 ILE 33 OK 33 43 - 77 - ~7745=14, ~7781=12...(21) HG3 LYS 21 - QD1 ILE 19 OK 26 100 - 26 - 2.9/7404=5, ~468=2...(7) HD2 LYS 37 - QD1 ILE 19 OK 24 98 - 24 - 3.0/7834=4, 3.0/7862=3...(7) HD3 LYS 37 - QD1 ILE 19 OK 23 93 - 24 - 3.0/7834=4, 3.0/7862=3...(6) HD2 LYS 37 - QD1 ILE 33 OK 11 49 - 22 - 7738/3.3=3, 3.0/7862=2...(10) HD3 LYS 37 - QD1 ILE 33 poor 9 44 - 21 - 3.0/7862=2, 7738/3.3=2...(10) HG12 ILE 38 - QD1 ILE 33 poor 9 34 - 27 - 2.1/7897=5, ~7898=5...(11) HG LEU 20 - QD1 ILE 33 poor 7 32 - 21 - 2.1/7440=7, 5.3/6164=2...(7) HG3 LYS 21 - QD1 ILE 33 poor 6 51 - 11 - 7738/3.3=2 HG3 ARG 31 - QD1 ILE 19 lone 4 76 - 5 - HG3 ARG 31 - QD1 ILE 33 lone 2 33 - 7 - 2.9/7404=1, 2.9/7404=1 Peak 7406 from cnoeabs.peaks (1.40, 0.89, 13.57 ppm; 4.30 A): 5 out of 14 assignments used, quality = 0.83: HG LEU 35 + QD1 ILE 19 OK 42 85 - 50 - 2.1/7784=11, 2.1/7793=10...(13) HB3 LEU 20 + QD1 ILE 19 OK 42 60 - 70 - 3.1/7440=15, 4.0/374=10...(31) HG LEU 35 + QD1 ILE 33 OK 32 38 - 84 - 7781/3.3=27, ~7745=21...(16) QB ALA 48 + QD1 ILE 19 OK 15 83 - 19 - 4.7/7390=8, 4.7/8095=6 QB ALA 61 + QD1 ILE 19 OK 13 99 - 13 - 7400/4.1=2, 3.6/6834=2 QB ALA 61 - QD1 ILE 33 poor 7 50 - 13 - 7737/3.3=3, 3.6/6834=1 HG2 LYS 80 - QD1 ILE 19 lone 6 100 - 6 - HG3 LYS 26 - QD1 ILE 19 lone 5 99 - 5 - 4.7/7374=1 HG2 LYS 26 - QD1 ILE 19 lone 5 99 - 5 - 4.7/7374=1 HB3 LEU 20 - QD1 ILE 33 poor 5 25 - 21 - 3.1/7440=6, 4.0/6164=4...(5) QB ALA 48 - QD1 ILE 33 poor 4 37 - 10 - 4.7/8095=2, 4.7/8092=2...(4) HG2 LYS 80 - QD1 ILE 33 lone 3 52 - 5 - 7737/3.3=1 HG3 LYS 26 - QD1 ILE 33 lone 2 51 - 5 - 7737/3.3=1 HG2 LYS 26 - QD1 ILE 33 lone 2 51 - 5 - 7737/3.3=1 Peak 7407 from cnoeabs.peaks (1.28, 0.89, 13.57 ppm; 3.87 A): 9 out of 12 assignments used, quality = 0.94: QG2 VAL 78 + QD1 ILE 19 OK 47 100 - 47 - 8857/2.1=8, 2608=4...(20) QG2 THR 30 + QD1 ILE 33 OK 41 52 - 78 - 7665/2.1=17, 2.1/7653=15...(21) QG2 VAL 78 + QD1 ILE 33 OK 35 52 - 66 - 8857/2.1=12, 2608=9...(23) HG2 LYS 37 + QD1 ILE 19 OK 24 100 - 24 - 1.8/7862=4, 3.9/7834=3...(7) QG2 THR 30 + QD1 ILE 19 OK 21 100 - 21 - 2.1/7653=4, 4.0/7646=3...(6) HD3 LYS 51 + QD1 ILE 19 OK 21 81 - 26 - ~7403=5, 6.2/7373=5...(9) HD2 LYS 51 + QD1 ILE 19 OK 21 78 - 26 - ~7403=5, 6.2/7373=5...(10) QG2 THR 70 + QD1 ILE 33 OK 13 38 - 35 - 4.0/8677=10, 7665/2.1=7...(11) HG2 LYS 37 + QD1 ILE 33 OK 13 52 - 24 - 7735/3.2=3, 7736/3.3=3...(8) QG2 THR 70 - QD1 ILE 19 poor 10 85 - 11 - 4.0/8677=4, 2.1/7382=1, 7654=1 HD3 LYS 51 - QD1 ILE 33 poor 5 36 - 14 - 7736/3.3=2, 7735/3.2=1...(7) HD2 LYS 51 - QD1 ILE 33 poor 5 34 - 14 - 7736/3.3=1, 7735/3.2=1...(7) Peak 7409 from cnoeabs.peaks (1.28, 1.11, 28.83 ppm; 4.35 A): 3 out of 18 assignments used, quality = 0.98: QG2 THR 30 + HG12 ILE 33 OK 86 100 - 86 - 7665/1.8=22, ~7656=18...(21) QG2 VAL 78 + HG12 ILE 33 OK 73 100 - 73 - 8857=14, 7747/2.1=10...(23) QG2 VAL 78 + HG13 ILE 19 OK 51 96 - 53 - 8857=9, 7407/2.1=8...(22) QG2 THR 70 - HG12 ILE 33 OK 29 76 - 39 - 4.0/7696=13, 7665/1.8=10...(8) HD3 LYS 51 - HG13 ILE 19 OK 27 83 - 32 - ~7403=7, 7407/2.1=3...(12) HD2 LYS 51 - HG13 ILE 19 OK 26 81 - 32 - ~7403=7, 8180/4.8=3...(12) HG2 LYS 37 - HG12 ILE 33 OK 26 99 - 26 - 7735/3.0=4, 7736/3.2=3...(9) QG2 VAL 78 - HG3 ARG 16 OK 25 79 - 32 - 4.0/8830=5, 2607/3.0=3...(13) QG2 THR 30 - HG13 ILE 19 OK 23 97 - 24 - 7407/2.1=3, ~7653=3...(9) HG2 LYS 37 - HG13 ILE 19 OK 17 95 - 18 - 7407/2.1=4, ~7862=3...(4) HD3 LYS 51 - HG12 ILE 33 OK 16 89 - 18 - 7736/3.2=2, 7747/2.1=2...(8) HD2 LYS 51 - HG12 ILE 33 OK 16 87 - 18 - 7736/3.2=2, 7747/2.1=2...(8) QG2 THR 70 - HG13 ILE 19 OK 10 70 - 15 - 4.0/7696=7, 7407/2.1=2...(4) HG2 LYS 37 - HG3 ARG 16 lone 7 77 - 9 - 1217/4.0=2, ~7296=2 QG2 THR 30 - HG3 ARG 16 lone 6 79 - 8 - 7665/1032=1 QG2 THR 70 - HG3 ARG 16 lone 4 54 - 7 - 4.0/8676=4 HD3 LYS 51 - HG3 ARG 16 lone 3 65 - 5 - HD2 LYS 51 - HG3 ARG 16 lone 3 63 - 5 - Peak 7410 from cnoeabs.peaks (8.13, 0.72, 26.09 ppm; 3.98 A): 3 out of 3 assignments used, quality = 0.86: H ALA 39 + QD1 LEU 20 OK 71 99 - 72 - 2.9/7420=17, 4.6/7417=14...(20) H HIS 23 + QD1 LEU 20 OK 32 99 - 33 - 6221/3.8=8, 6222/4.7=7...(6) H ALA 15 + QD1 LEU 20 OK 31 100 - 30 - 6072/3.8=5, 7411/2.1=4...(12) Peak 7411 from cnoeabs.peaks (8.13, 0.76, 24.99 ppm; 4.55 A): 4 out of 9 assignments used, quality = 0.95: H ALA 39 + QD2 LEU 20 OK 76 100 - 76 - 7410/2.1=23, ~7420=14...(19) H HIS 23 + QD2 LEU 20 OK 53 97 - 54 - 6221/3.8=11, 7410/2.1=10...(12) H ALA 15 + QD2 LEU 20 OK 35 99 - 35 - 7410/2.1=10, 6072/3.8=6...(10) H HIS 23 + HG3 LYS 51 OK 27 62 - 43 - 6230=6, 6224/5.0=6...(12) H HIS 23 - HG2 LYS 51 OK 27 62 - 43 - 6230=6, 6224/5.0=6...(12) H ALA 39 - HG3 LYS 51 OK 22 67 - 33 - 3.6/1285=5, 4.4/1297=4...(10) H ALA 39 - HG2 LYS 51 OK 22 67 - 33 - 3.6/1285=5, 4.4/1297=4...(10) H ALA 15 - HG3 LYS 51 lone 5 64 - 8 - H ALA 15 - HG2 LYS 51 lone 5 64 - 8 - Peak 7412 from cnoeabs.peaks (7.80, 0.76, 24.99 ppm; 5.30 A): 7 out of 12 assignments used, quality = 0.89: H ILE 19 + QD2 LEU 20 OK 51 73 - 69 - 6158/4.7=23, 6176/4.7=12...(18) H ILE 19 + HG3 LYS 51 OK 26 42 - 63 - 8181/3.7=10, 8181/3.7=10...(21) H ILE 19 + HG2 LYS 51 OK 26 42 - 62 - 8181/3.7=10, 8181/3.7=10...(20) HE1 HIS 23 + HG3 LYS 51 OK 24 67 - 35 - 8181/3.7=8, 8181/3.7=8...(9) HE1 HIS 23 + HG2 LYS 51 OK 23 67 - 35 - 8181/3.7=8, 8181/3.7=8...(9) HE1 HIS 23 + QD2 LEU 20 OK 18 100 - 18 - 6158/4.7=4, 7.5/7411=3...(6) H GLU 49 + QD2 LEU 20 OK 17 60 - 28 - ~8122=5, ~7446=3, ~395=3...(9) H GLU 49 - HG2 LYS 51 poor 9 33 - 28 - 6620/5.0=10, 3.6/8114=6...(6) H GLU 49 - HG3 LYS 51 poor 9 33 - 28 - 6620/5.0=10, 3.6/8114=5...(6) H ASP 73 - QD2 LEU 20 lone 5 60 - 8 - H ASP 73 - HG3 LYS 51 poor 5 33 - 14 - 6620/5.0=5, 8180/3.0=1 H ASP 73 - HG2 LYS 51 poor 5 33 - 14 - 6620/5.0=5, 8180/3.0=1 Peak 7414 from cnoeabs.peaks (7.24, 0.76, 24.99 ppm; 4.03 A): 5 out of 12 assignments used, quality = 0.62: QE PHE 74 + QD2 LEU 20 OK 30 100 - 30 - 7418/2.1=8, 7804/7438=4...(9) QE PHE 74 + HG3 LYS 51 OK 16 67 - 24 - 2.2/8757=3, 4.4/8752=3...(10) QE PHE 74 + HG2 LYS 51 OK 16 67 - 24 - 2.2/8757=3, 4.4/8752=3...(10) HE ARG 16 + QD2 LEU 20 OK 14 96 - 14 - 7418/2.1=6, ~7420=3...(4) H ILE 33 + QD2 LEU 20 OK 11 78 - 15 - 7418/2.1=4, 6390/4.7=3...(5) H ILE 33 - HG3 LYS 51 poor 5 45 - 11 - 7733/3.0=2, 7733/3.0=2, ~1676=1 H ILE 33 - HG2 LYS 51 poor 5 45 - 11 - 7733/3.0=2, 7733/3.0=2, ~1676=1 HD22 ASN 28 - QD2 LEU 20 lone 5 89 - 5 - 7418/2.1=1 HE ARG 16 - HG3 LYS 51 lone 2 60 - 4 - HE ARG 16 - HG2 LYS 51 lone 2 60 - 3 - HD22 ASN 28 - HG3 LYS 51 lone 1 53 - 3 - HD22 ASN 28 - HG2 LYS 51 lone 1 53 - 3 - Peak 7415 from cnoeabs.peaks (7.17, 0.76, 24.99 ppm; 4.11 A): 12 out of 18 assignments used, quality = 0.93: H LYS 37 + QD2 LEU 20 OK 47 81 - 59 - 7416/2.1=9, 6473/3.1=9...(23) QD PHE 74 + QD2 LEU 20 OK 31 81 - 39 - 2.2/7414=10, ~7418=6...(11) HZ PHE 74 + QD2 LEU 20 OK 26 83 - 31 - 2.2/7414=10, ~7418=6...(8) QD PHE 74 + HG2 LYS 51 OK 18 47 - 38 - 2.2/7414=5, 2.4/8752=4...(14) QD PHE 74 + HG3 LYS 51 OK 18 47 - 38 - 2.2/7414=5, 2.4/8752=4...(14) H ARG 25 + QD2 LEU 20 OK 17 96 - 18 - 7416/2.1=3, 4.6/7523=2 HD2 HIS 23 + QD2 LEU 20 OK 15 97 - 15 - 6.0/7411=2, 7416/2.1=2...(5) HZ PHE 74 + HG2 LYS 51 OK 13 49 - 27 - 2.2/7414=5, ~7414=4...(9) HZ PHE 74 + HG3 LYS 51 OK 13 48 - 27 - 2.2/7414=5, ~7414=4...(9) QD TYR 60 + QD2 LEU 20 OK 13 100 - 13 - 7416/2.1=3, 7419/2.1=1 H LYS 37 + HG3 LYS 51 OK 12 47 - 25 - 8179/4.0=5, 4.6/6496=2...(6) H LYS 37 + HG2 LYS 51 OK 12 47 - 25 - 8179/4.0=5, 4.6/6496=2...(6) H ARG 25 - HG3 LYS 51 poor 9 60 - 14 - 8179/4.0=3, 4.6/7523=2 H ARG 25 - HG2 LYS 51 poor 9 60 - 14 - 8179/4.0=3, 4.6/7523=2 HD2 HIS 23 - HG3 LYS 51 poor 8 61 - 14 - 8179/4.0=3, 4.2/7412=2...(5) HD2 HIS 23 - HG2 LYS 51 poor 8 61 - 14 - 8179/4.0=3, 4.2/7412=2...(5) QD TYR 60 - HG3 LYS 51 lone 6 67 - 10 - 8179/4.0=3, ~8790=2 QD TYR 60 - HG2 LYS 51 lone 6 67 - 9 - 8179/4.0=3, ~8790=2 Peak 7416 from cnoeabs.peaks (7.17, 0.72, 26.09 ppm; 5.01 A): 6 out of 6 assignments used, quality = 0.94: H LYS 37 + QD1 LEU 20 OK 73 87 - 84 - 4.6/7417=23, 6473/3.1=13...(29) QD PHE 74 + QD1 LEU 20 OK 35 73 - 48 - 2.2/7418=13, ~7414=9...(14) HZ PHE 74 + QD1 LEU 20 OK 28 76 - 37 - 2.2/7418=13, ~7414=9...(5) QD TYR 60 + QD1 LEU 20 OK 25 100 - 25 - 4.5/7418=4, 7419/2.1=2...(9) H ARG 25 + QD1 LEU 20 OK 21 92 - 23 - 7805/7439=3, 7415/2.1=3...(9) HD2 HIS 23 + QD1 LEU 20 OK 16 93 - 17 - 6.0/7410=5, 7415/2.1=2...(5) Peak 7417 from cnoeabs.peaks (6.77, 0.72, 26.09 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.89: H ILE 38 + QD1 LEU 20 OK 89 99 - 90 - 3.8/7421=19, 4.6/7410=19...(28) Peak 7418 from cnoeabs.peaks (7.24, 0.72, 26.09 ppm; 5.13 A): 4 out of 5 assignments used, quality = 0.77: QE PHE 74 + QD1 LEU 20 OK 47 100 - 47 - 7414/2.1=13, 7804/7439=9...(9) HE ARG 16 + QD1 LEU 20 OK 34 99 - 34 - 4.8/7300=8, 2.9/7420=6...(8) H ALA 61 + QD1 LEU 20 OK 20 63 - 31 - 7804/7439=4, 2.9/423=4...(14) H ILE 33 + QD1 LEU 20 OK 19 68 - 28 - 5.0/7440=5, 7414/2.1=5...(7) HD22 ASN 28 - QD1 LEU 20 lone 8 81 - 10 - 7414/2.1=2 Peak 7419 from cnoeabs.peaks (7.18, 1.62, 26.34 ppm; 5.52 A): 3 out of 15 assignments used, quality = 0.91: H LYS 37 + HG LEU 20 OK 75 97 - 77 - 6473/3.0=16, 7416/2.1=16...(22) H LYS 37 + HG12 ILE 38 OK 57 79 - 72 - 6478/4.6=39, 7830/2.1=15...(16) QD TYR 60 + HG LEU 20 OK 19 98 - 19 - 7416/2.1=5, 7415/2.1=2...(5) H ARG 25 - HG12 ILE 38 OK 19 57 - 33 - 6255/3.8=7, 7868/2.1=7...(5) QD TYR 60 - HG12 ILE 38 OK 16 80 - 20 - 6484/4.6=4, 7863/3.1=3...(6) H ALA 61 - HG LEU 20 OK 16 63 - 26 - 3.0/7448=3, ~423=3...(9) H ALA 61 - HG12 ILE 38 OK 16 46 - 34 - 6484/4.6=6, ~8445=3...(13) H ARG 25 - HG LEU 20 OK 13 76 - 17 - 7416/2.1=5, 7415/2.1=3 H LYS 37 - HG3 LYS 21 OK 13 32 - 40 - 6472/1.8=5, 4.6/1310=4...(16) HD2 HIS 23 - HG12 ILE 38 OK 11 59 - 18 - 7506/1.8=5, 7863/3.1=3...(4) HD2 HIS 23 - HG LEU 20 poor 10 78 - 12 - 7416/2.1=3, 7415/2.1=2 H ARG 25 - HG3 LYS 21 poor 4 21 - 20 - 6256/4.0=9, 6266/2.9=3...(4) H ALA 61 - HG3 LYS 21 poor 2 17 - 13 - 8450/3.6=1, ~8444=1 QD TYR 60 - HG3 LYS 21 lone 2 32 - 6 - HD2 HIS 23 - HG3 LYS 21 lone 1 22 - 4 - Peak 7420 from cnoeabs.peaks (3.70, 0.72, 26.09 ppm; 3.95 A): 3 out of 5 assignments used, quality = 0.71: HA ALA 39 + QD1 LEU 20 OK 60 100 - 60 - 2.9/7410=16, 2.1/7443=13...(13) HA GLU 75 + QD1 LEU 20 OK 16 68 - 23 - 3.6/427=5, 3.0/7421=4...(6) HD3 ARG 16 + QD1 LEU 20 OK 15 60 - 25 - 3.5/7300=5, 2.9/7418=5...(7) HA2 GLY 58 - QD1 LEU 20 lone 8 100 - 8 - 1888/3.1=2, ~1894=1 HD2 PRO 11 - QD1 LEU 20 lone 5 92 - 6 - Peak 7421 from cnoeabs.peaks (2.10, 0.72, 26.09 ppm; 3.81 A): 4 out of 10 assignments used, quality = 0.88: HB ILE 38 + QD1 LEU 20 OK 77 97 - 79 - 3.8/7417=14, 4.4/7410=10...(35) HB3 GLU 75 + QD1 LEU 20 OK 23 90 - 25 - 3.0/7420=4, 4.1/427=4...(7) HB2 LEU 41 + QD1 LEU 20 OK 20 92 - 22 - 3.1/7440=5, 3.1/7440=2...(8) QE MET 27 + QD1 LEU 20 OK 15 100 - 15 - 7564/7418=2, 7425/2.1=1 HB3 GLU 13 - QD1 LEU 20 lone 10 97 - 10 - 1.8/422=1 HB2 MET 82 - QD1 LEU 20 lone 8 99 - 8 - HG3 GLU 13 - QD1 LEU 20 lone 6 71 - 8 - 7264/3.8=1 HB3 MET 82 - QD1 LEU 20 lone 5 68 - 7 - HB3 PRO 43 - QD1 LEU 20 lone 3 81 - 3 - HB2 MET 27 - QD1 LEU 20 lone 3 57 - 5 - Peak 7422 from cnoeabs.peaks (2.21, 0.72, 26.09 ppm; 4.96 A): 4 out of 8 assignments used, quality = 0.95: HB VAL 50 + QD1 LEU 20 OK 71 97 - 73 - 2.1/7442=13, 2.1/7441=11...(22) HB2 ARG 16 + QD1 LEU 20 OK 52 96 - 55 - 1.8/7300=11, 4.3/6115=7...(21) HB2 GLU 40 + QD1 LEU 20 OK 45 99 - 46 - 4.0/7960=12, 7956/2.1=11...(11) HG2 GLU 40 + QD1 LEU 20 OK 35 99 - 35 - 4.9/7960=10, ~7956=7...(8) HB VAL 78 - QD1 LEU 20 OK 18 89 - 20 - 2.1/7440=4, ~8858=4, 7426/2.1=1 HG2 GLU 49 - QD1 LEU 20 OK 12 95 - 12 - 4.0/7446=3, ~8129=2 HG2 GLN 71 - QD1 LEU 20 OK 11 81 - 14 - ~7865=3, 7426/2.1=1 HG2 GLU 72 - QD1 LEU 20 lone 8 100 - 8 - 3.9/7446=2 Peak 7423 from cnoeabs.peaks (1.92, 0.72, 26.09 ppm; 4.03 A): 7 out of 15 assignments used, quality = 0.81: HB3 ARG 36 + QD1 LEU 20 OK 40 100 - 40 - 3.0/7816=11, 3.9/7813=7...(14) QE MET 42 + QD1 LEU 20 OK 24 95 - 25 - 8022/2.1=5, 8006/7420=4...(7) HB ILE 33 + QD1 LEU 20 OK 22 83 - 27 - 7742/7439=6, 3.2/7440=5...(8) HB VAL 67 + QD1 LEU 20 OK 19 78 - 24 - 3.0/421=4, 2272/3.8=3...(9) HB2 GLU 56 + QD1 LEU 20 OK 16 100 - 16 - 3.0/421=2, 7424/2.1=1 HB3 LYS 80 + QD1 LEU 20 OK 13 78 - 16 - 3.0/7443=2, 3.0/423=2 HB VAL 81 + QD1 LEU 20 OK 11 97 - 11 - ~8899=1 HB VAL 69 - QD1 LEU 20 poor 9 83 - 10 - 2.1/7441=1, ~8609=1 QE MET 82 - QD1 LEU 20 lone 9 100 - 9 - 4.3/7421=1 HB2 ARG 25 - QD1 LEU 20 lone 7 100 - 7 - 4.0/7416=2 QE MET 59 - QD1 LEU 20 lone 6 93 - 7 - 8377/3.8=1 HB2 ARG 65 - QD1 LEU 20 poor 6 60 - 10 - 4.3/420=4 HB2 PRO 43 - QD1 LEU 20 lone 5 96 - 6 - HB2 MET 59 - QD1 LEU 20 lone 5 83 - 6 - 1906/3.8=1 HG3 PRO 11 - QD1 LEU 20 lone 4 68 - 6 - 2.3/7420=2 Peak 7424 from cnoeabs.peaks (1.91, 0.76, 24.99 ppm; 4.09 A): 7 out of 39 assignments used, quality = 0.89: QE MET 42 + HG3 LYS 51 OK 37 66 - 56 - 8022=12, 8022/1.8=12...(15) QE MET 42 + HG2 LYS 51 OK 37 66 - 56 - 8022/1.8=12, 8022=12...(15) HB3 ARG 36 + QD2 LEU 20 OK 29 97 - 31 - 7423/2.1=7, ~7816=6...(10) QE MET 42 + QD2 LEU 20 OK 24 100 - 24 - 8022=5, 7423/2.1=4...(8) HB ILE 33 + QD2 LEU 20 OK 23 96 - 24 - 7742/7438=5, 7423/2.1=4...(6) HB VAL 67 + QD2 LEU 20 OK 23 93 - 24 - 2272/3.8=4, 7423/2.1=3...(9) HB2 GLU 56 + QD2 LEU 20 OK 14 99 - 14 - 7423/2.1=3, 3.0/413=1, ~421=1 HB ILE 33 - HG2 LYS 51 poor 9 60 - 15 - 7735/3.0=2, 7735/3.0=2...(6) HB ILE 33 - HG3 LYS 51 poor 9 60 - 15 - 7735/3.0=2, 7735/3.0=2...(6) HB VAL 81 - QD2 LEU 20 poor 9 85 - 10 - 7423/2.1=2, ~8899=1 QE MET 82 - HG3 LYS 51 poor 9 63 - 14 - 2796/3.7=3, 2796/3.7=3 QE MET 82 - HG2 LYS 51 poor 9 63 - 14 - 2796/3.7=3, 2796/3.7=3 HB2 ARG 25 - QD2 LEU 20 lone 7 99 - 7 - 4.0/7415=1, 7423/2.1=1 QE MET 82 - QD2 LEU 20 lone 7 98 - 7 - 7423/2.1=2 HB VAL 69 - QD2 LEU 20 lone 6 63 - 10 - 7423/2.1=2, ~8609=1 HB2 PRO 43 - QD2 LEU 20 lone 6 100 - 6 - HB3 PRO 11 - QD2 LEU 20 lone 6 76 - 7 - 7250/4.7=2 HB2 MET 59 - QD2 LEU 20 lone 5 96 - 5 - 1906/3.8=1 HB3 ARG 36 - HG3 LYS 51 lone 5 61 - 8 - 4.6/7829=2 HB3 ARG 36 - HG2 LYS 51 lone 5 61 - 8 - 4.6/7829=2 QE MET 59 - QD2 LEU 20 lone 4 78 - 5 - 7423/2.1=1, 8377/3.8=1 HB VAL 81 - HG3 LYS 51 lone 3 50 - 7 - HB2 ARG 25 - HG3 LYS 51 lone 3 65 - 5 - 7546/558=1 HB VAL 81 - HG2 LYS 51 lone 3 50 - 7 - HB2 ARG 25 - HG2 LYS 51 lone 3 65 - 5 - 7546/558=1 HB2 GLU 56 - HG3 LYS 51 lone 3 64 - 5 - HB2 GLU 56 - HG2 LYS 51 lone 3 64 - 5 - HB2 PRO 43 - HG3 LYS 51 lone 3 66 - 4 - HB2 PRO 43 - HG2 LYS 51 lone 3 66 - 4 - HB VAL 67 - HG3 LYS 51 lone 2 57 - 3 - HB VAL 67 - HG2 LYS 51 lone 2 57 - 3 - HB3 PRO 11 - HG3 LYS 51 lone 2 43 - 4 - HB3 PRO 11 - HG2 LYS 51 lone 2 43 - 4 - HB2 MET 59 - HG3 LYS 51 lone 2 60 - 3 - HB2 MET 59 - HG2 LYS 51 lone 2 60 - 3 - QE MET 59 - HG3 LYS 51 lone 1 45 - 3 - QE MET 59 - HG2 LYS 51 lone 1 45 - 3 - HB VAL 69 - HG3 LYS 51 lone 1 35 - 3 - HB VAL 69 - HG2 LYS 51 lone 1 35 - 3 - Peak 7425 from cnoeabs.peaks (2.10, 0.76, 24.99 ppm; 4.43 A): 3 out of 30 assignments used, quality = 0.96: HB ILE 38 + QD2 LEU 20 OK 86 100 - 86 - 7421/2.1=20, 1297=10...(39) HB ILE 38 + HG2 LYS 51 OK 46 66 - 70 - 1297=7, 1297/1.8=7...(42) HB ILE 38 + HG3 LYS 51 OK 46 66 - 70 - 1297=7, 1297/1.8=7...(42) HB3 GLU 75 - QD2 LEU 20 OK 28 97 - 29 - 7421/2.1=6, ~7420=3...(9) HB2 LEU 41 - QD2 LEU 20 OK 26 97 - 27 - 7421/2.1=5, ~7440=4...(10) QE MET 27 - QD2 LEU 20 OK 18 99 - 18 - 7421/2.1=4, 7564/7414=2 HB2 LEU 41 - HG2 LYS 51 OK 12 62 - 20 - 7969/3.0=2, 7969/3.0=2...(8) HB2 LEU 41 - HG3 LYS 51 OK 12 62 - 20 - 7969/3.0=2, 7969/3.0=2...(8) HB3 GLU 13 - QD2 LEU 20 OK 11 92 - 12 - 7421/2.1=3 HB2 MET 82 - QD2 LEU 20 lone 9 96 - 9 - 7421/2.1=2 HB2 MET 82 - HG3 LYS 51 poor 9 60 - 14 - 2763/3.7=3, 2763/3.7=3 HB2 MET 82 - HG2 LYS 51 poor 9 60 - 14 - 2763/3.7=3, 2763/3.7=3 QE MET 27 - HG3 LYS 51 poor 7 65 - 11 - 7560/8274=1, 7566/8298=1...(4) QE MET 27 - HG2 LYS 51 poor 7 65 - 11 - 7560/8274=1, 7566/8298=1...(4) HB3 MET 82 - QD2 LEU 20 lone 7 81 - 8 - ~7421=1, 7421/2.1=1 HB3 MET 82 - HG2 LYS 51 poor 7 47 - 14 - 2772/3.7=3, 2772/3.7=3 HB3 MET 82 - HG3 LYS 51 poor 7 47 - 14 - 2772/3.7=3, 2772/3.7=3 HG3 GLU 13 - QD2 LEU 20 lone 6 57 - 10 - 7264/3.8=1, 7421/2.1=1, ~7421=1 HB3 GLU 75 - HG3 LYS 51 lone 5 61 - 9 - HB3 GLU 75 - HG2 LYS 51 lone 5 61 - 9 - HB2 MET 27 - QD2 LEU 20 lone 4 71 - 6 - HB3 PRO 43 - QD2 LEU 20 lone 3 68 - 5 - HB3 GLU 13 - HG3 LYS 51 lone 2 56 - 4 - HB3 GLU 13 - HG2 LYS 51 lone 2 56 - 4 - HB2 MET 27 - HG3 LYS 51 lone 1 40 - 3 - HB2 MET 27 - HG2 LYS 51 lone 1 40 - 3 - HB3 PRO 43 - HG3 LYS 51 lone 1 38 - 3 - HB3 PRO 43 - HG2 LYS 51 lone 1 38 - 3 - HG3 GLU 13 - HG3 LYS 51 lone 1 31 - 2 - HG3 GLU 13 - HG2 LYS 51 lone 1 31 - 2 - Peak 7426 from cnoeabs.peaks (2.22, 0.76, 24.99 ppm; 5.00 A): 4 out of 24 assignments used, quality = 0.96: HB VAL 50 + QD2 LEU 20 OK 75 99 - 75 - 7422/2.1=11, ~8164=9...(20) HB2 ARG 16 + QD2 LEU 20 OK 50 99 - 51 - ~7300=9, 7422/2.1=8...(18) HB VAL 50 + HG3 LYS 51 OK 42 65 - 64 - 1637/5.0=17, 2.1/8176=7...(19) HB VAL 50 + HG2 LYS 51 OK 42 65 - 64 - 1637/5.0=17, 2.1/8176=7...(19) HB2 GLU 40 - QD2 LEU 20 OK 40 96 - 43 - 7956/2.1=11, 7422/2.1=7...(11) HG2 GLU 40 - QD2 LEU 20 OK 30 96 - 31 - ~7956=7, 1.8/7427=6...(7) HB VAL 78 - HG3 LYS 51 OK 22 59 - 37 - 2.1/8858=8, ~8858=6...(13) HB VAL 78 - HG2 LYS 51 OK 22 59 - 37 - 2.1/8858=8, ~8858=6...(13) HB VAL 78 - QD2 LEU 20 OK 18 95 - 20 - 2.1/8858=5, ~7440=3...(4) HG2 GLN 71 - HG3 LYS 51 OK 16 53 - 31 - ~8710=6, 6646/5.0=3...(13) HG2 GLN 71 - HG2 LYS 51 OK 16 53 - 31 - ~8710=6, 6646/5.0=3...(13) HB2 ARG 16 - HG2 LYS 51 OK 13 64 - 20 - 6646/5.0=5, ~7300=2...(5) HB2 ARG 16 - HG3 LYS 51 OK 12 64 - 20 - 6646/5.0=5, 8175=1...(6) HG2 GLN 71 - QD2 LEU 20 OK 12 89 - 14 - ~7865=3, 7422/2.1=2...(4) HG2 GLU 49 - QD2 LEU 20 lone 9 89 - 10 - ~8129=2, 7422/2.1=2, 5.2/7412=2 HB2 GLU 40 - HG3 LYS 51 poor 7 60 - 12 - 4.6/7963=2, 7956/3.0=2 HB2 GLU 40 - HG2 LYS 51 poor 7 60 - 12 - 4.6/7963=2, 7956/3.0=2 HG2 GLU 40 - HG2 LYS 51 poor 6 60 - 11 - 4.9/7963=2, 1.8/7427=1...(4) HG2 GLU 40 - HG3 LYS 51 poor 6 60 - 11 - 4.9/7963=2, 1.8/7427=1...(4) HG2 GLU 72 - QD2 LEU 20 lone 5 100 - 5 - 7422/2.1=1 HG2 GLU 49 - HG3 LYS 51 lone 3 53 - 7 - 6646/5.0=2 HG2 GLU 49 - HG2 LYS 51 lone 3 53 - 6 - 6646/5.0=2 HG2 GLU 72 - HG3 LYS 51 lone 2 66 - 4 - HG2 GLU 72 - HG2 LYS 51 lone 2 66 - 4 - Peak 7427 from cnoeabs.peaks (2.44, 0.76, 24.99 ppm; 3.99 A): 7 out of 9 assignments used, quality = 0.72: HG CYS 54 + HG3 LYS 51 OK 19 67 - 29 - 8183/4.0=8, 3.4/8271=4...(8) HG CYS 54 + HG2 LYS 51 OK 19 67 - 29 - 8183/4.0=8, 3.4/8271=4...(8) HB VAL 53 + QD2 LEU 20 OK 19 60 - 31 - 2.1/8233=7, 2.1/8973=6...(7) HG3 GLU 40 + QD2 LEU 20 OK 15 92 - 17 - ~7956=4, ~7422=3...(7) HB VAL 53 + HG2 LYS 51 OK 15 33 - 47 - 2.1/8233=9, 8183/4.0=6...(15) HB VAL 53 + HG3 LYS 51 OK 15 33 - 47 - 2.1/8233=9, 8183/4.0=6...(15) HG CYS 54 + QD2 LEU 20 OK 12 100 - 12 - 3.4/8271=3, 3.4/8274=3...(4) HG3 GLU 40 - HG3 LYS 51 lone 3 56 - 6 - 4.9/7963=1 HG3 GLU 40 - HG2 LYS 51 lone 3 56 - 6 - 4.9/7963=1 Peak 7428 from cnoeabs.peaks (3.73, 0.76, 24.99 ppm; 5.00 A): 3 out of 27 assignments used, quality = 0.96: HA ILE 19 + QD2 LEU 20 OK 75 99 - 76 - 3.6/6169=12, 7372/4.7=8...(26) HA LEU 35 + QD2 LEU 20 OK 65 76 - 86 - 3.8/7438=29, ~7780=16...(23) HA ARG 36 + QD2 LEU 20 OK 51 92 - 56 - 7816/2.1=14, ~7813=9...(17) HA ILE 19 - HG3 LYS 51 OK 42 64 - 66 - ~7403=8, 332/5.0=7...(26) HA ILE 19 - HG2 LYS 51 OK 42 64 - 65 - ~7403=8, 332/5.0=7...(25) HA ALA 39 - QD2 LEU 20 OK 39 63 - 62 - ~7410=15, ~7443=11...(12) HA GLU 75 - QD2 LEU 20 OK 38 100 - 38 - 2487/4.7=6, 6159/4.7=4...(12) HA VAL 81 - QD2 LEU 20 OK 22 100 - 22 - 6159/4.7=3, 7372/4.7=2...(6) HA GLU 75 - HG3 LYS 51 OK 12 66 - 18 - 8779/1329=2, 8785/8858=2...(5) HA GLU 75 - HG2 LYS 51 OK 12 66 - 18 - 8779/1329=2, 8785/8858=2...(5) HA ARG 36 - HG3 LYS 51 poor 10 56 - 17 - 3.6/7829=3 HA ARG 36 - HG2 LYS 51 poor 9 56 - 17 - 3.6/7829=3 HA VAL 81 - HG3 LYS 51 poor 9 66 - 13 - 332/5.0=1 HD2 PRO 11 - QD2 LEU 20 lone 9 92 - 9 - HA VAL 81 - HG2 LYS 51 poor 9 66 - 13 - 332/5.0=1 HA LEU 35 - HG3 LYS 51 poor 8 43 - 19 - 3.8/7438=5, 1073/6496=1...(4) HA LEU 35 - HG2 LYS 51 poor 8 43 - 19 - 3.8/7438=5, 1073/6496=1...(4) HA ALA 57 - QD2 LEU 20 poor 8 63 - 13 - ~8338=2, 4.8/413=1 HA ALA 39 - HG2 LYS 51 poor 7 35 - 20 - 2.9/6510=4, ~6510=3...(8) HA ALA 39 - HG3 LYS 51 poor 7 35 - 20 - 2.9/6510=4, ~6510=3...(9) HA2 GLY 58 - QD2 LEU 20 lone 5 60 - 9 - ~1894=2, 1888/3.1=1...(4) HD2 PRO 11 - HG3 LYS 51 lone 4 56 - 7 - HD2 PRO 11 - HG2 LYS 51 lone 4 56 - 7 - HA ALA 57 - HG3 LYS 51 lone 2 35 - 6 - HA ALA 57 - HG2 LYS 51 lone 2 35 - 6 - HA2 GLY 58 - HG3 LYS 51 lone 1 33 - 3 - HA2 GLY 58 - HG2 LYS 51 lone 1 33 - 3 - Peak 7429 from cnoeabs.peaks (1.00, 3.89, 57.83 ppm; 3.53 A): 5 out of 6 assignments used, quality = 0.94: QG2 ILE 19 + HA LEU 20 OK 63 100 - 63 - 6161/3.0=10, ~342=7...(23) HG13 ILE 38 + HA LEU 20 OK 53 99 - 53 - 7441/3.8=6, 3.1/380=5...(21) QG1 VAL 50 + HA LEU 20 OK 40 100 - 40 - 8143/3.0=7, 8164/3.7=6...(11) HG13 ILE 22 + HA LEU 20 OK 28 96 - 29 - 6161/3.0=4, 2.1/380=4...(11) QD1 LEU 29 + HA LEU 20 OK 21 100 - 20 - 7441/3.8=3, 7430/3.0=2...(10) QG2 VAL 69 - HA LEU 20 lone 7 78 - 9 - 8609/3.0=1 Peak 7430 from cnoeabs.peaks (1.00, 2.00, 42.36 ppm; 4.69 A): 4 out of 6 assignments used, quality = 1.00: HG13 ILE 38 + HB2 LEU 20 OK 88 99 - 88 - ~7434=12, 7441/3.1=12...(39) QG2 ILE 19 + HB2 LEU 20 OK 81 100 - 81 - 4.1/387=17, 7383/3.0=13...(32) QG1 VAL 50 + HB2 LEU 20 OK 75 100 - 75 - 2.1/8156=13, 8164/3.0=11...(22) HG13 ILE 22 + HB2 LEU 20 OK 47 96 - 49 - 7429/3.0=6, 7435/1.8=5...(17) QD1 LEU 29 - HB2 LEU 20 OK 43 100 - 43 - 7441/3.1=5, 7435/1.8=5...(18) QG2 VAL 69 - HB2 LEU 20 OK 13 78 - 16 - 8609/1.8=2, ~8607=2...(7) Peak 7431 from cnoeabs.peaks (0.59, 2.00, 42.36 ppm; 5.14 A): 3 out of 3 assignments used, quality = 1.00: QD1 LEU 35 + HB2 LEU 20 OK 98 100 - 98 - 2.1/7432=39, ~7436=35...(33) QD1 ILE 38 + HB2 LEU 20 OK 77 85 - 90 - 7434/1.8=17...(41) QG1 VAL 67 + HB2 LEU 20 OK 46 100 - 46 - 7434/1.8=8, 2278/3.0=7...(15) Peak 7432 from cnoeabs.peaks (0.07, 2.00, 42.36 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.98: QD2 LEU 35 + HB2 LEU 20 OK 98 100 - 98 - 7436/1.8=43, 7439/3.1=39...(30) Peak 7433 from cnoeabs.peaks (0.07, 3.89, 57.83 ppm; 6.04 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 35 + HA LEU 20 OK 97 100 - 97 - 7436/3.0=43, 7432/3.0=43...(22) Peak 7434 from cnoeabs.peaks (0.58, 1.37, 42.36 ppm; 4.48 A): 2 out of 3 assignments used, quality = 0.98: QD1 LEU 35 + HB3 LEU 20 OK 88 93 - 94 - 2.1/7436=38, ~7432=23...(31) QD1 ILE 38 + HB3 LEU 20 OK 84 99 - 85 - 7912/7436=12...(40) QG1 VAL 67 - HB3 LEU 20 OK 38 98 - 39 - 2278/3.0=6, 7431/1.8=6...(15) Peak 7435 from cnoeabs.peaks (1.00, 1.37, 42.36 ppm; 4.97 A): 5 out of 6 assignments used, quality = 1.00: HG13 ILE 38 + HB3 LEU 20 OK 91 99 - 92 - 2.1/7434=17...(42) QG2 ILE 19 + HB3 LEU 20 OK 85 100 - 86 - 4.1/6167=21, 7383/3.0=14...(36) QG1 VAL 50 + HB3 LEU 20 OK 78 99 - 79 - 8164/3.0=12, 8143/4.0=11...(21) HG13 ILE 22 + HB3 LEU 20 OK 51 97 - 52 - 7429/3.0=6, 7430/1.8=6...(19) QD1 LEU 29 + HB3 LEU 20 OK 48 100 - 47 - 7430/1.8=5, 7441/3.1=5...(18) QG2 VAL 69 - HB3 LEU 20 OK 16 73 - 21 - 3.2/8607=3, 7430/1.8=2...(8) Peak 7436 from cnoeabs.peaks (0.06, 1.37, 42.36 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.90: QD2 LEU 35 + HB3 LEU 20 OK 90 96 - 94 - 7439/3.1=35, 7432/1.8=28...(30) Peak 7438 from cnoeabs.peaks (0.06, 0.76, 24.99 ppm; 3.79 A): 3 out of 3 assignments used, quality = 0.92: QD2 LEU 35 + QD2 LEU 20 OK 89 99 - 90 - 7439/2.1=33, 7436/3.1=23...(33) QD2 LEU 35 + HG3 LYS 51 OK 14 64 - 22 - 7782=2, 7782/1.8=2...(8) QD2 LEU 35 + HG2 LYS 51 OK 14 64 - 22 - 7782/1.8=2, 7782=2...(8) Peak 7439 from cnoeabs.peaks (0.06, 0.72, 26.09 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.90: QD2 LEU 35 + QD1 LEU 20 OK 90 96 - 94 - 7438/2.1=28, 7436/3.1=24...(34) Peak 7440 from cnoeabs.peaks (0.90, 0.72, 26.09 ppm; 3.56 A): 5 out of 6 assignments used, quality = 0.79: QD1 ILE 19 + QD1 LEU 20 OK 55 98 - 56 - 2.1/7442=6, 3.2/7441=6...(23) QD1 ILE 33 + QD1 LEU 20 OK 23 97 - 23 - 7746/7439=7, 3.2/7423=2...(5) QD1 LEU 41 + QD1 LEU 20 OK 21 100 - 21 - 7986/3.1=3, 3.1/7421=3...(7) QD1 LEU 62 + QD1 LEU 20 OK 14 97 - 14 - 8482/3.1=2, 2033/2.1=1 QG1 VAL 78 + QD1 LEU 20 OK 12 97 - 12 - ~8858=2, 2.1/7422=1 QD2 LEU 41 - QD1 LEU 20 poor 10 63 - 16 - 3.1/7421=3, ~7986=2...(4) Peak 7441 from cnoeabs.peaks (1.00, 0.72, 26.09 ppm; 3.40 A): 3 out of 6 assignments used, quality = 0.95: HG13 ILE 38 + QD1 LEU 20 OK 71 98 - 73 - 3.0/7421=11, 4.6/7417=9...(35) QG2 ILE 19 + QD1 LEU 20 OK 62 100 - 62 - 4.1/6170=11, 3.2/7440=10...(24) QG1 VAL 50 + QD1 LEU 20 OK 57 99 - 58 - 8164/2.1=8, 2.1/7442=8...(22) QD1 LEU 29 - QD1 LEU 20 OK 30 100 - 30 - 8983/7439=2, 3.1/8970=2...(13) HG13 ILE 22 - QD1 LEU 20 OK 30 98 - 31 - 574/2.1=4, 2.1/425=3...(14) QG2 VAL 69 - QD1 LEU 20 poor 9 71 - 12 - 2.1/7423=1, 8609/3.1=1 Peak 7442 from cnoeabs.peaks (1.08, 0.72, 26.09 ppm; 3.75 A): 4 out of 4 assignments used, quality = 0.96: HB2 LEU 35 + QD1 LEU 20 OK 75 85 - 88 - 3.1/7439=26, 7779=21...(30) QG2 VAL 50 + QD1 LEU 20 OK 54 95 - 57 - 2.1/7441=8, 8156/3.1=7...(19) HG13 ILE 19 + QD1 LEU 20 OK 42 71 - 60 - 2.1/7440=15, 3.1/7441=7...(28) QG1 VAL 53 + QD1 LEU 20 OK 33 96 - 35 - 2.1/8972=8, 8233/2.1=6...(7) Peak 7443 from cnoeabs.peaks (1.43, 0.72, 26.09 ppm; 3.32 A): 6 out of 8 assignments used, quality = 0.95: HG LEU 35 + QD1 LEU 20 OK 78 98 - 80 - 2.1/7439=25, 3.0/7780=13...(29) QB ALA 39 + QD1 LEU 20 OK 59 96 - 62 - 2.1/7420=14, 2.9/7410=11...(19) HB3 ARG 16 + QD1 LEU 20 OK 21 68 - 31 - 3.0/7446=4, 4.3/6115=3...(10) HG3 LYS 80 + QD1 LEU 20 OK 10 76 - 13 - 1.8/423=2, 3.0/7423=1 HG2 LYS 84 + QD1 LEU 20 OK 10 100 - 10 - 4.9/420=1 HG3 LYS 84 + QD1 LEU 20 OK 10 100 - 10 - 4.9/420=1 HG3 LYS 26 - QD1 LEU 20 lone 3 78 - 4 - HG2 LYS 26 - QD1 LEU 20 lone 3 78 - 4 - Peak 7444 from cnoeabs.peaks (0.99, 0.76, 24.99 ppm; 3.02 A): 5 out of 21 assignments used, quality = 0.95: HG13 ILE 38 + QD2 LEU 20 OK 61 100 - 61 - 7441/2.1=7, 2.1/1329=6...(30) QG2 ILE 19 + QD2 LEU 20 OK 47 97 - 48 - 7441/2.1=6, 7429/3.8=4...(19) QG1 VAL 50 + QD2 LEU 20 OK 47 100 - 47 - 8177=6, 8164/2.1=6...(18) HG13 ILE 38 + HG2 LYS 51 OK 31 66 - 46 - 2.1/1329=4, 1321=4...(22) HG13 ILE 38 + HG3 LYS 51 OK 31 66 - 46 - 2.1/1329=4, 1321=4...(22) QG2 ILE 19 - HG2 LYS 51 OK 30 62 - 48 - 7385/4.0=10, 7403/3.0=6...(16) QG2 ILE 19 - HG3 LYS 51 OK 30 62 - 49 - 7385/4.0=10, 7403/3.0=6...(16) QG1 VAL 50 - HG3 LYS 51 OK 24 66 - 36 - 8177=5, 8177/1.8=4...(12) QG1 VAL 50 - HG2 LYS 51 OK 24 66 - 36 - 8177=5, 8177/1.8=4...(12) HG13 ILE 22 - QD2 LEU 20 OK 23 81 - 29 - 574=4, 7441/2.1=3...(13) QD1 LEU 29 - QD2 LEU 20 OK 21 97 - 21 - 7441/2.1=3, 897/2.1=2...(7) HG13 ILE 22 - HG2 LYS 51 OK 19 47 - 42 - 574=5, 574/1.8=4...(19) HG13 ILE 22 - HG3 LYS 51 OK 19 47 - 42 - 574=5, 574/1.8=4...(19) QG2 VAL 69 - QD2 LEU 20 lone 8 95 - 9 - 8609/3.1=1 QG1 VAL 81 - QD2 LEU 20 lone 5 68 - 7 - QD1 LEU 29 - HG3 LYS 51 lone 4 62 - 6 - QD1 LEU 29 - HG2 LYS 51 lone 4 62 - 6 - QG2 VAL 69 - HG3 LYS 51 lone 2 59 - 4 - QG2 VAL 69 - HG2 LYS 51 lone 2 59 - 4 - QG1 VAL 81 - HG3 LYS 51 lone 2 38 - 5 - QG1 VAL 81 - HG2 LYS 51 lone 2 38 - 5 - Peak 7445 from cnoeabs.peaks (1.09, 0.76, 24.99 ppm; 3.46 A): 5 out of 12 assignments used, quality = 0.89: HG13 ILE 19 + QD2 LEU 20 OK 46 93 - 50 - ~7440=7, 7442/2.1=6...(25) QG1 VAL 53 + QD2 LEU 20 OK 35 100 - 35 - 8233=8, 2.1/8973=5...(8) QG2 VAL 50 + QD2 LEU 20 OK 35 73 - 48 - 7442/2.1=7, 2.1/8177=6...(18) QG1 VAL 53 + HG2 LYS 51 OK 31 67 - 46 - 8233=10, 8233/1.8=8...(15) QG1 VAL 53 + HG3 LYS 51 OK 31 67 - 46 - 8233=10, 8233/1.8=8...(15) HG13 ILE 19 - HG3 LYS 51 OK 17 57 - 29 - 3.1/7396=4, ~7403=3...(13) HG13 ILE 19 - HG2 LYS 51 OK 17 57 - 29 - 3.1/7396=4, ~7403=3...(12) QG2 VAL 50 - HG3 LYS 51 OK 16 42 - 38 - 6647/5.0=6, 2.1/8177=4...(16) QG2 VAL 50 - HG2 LYS 51 OK 16 42 - 38 - 6647/5.0=6, 2.1/8177=4...(16) HG12 ILE 33 - QD2 LEU 20 OK 14 81 - 18 - ~7440=3, 6163/4.7=3...(6) HG12 ILE 33 - HG3 LYS 51 lone 4 47 - 9 - HG12 ILE 33 - HG2 LYS 51 lone 4 47 - 9 - Peak 7446 from cnoeabs.peaks (3.95, 0.72, 26.09 ppm; 3.58 A): 4 out of 6 assignments used, quality = 0.94: HA LEU 17 + QD1 LEU 20 OK 66 100 - 66 - 3.0/8972=12, 256=8...(23) HA LYS 37 + QD1 LEU 20 OK 60 99 - 61 - 3.6/7417=13, 1185/3.1=6...(20) HA ARG 16 + QD1 LEU 20 OK 36 93 - 39 - 3.6/6115=5, 3.0/7300=4...(13) HA CYS 54 + QD1 LEU 20 OK 26 97 - 27 - 386/3.1=3, 8266/2.1=3...(11) HA GLU 49 - QD1 LEU 20 OK 21 98 - 21 - 8122/3.1=4, 1593/4.7=3...(4) HA GLU 72 - QD1 LEU 20 OK 13 100 - 12 - 6154/4.7=1, 386/3.1=1, 395/3.1=1 Peak 7447 from cnoeabs.peaks (3.75, 1.62, 26.34 ppm; 5.73 A): 6 out of 18 assignments used, quality = 1.00: HA LEU 35 + HG LEU 20 OK 86 99 - 87 - 7778/2.1=21, ~7780=20...(22) HA ILE 19 + HG LEU 20 OK 79 99 - 80 - 3.6/404=14, ~7441=9...(27) HA LEU 35 + HG12 ILE 38 OK 70 81 - 86 - 1073/4.6=37, 1074/3.0=25...(14) HA ILE 19 + HG12 ILE 38 OK 62 81 - 77 - 7892/1.8=11, 7905/2.1=10...(23) HA ARG 36 + HG LEU 20 OK 56 100 - 57 - 7816/2.1=15, ~7813=11...(15) HA GLU 75 + HG12 ILE 38 OK 56 65 - 86 - ~7871=29, 8779/2.1=29...(18) HA ARG 36 - HG12 ILE 38 OK 44 84 - 52 - 6481/4.6=10, ~6448=7...(14) HA GLU 75 - HG LEU 20 OK 31 85 - 37 - 3.6/411=6, 6159/5.3=5...(12) HA VAL 81 - HG12 ILE 38 OK 26 77 - 34 - 7889/3.1=5, 6483/4.6=4...(10) HA VAL 81 - HG LEU 20 OK 20 96 - 21 - 6159/5.3=3, ~7423=2...(4) HA ALA 57 - HG12 ILE 38 OK 19 75 - 25 - 7892/1.8=4, 6481/4.6=4...(6) HA LEU 35 - HG3 LYS 21 OK 15 33 - 45 - 3.8/7913=6, ~471=6...(16) HA ILE 19 - HG3 LYS 21 OK 15 33 - 45 - 7372/4.7=11, 4.6/7362=5...(18) HA ALA 57 - HG LEU 20 OK 14 95 - 15 - ~8338=3, 4.8/405=1, 6159/5.3=1 HA GLU 75 - HG3 LYS 21 poor 7 25 - 29 - 2487/4.7=6, 8785/1.8=4...(9) HA ARG 36 - HG3 LYS 21 poor 6 35 - 18 - 3.6/6474=3, 6177/4.7=2...(5) HA VAL 81 - HG3 LYS 21 poor 3 31 - 11 - 7372/4.7=3 HA ALA 57 - HG3 LYS 21 lone 2 30 - 7 - 8330/3.6=1 Peak 7448 from cnoeabs.peaks (4.01, 1.62, 26.34 ppm; 4.99 A): 5 out of 30 assignments used, quality = 0.89: HA PHE 74 + HG12 ILE 38 OK 67 75 - 89 - ~7904=19, 7650/2.1=17...(18) HA ALA 61 + HG LEU 20 OK 30 100 - 30 - ~7418=3, 8444=3...(12) HA ALA 61 + HG12 ILE 38 OK 24 84 - 29 - 8445/1.8=4, 8444=3...(11) HA THR 30 + HG12 ILE 38 OK 23 67 - 34 - 7650/2.1=9, ~6358=6...(9) HA2 GLY 32 + HG LEU 20 OK 19 99 - 19 - ~427=4, 3.0/411=4...(5) HA PHE 74 - HG LEU 20 OK 16 95 - 17 - ~8752=3, 7649/2.1=3...(5) HA ALA 48 - HG LEU 20 OK 15 71 - 21 - 2.1/8111=3, ~423=3...(8) HA ILE 33 - HG LEU 20 OK 14 87 - 17 - ~7418=3, ~7423=3...(6) HA ILE 33 - HG12 ILE 38 OK 13 67 - 20 - ~7741=3, ~7885=3...(7) HD3 PRO 11 - HG12 ILE 38 OK 13 72 - 18 - 7915/3.1=2, ~8702=2...(9) HA2 GLY 32 - HG3 LYS 21 OK 12 33 - 38 - ~466=6, ~455=5, ~443=5...(13) HA3 GLY 44 - HG12 ILE 38 poor 9 83 - 11 - ~1319=1, ~1327=1...(6) HA PHE 74 - HG3 LYS 21 poor 9 30 - 30 - ~475=6, 2455/3.6=6...(12) HA ARG 63 - HG LEU 20 lone 8 96 - 9 - 2.9/6846=1 HA THR 30 - HG LEU 20 lone 8 87 - 9 - 7649/2.1=1 HA ALA 79 - HG12 ILE 38 poor 8 67 - 12 - 7915/3.1=2, 7907/2.1=1 HA ALA 48 - HG12 ILE 38 poor 7 53 - 13 - 7915/3.1=2, 2.1/8111=2...(5) HD3 PRO 11 - HG LEU 20 lone 7 92 - 7 - ~7420=2 HA ARG 63 - HG3 LYS 21 poor 7 31 - 21 - 2041/2.9=3, ~468=2...(11) HA2 GLY 32 - HG12 ILE 38 lone 6 81 - 8 - 3.0/411=1, 7915/3.1=1 HA ALA 79 - HG LEU 20 lone 6 87 - 7 - HA ARG 63 - HG12 ILE 38 lone 6 77 - 8 - 2.9/6846=1 HA ALA 61 - HG3 LYS 21 poor 4 35 - 12 - 8444/3.0=2, 8444/3.0=2 HA3 GLY 44 - HG3 LYS 21 lone 4 34 - 10 - 988/4.7=1, 1537/4.0=1...(6) HA3 GLY 44 - HG LEU 20 lone 3 100 - 3 - HA THR 30 - HG3 LYS 21 poor 3 26 - 12 - 3.0/6356=2, 7659/2.9=2...(5) HD3 PRO 11 - HG3 LYS 21 lone 3 28 - 9 - 28/2.9=1, 7055/4.7=1 HA ILE 33 - HG3 LYS 21 lone 2 26 - 8 - ~7751=1, 3.2/7738=1, 7055/4.7=1 HA ALA 79 - HG3 LYS 21 lone 1 26 - 5 - HA ALA 48 - HG3 LYS 21 lone 1 20 - 5 - Peak 7450 from cnoeabs.peaks (4.35, 1.25, 26.00 ppm; 5.41 A): 4 out of 7 assignments used, quality = 0.96: HA ASP 18 + HG2 LYS 21 OK 72 100 - 73 - 309/4.7=20, 311/2.9=15...(22) HB2 SER 24 + HG2 LYS 21 OK 55 99 - 56 - 615/4.0=14, 442/2.9=11...(13) HA VAL 69 + HG2 LYS 21 OK 45 95 - 47 - 8606=10, 442/2.9=6...(13) HA LYS 84 + HG2 LYS 21 OK 42 99 - 42 - 454/2.9=6, 442/2.9=6...(15) HA GLU 64 - HG2 LYS 21 OK 27 81 - 33 - ~8496=4, 442/2.9=4...(15) HB3 SER 46 - HG2 LYS 21 OK 18 97 - 18 - 454/2.9=3, 442/2.9=2...(9) HA MET 27 - HG2 LYS 21 OK 12 78 - 15 - 454/2.9=2, 442/2.9=2...(6) Peak 7451 from cnoeabs.peaks (4.35, 1.59, 26.00 ppm; 5.46 A): 4 out of 21 assignments used, quality = 0.96: HA ASP 18 + HG3 LYS 21 OK 73 100 - 74 - 309/4.7=21, 311/2.9=16...(20) HB2 SER 24 + HG3 LYS 21 OK 55 99 - 56 - 615/4.0=14, 442/2.9=11...(12) HB2 SER 24 + HG12 ILE 38 OK 45 61 - 73 - 7527/2.1=38, ~7529=15...(8) HA LYS 84 + HG3 LYS 21 OK 43 99 - 43 - 7450/1.8=6, 454/2.9=6...(13) HA VAL 69 - HG3 LYS 21 OK 40 95 - 43 - 8606/1.8=10, 442/2.9=6...(10) HA GLU 64 - HG3 LYS 21 OK 28 81 - 35 - 3.0/8496=5, 7450/1.8=4...(15) HB3 SER 46 - HG3 LYS 21 OK 19 97 - 19 - 7450/1.8=3, 454/2.9=3...(9) HA MET 27 - HG12 ILE 38 OK 18 43 - 43 - ~7579=7, ~7578=6...(13) HA ASP 18 - HG LEU 20 OK 18 34 - 53 - 7364/2.1=11, 7352/5.3=10...(17) HA ASP 18 - HG12 ILE 38 OK 13 63 - 21 - 3.6/7371=2, 309/477=2...(7) HA MET 27 - HG3 LYS 21 OK 12 78 - 15 - 454/2.9=2, 7450/1.8=2...(6) HA VAL 69 - HG12 ILE 38 OK 12 56 - 21 - ~8608=3, ~6943=2...(8) HA LYS 84 - HG LEU 20 poor 6 34 - 18 - ~420=3, 6157/5.3=3...(5) HA VAL 69 - HG LEU 20 poor 6 30 - 18 - 8607/3.0=3, 6157/5.3=2...(5) HA LYS 84 - HG12 ILE 38 lone 4 62 - 7 - HB2 SER 24 - HG LEU 20 poor 4 33 - 12 - 6157/5.3=2, 7527/1330=1 HA GLU 64 - HG12 ILE 38 lone 3 44 - 7 - HB3 SER 46 - HG LEU 20 lone 3 32 - 10 - 1560/3.7=2, 6157/5.3=1, ~397=1 HA GLU 64 - HG LEU 20 lone 2 23 - 10 - 6157/5.3=3 HB3 SER 46 - HG12 ILE 38 lone 2 59 - 4 - HA MET 27 - HG LEU 20 lone 2 22 - 7 - 6157/5.3=1 Peak 7452 from cnoeabs.peaks (4.35, 1.63, 29.40 ppm; 3.91 A): 6 out of 14 assignments used, quality = 0.92: HA ASP 18 + HD3 LYS 21 OK 50 100 - 51 - 7362=9, 311/3.6=8...(15) HA ASP 18 + HD2 LYS 21 OK 50 100 - 51 - 7362=9, 311/3.6=8...(15) HB2 SER 24 + HD3 LYS 21 OK 28 99 - 29 - 442/3.6=6, 615/5.1=6...(9) HB2 SER 24 + HD2 LYS 21 OK 28 99 - 29 - 442/3.6=6, 615/5.1=6...(9) HA VAL 69 + HD3 LYS 21 OK 23 95 - 25 - 8606/3.0=6, 442/3.6=3...(10) HA VAL 69 + HD2 LYS 21 OK 23 95 - 25 - 8606/3.0=6, 442/3.6=3...(10) HA LYS 84 - HD3 LYS 21 OK 22 99 - 22 - 454/3.6=3, 442/3.6=3...(7) HA LYS 84 - HD2 LYS 21 OK 22 99 - 22 - 454/3.6=3, 442/3.6=3...(7) HA GLU 64 - HD3 LYS 21 OK 13 81 - 16 - 442/3.6=2, 454/3.6=2...(7) HA GLU 64 - HD2 LYS 21 OK 13 81 - 16 - 442/3.6=2, 454/3.6=2...(7) HB3 SER 46 - HD2 LYS 21 lone 8 97 - 8 - 454/3.6=1, 442/3.6=1, 7450/3.0=1 HB3 SER 46 - HD3 LYS 21 lone 8 97 - 8 - 454/3.6=1, 442/3.6=1, 7450/3.0=1 HA MET 27 - HD2 LYS 21 lone 6 78 - 7 - HA MET 27 - HD3 LYS 21 lone 6 78 - 7 - Peak 7453 from cnoeabs.peaks (4.35, 2.91, 41.52 ppm; 6.50 A): 4 out of 28 assignments used, quality = 0.96: HA ASP 18 + HE2 LYS 21 OK 70 100 - 71 - 309/7.4=17, 311/4.8=15...(14) HB2 SER 24 + HE2 LYS 21 OK 56 99 - 57 - 615/6.3=12, 442/4.8=11...(11) HA VAL 69 + HE2 LYS 21 OK 49 95 - 51 - 8606/3.6=10, 7454/1.8=7...(15) HA LYS 84 + HE2 LYS 21 OK 44 99 - 45 - 7450/3.6=7, 7454/1.8=6...(11) HA VAL 69 - HE3 LYS 80 OK 44 70 - 63 - 8607/3.8=13, 2312/5.2=8...(22) HA VAL 69 - HE2 LYS 80 OK 43 69 - 62 - 8607/3.8=13, 2312/5.2=8...(22) HA GLU 64 - HE2 LYS 21 OK 24 81 - 30 - 7450/3.6=4, 442/4.8=4...(11) HA ASP 18 - HE3 LYS 37 OK 23 68 - 33 - 307/1.8=5, ~6133=4...(12) HB3 SER 46 - HE2 LYS 21 OK 21 97 - 21 - 7454/1.8=3, 7450/3.6=3...(9) HA MET 27 - HE2 LYS 21 OK 14 78 - 17 - 7454/1.8=2, 7450/3.6=2...(7) HA LYS 84 - HE3 LYS 80 OK 14 77 - 18 - 4.0/2678=4, 4.0/2678=4...(5) HA LYS 84 - HE2 LYS 80 OK 13 76 - 18 - 4.0/2677=3, 4.0/2677=3...(5) HA VAL 69 - HE3 LYS 37 OK 11 60 - 19 - 8606/3.9=3, 8607/3.9=2...(6) HA MET 27 - HE2 LYS 80 poor 9 54 - 16 - ~6297=3, 2317/5.2=2...(4) HA MET 27 - HE3 LYS 80 poor 8 55 - 15 - ~6297=3, 2317/5.2=2...(4) HA LYS 84 - HE3 LYS 37 poor 8 67 - 12 - HA GLU 64 - HE2 LYS 80 poor 8 56 - 14 - ~6867=4, ~8496=3, 2317/5.2=1 HA GLU 64 - HE3 LYS 80 poor 8 57 - 14 - ~6867=4, ~8496=3, 2317/5.2=1 HA ASP 18 - HE2 LYS 80 lone 7 77 - 9 - HA ASP 18 - HE3 LYS 80 lone 7 78 - 9 - HB2 SER 24 - HE3 LYS 37 poor 7 66 - 10 - 454/463=1 HB2 SER 24 - HE2 LYS 80 lone 6 75 - 8 - HB2 SER 24 - HE3 LYS 80 lone 6 76 - 8 - HA GLU 64 - HE3 LYS 37 lone 4 48 - 8 - HA MET 27 - HE3 LYS 37 lone 4 46 - 8 - 5.4/7561=2 HB3 SER 46 - HE3 LYS 80 lone 4 74 - 5 - HB3 SER 46 - HE2 LYS 80 lone 4 72 - 5 - HB3 SER 46 - HE3 LYS 37 lone 3 64 - 5 - Peak 7454 from cnoeabs.peaks (4.35, 2.76, 41.52 ppm; 6.50 A): 4 out of 7 assignments used, quality = 0.97: HA ASP 18 + HE3 LYS 21 OK 73 100 - 74 - 309/7.4=17, 311/4.8=15...(15) HB2 SER 24 + HE3 LYS 21 OK 58 99 - 59 - 615/6.3=12, 442/4.8=11...(14) HA VAL 69 + HE3 LYS 21 OK 49 95 - 52 - 8606/3.6=10, 3.0/8627=7...(18) HA LYS 84 + HE3 LYS 21 OK 44 99 - 44 - 7450/3.6=7, 454/4.8=6...(12) HA GLU 64 - HE3 LYS 21 OK 24 81 - 30 - 7450/3.6=4, 442/4.8=4...(11) HB3 SER 46 - HE3 LYS 21 OK 21 97 - 21 - 7450/3.6=3, 454/4.8=3...(10) HA MET 27 - HE3 LYS 21 OK 15 78 - 19 - 3.6/6322=3, 7450/3.6=2...(7) Peak 7458 from cnoeabs.peaks (0.59, 3.62, 60.09 ppm; 3.83 A): 3 out of 3 assignments used, quality = 0.92: QD1 LEU 35 + HA LYS 21 OK 72 100 - 72 - 7798=20, 2.1/7459=15...(20) QD1 ILE 38 + HA LYS 21 OK 64 89 - 73 - 1327=14, 7463/4.0=8...(36) QG1 VAL 67 + HA LYS 21 OK 18 100 - 18 - 7456/3.0=3, 7463/4.0=3...(8) Peak 7459 from cnoeabs.peaks (0.07, 3.62, 60.09 ppm; 5.74 A): 1 out of 1 assignment used, quality = 0.79: QD2 LEU 35 + HA LYS 21 OK 79 100 - 79 - 2.1/7458=23...(21) Peak 7460 from cnoeabs.peaks (0.75, 1.79, 32.03 ppm; 5.57 A): 5 out of 7 assignments used, quality = 1.00: QG2 ILE 38 + HB3 LYS 21 OK 82 90 - 91 - 1303/3.0=11, ~7458=11...(46) QD2 LEU 20 + HB3 LYS 21 OK 78 92 - 86 - 4.7/455=19, ~7462=17...(38) QD1 LEU 17 + HB3 LYS 21 OK 72 95 - 77 - 7331/4.8=23, 7349/4.0=22...(17) QD1 ILE 22 + HB3 LYS 21 OK 64 98 - 66 - 576/4.6=20, 577/3.0=11...(17) QD1 LEU 20 + HB3 LYS 21 OK 52 60 - 86 - 4.7/455=19, 7462/2.9=13...(41) HG3 LYS 51 - HB3 LYS 21 OK 36 93 - 38 - 5.0/465=7, 6216/4.6=6...(12) HG2 LYS 51 - HB3 LYS 21 OK 35 92 - 38 - 5.0/465=7, 6216/4.6=6...(12) Peak 7461 from cnoeabs.peaks (0.76, 1.98, 32.03 ppm; 5.82 A): 3 out of 6 assignments used, quality = 1.00: QG2 ILE 38 + HB2 LYS 21 OK 93 100 - 93 - 1303/3.0=13, 7887/4.8=13...(46) QD2 LEU 20 + HB2 LYS 21 OK 90 100 - 90 - 4.7/443=22, ~7462=18...(43) QD1 ILE 22 + HB2 LYS 21 OK 72 99 - 73 - 4.9/453=24, 577/3.0=11...(17) HG3 LYS 51 - HB2 LYS 21 OK 43 100 - 43 - 5.0/453=8, 6216/4.6=6...(15) HG2 LYS 51 - HB2 LYS 21 OK 43 100 - 43 - 5.0/453=8, 6216/4.6=6...(15) QD1 LEU 17 - HB2 LYS 21 OK 43 63 - 68 - 7331/4.8=17, 7349/4.0=16...(21) Peak 7462 from cnoeabs.peaks (0.73, 1.25, 26.00 ppm; 4.49 A): 2 out of 2 assignments used, quality = 0.93: QD1 LEU 20 + HG2 LYS 21 OK 79 99 - 79 - 4.7/6188=13, 7473/3.6=12...(41) QD1 LEU 17 + HG2 LYS 21 OK 67 97 - 69 - 7331/3.6=21, 7349/4.7=14...(18) Peak 7463 from cnoeabs.peaks (0.59, 1.25, 26.00 ppm; 3.96 A): 3 out of 3 assignments used, quality = 0.92: QD1 LEU 35 + HG2 LYS 21 OK 77 100 - 77 - 7785=31, 7458/4.0=11...(22) QD1 ILE 38 + HG2 LYS 21 OK 57 83 - 69 - 7458/4.0=10, 7465/1.8=8...(36) QG1 VAL 67 + HG2 LYS 21 OK 21 100 - 21 - 8564/3.6=4, 7458/4.0=3...(7) Peak 7465 from cnoeabs.peaks (0.59, 1.59, 26.00 ppm; 3.76 A): 4 out of 9 assignments used, quality = 0.98: QD1 LEU 35 + HG3 LYS 21 OK 71 98 - 72 - 7785/1.8=21, 7458/4.0=10...(22) QD1 ILE 38 + HG3 LYS 21 OK 66 95 - 70 - 7463/1.8=12, 7458/4.0=9...(33) QD1 ILE 38 + HG12 ILE 38 OK 56 56 - 100 - 2.1=100 QD1 LEU 35 + HG12 ILE 38 OK 50 60 - 84 - ~7912=18, ~7914=17...(21) QD1 LEU 35 - HG LEU 20 OK 27 32 - 83 - ~7439=20, ~7438=16...(24) QG1 VAL 67 - HG3 LYS 21 OK 22 100 - 22 - 7463/1.8=5, 8564/3.6=4...(7) QD1 ILE 38 - HG LEU 20 OK 21 30 - 69 - 7434/3.0=9, 1329/2.1=8...(32) QG1 VAL 67 - HG12 ILE 38 OK 18 63 - 28 - 1324/1.8=5, 1308/3.1=4...(10) QG1 VAL 67 - HG LEU 20 poor 8 34 - 22 - 7434/3.0=4, 2278/3.7=4...(9) Peak 7466 from cnoeabs.peaks (0.59, 1.63, 29.40 ppm; 4.57 A): 4 out of 6 assignments used, quality = 0.99: QD1 LEU 35 + HD3 LYS 21 OK 73 100 - 73 - 7785/3.0=24, 7458/5.1=11...(18) QD1 LEU 35 + HD2 LYS 21 OK 73 100 - 73 - 7785/3.0=24, 7458/5.1=11...(18) QD1 ILE 38 + HD3 LYS 21 OK 69 83 - 83 - 7463/3.0=14, 7903/3.0=10...(42) QD1 ILE 38 + HD2 LYS 21 OK 69 83 - 83 - 7463/3.0=14, 7903/3.0=10...(42) QG1 VAL 67 - HD3 LYS 21 OK 28 100 - 27 - 8564/3.0=6, 7463/3.0=5...(8) QG1 VAL 67 - HD2 LYS 21 OK 28 100 - 27 - 8564/3.0=6, 7463/3.0=5...(8) Peak 7467 from cnoeabs.peaks (0.85, 1.63, 29.40 ppm; 4.71 A): 2 out of 6 assignments used, quality = 0.98: QD2 LEU 17 + HD3 LYS 21 OK 85 100 - 85 - 7472/3.0=28, ~7475=21...(15) QD2 LEU 17 + HD2 LYS 21 OK 85 100 - 85 - 7472/3.0=28, ~7475=21...(15) QD2 LEU 41 - HD3 LYS 21 OK 21 76 - 28 - 7472/3.0=4, 2.1/7975=3...(11) QD2 LEU 41 - HD2 LYS 21 OK 21 76 - 28 - 7472/3.0=4, 2.1/7975=3...(11) QD2 LEU 62 - HD3 LYS 21 OK 20 83 - 24 - 7472/3.0=4, 2.1/2033=2...(9) QD2 LEU 62 - HD2 LYS 21 OK 20 83 - 24 - 7472/3.0=4, 2.1/2033=2...(9) Peak 7468 from cnoeabs.peaks (0.74, 1.63, 29.40 ppm; 4.09 A): 8 out of 14 assignments used, quality = 1.00: QD1 LEU 17 + HD3 LYS 21 OK 82 100 - 82 - 7331/3.0=21, ~7475=16...(17) QD1 LEU 17 + HD2 LYS 21 OK 82 100 - 82 - 7331/3.0=21, ~7475=16...(17) QD1 LEU 20 + HD3 LYS 21 OK 68 89 - 77 - 7462/3.0=13, 7473/3.0=12...(43) QD1 LEU 20 + HD2 LYS 21 OK 68 89 - 77 - 7462/3.0=13, 7473/3.0=12...(43) QG2 ILE 38 + HD3 LYS 21 OK 47 63 - 75 - 7887/3.0=6, 3.2/7466=5...(48) QG2 ILE 38 + HD2 LYS 21 OK 47 63 - 75 - 7887/3.0=6, 3.2/7466=5...(48) QD2 LEU 20 + HD2 LYS 21 OK 46 65 - 71 - ~7462=9, ~7473=7...(42) QD2 LEU 20 + HD3 LYS 21 OK 46 65 - 71 - ~7462=9, ~7473=7...(42) QD1 ILE 22 - HD2 LYS 21 OK 18 81 - 22 - 577/5.1=3, 7490/3.6=3...(7) QD1 ILE 22 - HD3 LYS 21 OK 18 81 - 22 - 577/5.1=3, 7490/3.6=3...(7) HG3 LYS 51 - HD2 LYS 21 OK 13 68 - 19 - 7460/3.6=1, 5.0/6650=1 HG3 LYS 51 - HD3 LYS 21 OK 13 68 - 19 - 7460/3.6=1, 5.0/6650=1 HG2 LYS 51 - HD2 LYS 21 OK 12 65 - 18 - 7460/3.6=1, 5.0/6650=1 HG2 LYS 51 - HD3 LYS 21 OK 12 65 - 18 - 7460/3.6=1, 5.0/6650=1 Peak 7469 from cnoeabs.peaks (0.87, 2.91, 41.52 ppm; 4.26 A): 9 out of 24 assignments used, quality = 0.90: QD2 LEU 17 + HE2 LYS 21 OK 61 78 - 78 - ~7475=23, 7333/1.8=22...(12) QD2 LEU 41 + HE3 LYS 37 OK 34 69 - 50 - 7834/1.8=12, 7979/3.9=10...(13) QD2 LEU 41 + HE2 LYS 21 OK 17 100 - 17 - 7472/1.8=3, 7982/6.3=2...(7) QD1 LEU 41 + HE3 LYS 37 OK 17 36 - 47 - 7834/1.8=10, ~7834=9...(13) QD2 LEU 62 + HE2 LYS 21 OK 13 100 - 13 - 7472/1.8=3, 2025/3.0=1 QD1 ILE 19 + HE2 LYS 21 OK 13 83 - 15 - 7404/4.8=3, 7405/3.6=2...(4) QD1 LEU 62 + HE2 LYS 21 OK 12 85 - 14 - ~7472=3, ~7467=1...(4) QD1 ILE 19 + HE3 LYS 37 OK 11 50 - 21 - 7834/1.8=6, ~8775=3...(7) QD2 LEU 17 + HE3 LYS 37 OK 10 46 - 22 - 2.1/7340=4, 7345/7.3=4...(8) QD1 LEU 41 - HE2 LYS 21 poor 10 63 - 15 - ~7472=3, ~7467=1...(7) QD2 LEU 62 - HE3 LYS 37 poor 9 68 - 13 - 7834/1.8=3, ~7834=2...(4) QD2 LEU 41 - HE2 LYS 80 lone 8 78 - 10 - 1418/5.2=2, 4.8/7967=1 QD2 LEU 41 - HE3 LYS 80 lone 7 79 - 9 - 1418/5.2=2 QD2 LEU 17 - HE3 LYS 80 poor 7 55 - 13 - 2.1/7340=2, ~7340=2...(6) QD2 LEU 17 - HE2 LYS 80 poor 7 54 - 13 - 2.1/7340=3, ~7340=2...(6) QD1 LEU 62 - HE3 LYS 37 poor 7 52 - 13 - 7834/1.8=3, ~7834=2, 7862/3.9=2 QD2 LEU 62 - HE2 LYS 80 lone 6 77 - 7 - 3.9/2438=1, 8482/3.8=1 QD2 LEU 62 - HE3 LYS 80 lone 5 79 - 7 - 4.7/2713=1, 8482/3.8=1 QD1 LEU 62 - HE2 LYS 80 lone 5 59 - 9 - 8482/3.8=2, 3.9/2438=1 QD1 LEU 62 - HE3 LYS 80 lone 5 60 - 9 - 8482/3.8=2, 8480/5.2=1 QD1 LEU 41 - HE2 LYS 80 poor 5 42 - 12 - 7986/3.8=3, 7985/5.2=1...(4) QD1 LEU 41 - HE3 LYS 80 poor 5 42 - 12 - 7986/3.8=3, 7985/5.2=1 QD1 ILE 19 - HE2 LYS 80 lone 2 57 - 4 - QD1 ILE 19 - HE3 LYS 80 lone 2 59 - 4 - Peak 7470 from cnoeabs.peaks (0.73, 2.91, 41.52 ppm; 4.65 A): 2 out of 12 assignments used, quality = 0.97: QD1 LEU 17 + HE2 LYS 21 OK 91 100 - 91 - 7331/1.8=32, ~7475=27...(16) QD1 LEU 20 + HE2 LYS 21 OK 66 96 - 69 - 7473/1.8=18, 7462/3.6=16...(28) QD1 LEU 20 - HE3 LYS 37 OK 34 61 - 55 - 423/3.9=9, 8970/3.0=8...(20) QD1 LEU 17 - HE3 LYS 37 OK 22 68 - 33 - 7344/7.3=6, 7340=6...(9) QD1 LEU 17 - HE3 LYS 80 OK 16 78 - 20 - 7340/1.8=3, 7340=3...(7) QD1 LEU 17 - HE2 LYS 80 OK 16 77 - 20 - 7340=4, 7340/1.8=3...(7) QD1 LEU 20 - HE3 LYS 80 OK 13 71 - 18 - 8970/3.0=2, 423/3.8=2...(5) QD1 LEU 20 - HE2 LYS 80 OK 13 70 - 19 - 8970/3.0=2, 423/3.8=2...(5) QD1 ILE 22 - HE2 LYS 21 OK 10 68 - 15 - 577/6.3=3, 7490/4.8=3...(6) QD1 ILE 22 - HE3 LYS 37 poor 5 39 - 13 - 7488/1.8=3, 580/4.8=1...(6) QD1 ILE 22 - HE3 LYS 80 lone 1 47 - 2 - QD1 ILE 22 - HE2 LYS 80 lone 1 46 - 2 - Peak 7471 from cnoeabs.peaks (0.59, 2.91, 41.52 ppm; 4.85 A): 4 out of 12 assignments used, quality = 0.95: QD1 LEU 35 + HE2 LYS 21 OK 69 100 - 69 - 7785/3.6=23, 7474/1.8=11...(16) QD1 ILE 38 + HE2 LYS 21 OK 66 89 - 75 - 7903/1.8=14, 7463/3.6=13...(26) QG1 VAL 67 + HE2 LYS 21 OK 29 100 - 29 - 8564/1.8=8, 7463/3.6=5...(7) QD1 LEU 35 + HE3 LYS 37 OK 27 67 - 41 - 7785/3.9=6, 1110/3.0=5...(14) QD1 ILE 38 - HE3 LYS 37 OK 20 55 - 37 - 8987/4.8=6, 8987/4.8=6...(12) QD1 LEU 35 - HE3 LYS 80 OK 20 78 - 25 - 7799/1.8=3, 7799=3...(9) QD1 LEU 35 - HE2 LYS 80 OK 20 76 - 25 - 7799=3, 7799/1.8=3...(9) QG1 VAL 67 - HE3 LYS 37 poor 8 69 - 12 - 7830/7.3=2, 7334/6.5=1 QG1 VAL 67 - HE3 LYS 80 lone 6 79 - 8 - 9037/8419=2 QG1 VAL 67 - HE2 LYS 80 lone 6 78 - 8 - 9037/8419=2, 4.3/6929=1 QD1 ILE 38 - HE2 LYS 80 lone 4 63 - 7 - QD1 ILE 38 - HE3 LYS 80 lone 4 64 - 6 - Peak 7472 from cnoeabs.peaks (0.85, 2.76, 41.52 ppm; 4.19 A): 3 out of 3 assignments used, quality = 0.85: QD2 LEU 17 + HE3 LYS 21 OK 81 100 - 81 - 7333=33, 2.1/7475=33...(12) QD2 LEU 41 + HE3 LYS 21 OK 12 76 - 16 - 7467/3.0=2, 7467/3.0=2...(7) QD2 LEU 62 + HE3 LYS 21 OK 12 83 - 14 - 7467/3.0=2, 7467/3.0=2...(7) Peak 7473 from cnoeabs.peaks (0.73, 2.76, 41.52 ppm; 4.03 A): 2 out of 3 assignments used, quality = 0.92: QD1 LEU 17 + HE3 LYS 21 OK 82 99 - 83 - 7331=31, 2.1/7475=31...(15) QD1 LEU 20 + HE3 LYS 21 OK 56 97 - 58 - 7462/3.6=12, 8970/3.6=7...(22) QD1 ILE 22 - HE3 LYS 21 poor 7 63 - 11 - 7490/4.8=2, 577/6.3=2...(4) Peak 7474 from cnoeabs.peaks (0.60, 2.76, 41.52 ppm; 6.02 A): 3 out of 3 assignments used, quality = 0.96: QD1 LEU 35 + HE3 LYS 21 OK 83 100 - 83 - 7785/3.6=29, 7458/6.3=14...(21) QD1 ILE 38 + HE3 LYS 21 OK 63 73 - 86 - 7463/3.6=17, 3.2/7887=16...(31) QG1 VAL 67 + HE3 LYS 21 OK 42 99 - 41 - 8564=9, 7463/3.6=6...(12) Peak 7475 from cnoeabs.peaks (1.49, 2.76, 41.52 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.70: HG LEU 17 + HE3 LYS 21 OK 70 100 - 70 - 7330=29, 2.1/7472=25...(10) HG13 ILE 33 - HE3 LYS 21 lone 7 93 - 7 - 300/7472=1, 292/7331=1 QB ALA 15 - HE3 LYS 21 lone 5 93 - 6 - 300/7472=2, 292/7331=1 QB ALA 79 - HE3 LYS 21 lone 2 73 - 2 - Peak 7476 from cnoeabs.peaks (9.39, 3.61, 64.82 ppm; 5.80 A): 0 out of 0 assignments used, low quality = 0.00: Peak 7477 from cnoeabs.peaks (7.80, 0.39, 16.16 ppm; 4.55 A): 2 out of 2 assignments used, quality = 0.72: H ILE 19 + QG2 ILE 22 OK 48 76 - 64 - 7478/3.0=20, 3.0/7399=18...(11) * HE1 HIS 23 + QG2 ILE 22 OK 46 100 - 46 - 6.4/7508=16, 7.5/6227=11...(6) Peak 7478 from cnoeabs.peaks (7.79, 0.76, 12.94 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.88: H ILE 19 + QD1 ILE 22 OK 82 92 - 89 - 4.5/7487=26, 3.0/7486=17...(21) HE1 HIS 23 + QD1 ILE 22 OK 36 99 - 36 - 7477/3.0=17, 4.2/7482=5...(6) Peak 7479 from cnoeabs.peaks (7.15, 1.73, 38.22 ppm; 4.59 A): 5 out of 5 assignments used, quality = 0.93: H ARG 25 + HB ILE 22 OK 58 99 - 58 - 7536/2.1=21, 6256/3.0=15...(10) HD2 HIS 23 + HB ILE 22 OK 49 99 - 49 - 6.0/6226=12, 7480/2.1=11...(9) QD PHE 74 + HB ILE 22 OK 48 100 - 48 - 7480/2.1=8, 7482/3.2=6...(15) HZ PHE 74 + HB ILE 22 OK 31 100 - 31 - 7480/2.1=6, ~8761=5...(7) QD TYR 60 + HB ILE 22 OK 13 83 - 15 - 7480/2.1=3, 540/3.0=2...(6) Peak 7480 from cnoeabs.peaks (7.16, 0.39, 16.16 ppm; 4.08 A): 4 out of 5 assignments used, quality = 0.95: H ARG 25 + QG2 ILE 22 OK 70 100 - 70 - 7536=16, 4.0/7546=14...(13) HD2 HIS 23 + QG2 ILE 22 OK 59 100 - 59 - 4.9/7508=19, 6.0/6227=14...(11) QD PHE 74 + QG2 ILE 22 OK 42 97 - 44 - 7479/2.1=7, 7482/3.0=5...(16) HZ PHE 74 + QG2 ILE 22 OK 31 97 - 31 - 7479/2.1=5, 7482/3.0=4...(10) QD TYR 60 - QG2 ILE 22 OK 14 96 - 14 - 7479/2.1=2, 540/3.2=2...(5) Peak 7482 from cnoeabs.peaks (7.15, 0.76, 12.94 ppm; 5.34 A): 4 out of 5 assignments used, quality = 0.98: QD PHE 74 + QD1 ILE 22 OK 67 99 - 68 - 8757=10, 7479/3.2=9...(19) H ARG 25 + QD1 ILE 22 OK 66 100 - 66 - 7536/3.0=25, 6256/4.2=15...(12) HD2 HIS 23 + QD1 ILE 22 OK 58 100 - 59 - 9017/3.2=12, 7480/3.0=12...(11) HZ PHE 74 + QD1 ILE 22 OK 52 99 - 52 - 8763/2.1=7, 2.2/8760=7...(11) QD TYR 60 - QD1 ILE 22 OK 18 90 - 20 - 7480/3.0=3, 7479/3.2=3...(5) Peak 7483 from cnoeabs.peaks (3.73, 0.39, 16.16 ppm; 3.89 A): 5 out of 7 assignments used, quality = 0.91: HA ILE 19 + QG2 ILE 22 OK 75 100 - 76 - 7399=17, 543/2.1=14...(22) HA VAL 81 + QG2 ILE 22 OK 25 100 - 25 - 7399=6, 543/2.1=5...(6) HA ARG 36 + QG2 ILE 22 OK 24 97 - 25 - 543/2.1=5, 7486/3.0=5...(7) HA GLU 75 + QG2 ILE 22 OK 24 99 - 24 - 543/2.1=5, 7486/3.0=4...(8) HA LEU 35 + QG2 ILE 22 OK 15 85 - 17 - 7486/3.0=3, 7809/4.3=3...(5) HA ALA 57 - QG2 ILE 22 poor 9 73 - 12 - 543/2.1=2, 7486/3.0=2...(6) HD2 PRO 11 - QG2 ILE 22 lone 8 85 - 9 - 543/2.1=1, 7486/3.0=1 Peak 7484 from cnoeabs.peaks (3.73, 1.66, 28.82 ppm; 5.08 A): 3 out of 45 assignments used, quality = 0.95: HA ILE 19 + HG12 ILE 22 OK 87 99 - 88 - 7399/3.2=21, 7486/2.1=20...(21) HA GLU 75 + HG12 ILE 22 OK 40 100 - 40 - 7486/2.1=6, 543/2.9=6...(10) HA ARG 36 + HG12 ILE 22 OK 35 93 - 37 - 7486/2.1=7, 543/2.9=6...(11) HA VAL 81 - HG12 ILE 22 OK 31 100 - 31 - 7399/3.2=7, 543/2.9=6...(6) HA ALA 39 - HG12 ILE 22 OK 25 60 - 41 - ~583=6, ~575=6, ~551=5...(11) HA VAL 81 - HD3 LYS 26 OK 21 98 - 21 - ~7142=4, 7400/3.0=3...(7) HA VAL 81 - HD2 LYS 26 OK 21 98 - 21 - ~7142=4, 7400/3.0=3...(7) HA LEU 35 - HG12 ILE 22 OK 20 78 - 26 - 7486/2.1=5, 7485/1.8=4...(7) HA LEU 35 - HD3 LYS 84 OK 15 76 - 19 - 1069/3.0=3, 1069/3.0=3...(6) HA LEU 35 - HD2 LYS 84 OK 15 76 - 19 - 1069/3.0=3, 1069/3.0=3...(6) HD2 PRO 11 - HD3 LYS 84 OK 15 88 - 17 - 20/3.7=3, 19/3.7=2...(5) HD2 PRO 11 - HD2 LYS 84 OK 15 88 - 17 - 20/3.7=3, 19/3.7=2...(5) HA ALA 57 - HG12 ILE 22 OK 15 65 - 22 - 7486/2.1=3, 2.1/8337=3...(9) HA ARG 36 - HD3 LYS 84 OK 14 91 - 15 - 1125/3.0=3, 1125/3.0=3...(4) HA ARG 36 - HD2 LYS 84 OK 14 91 - 15 - 1125/3.0=3, 1125/3.0=3...(4) HA ALA 57 - HD3 LYS 26 OK 13 62 - 21 - 3.0/8327=2, 2.1/8337=2...(10) HA ALA 57 - HD2 LYS 26 OK 13 61 - 21 - 3.0/8327=2, 2.1/8337=2...(10) HD2 PRO 11 - HG12 ILE 22 OK 13 90 - 14 - 7485/1.8=2, 543/2.9=2...(5) HA ILE 19 - HD3 LYS 84 OK 12 98 - 13 - 331/5.7=2, 7399/563=1 HA ILE 19 - HD2 LYS 84 OK 12 98 - 13 - 331/5.7=2, 7399/563=1 HA LEU 35 - HD3 LYS 26 OK 12 74 - 15 - 1069/3.0=2, 1069/3.0=2...(6) HA LEU 35 - HD2 LYS 26 OK 12 74 - 15 - 1069/3.0=2, 1069/3.0=2...(6) HA VAL 81 - HD3 LYS 84 OK 11 99 - 11 - ~7143=1 HA VAL 81 - HD2 LYS 84 OK 11 99 - 11 - ~7143=1 HA ILE 19 - HD3 LYS 26 OK 10 97 - 11 - 7399/563=1 HA ILE 19 - HD2 LYS 26 OK 10 97 - 11 - 7399/563=1 HA2 GLY 58 - HD3 LYS 26 poor 9 54 - 16 - ~1894=3, ~8362=2...(7) HA2 GLY 58 - HD2 LYS 26 poor 9 53 - 16 - ~1894=3, ~8362=2...(7) HA ALA 57 - HD3 LYS 84 poor 8 63 - 13 - 4.8/8312=2, 2.1/8337=2...(7) HA ALA 57 - HD2 LYS 84 poor 8 63 - 13 - 4.8/8312=2, 2.1/8337=2...(7) HA ARG 36 - HD3 LYS 26 lone 8 90 - 9 - 3.6/6471=2, ~6446=1 HA ARG 36 - HD2 LYS 26 lone 8 89 - 9 - 3.6/6471=2, ~6446=1 HA GLU 75 - HD3 LYS 84 lone 8 99 - 8 - 3.0/8787=1 HA GLU 75 - HD2 LYS 84 lone 8 98 - 8 - 3.0/8787=1 HA GLU 75 - HD3 LYS 26 lone 7 98 - 7 - 3.0/8787=1 HA GLU 75 - HD2 LYS 26 lone 7 97 - 7 - 3.0/8787=1 HA ALA 39 - HD3 LYS 84 lone 5 58 - 9 - 3.6/7957=1 HA ALA 39 - HD2 LYS 84 lone 5 58 - 9 - HD2 PRO 11 - HD3 LYS 26 lone 5 87 - 5 - HD2 PRO 11 - HD2 LYS 26 lone 5 86 - 5 - HA ALA 39 - HD3 LYS 26 lone 3 57 - 6 - HA ALA 39 - HD2 LYS 26 lone 3 56 - 6 - HA2 GLY 58 - HG12 ILE 22 lone 3 57 - 6 - 4.8/8337=2 HA2 GLY 58 - HD3 LYS 84 lone 3 55 - 5 - 4.8/8337=1 HA2 GLY 58 - HD2 LYS 84 lone 3 55 - 5 - 4.8/8337=1 Peak 7485 from cnoeabs.peaks (3.73, 1.01, 28.82 ppm; 5.30 A): 2 out of 7 assignments used, quality = 0.95: HA ILE 19 + HG13 ILE 22 OK 91 100 - 92 - 7399/3.2=22, 7486/2.1=20...(26) HA GLU 75 + HG13 ILE 22 OK 40 99 - 41 - 7486/2.1=7, 543/2.9=6...(12) HA ARG 36 - HG13 ILE 22 OK 36 97 - 37 - 7486/2.1=7, 543/2.9=6...(12) HA VAL 81 - HG13 ILE 22 OK 32 100 - 32 - 7399/3.2=7, 543/2.9=6...(7) HA LEU 35 - HG13 ILE 22 OK 27 85 - 32 - 7486/2.1=6, 543/2.9=4...(10) HA ALA 57 - HG13 ILE 22 OK 15 73 - 20 - 7486/2.1=3, 543/2.9=3...(7) HD2 PRO 11 - HG13 ILE 22 OK 13 85 - 15 - 543/2.9=2, 7483/3.2=2...(5) Peak 7486 from cnoeabs.peaks (3.74, 0.76, 12.94 ppm; 3.62 A): 5 out of 7 assignments used, quality = 0.89: HA ILE 19 + QD1 ILE 22 OK 71 100 - 72 - 3.0/7478=13, 7399/3.0=11...(22) HA ARG 36 + QD1 ILE 22 OK 26 99 - 26 - 7816=3, 7483/3.0=3...(9) HA GLU 75 + QD1 ILE 22 OK 24 96 - 25 - 543/3.2=3, 7483/3.0=3...(9) HA LEU 35 + QD1 ILE 22 OK 20 92 - 21 - 7778=2, 543/3.2=2...(8) HA VAL 81 + QD1 ILE 22 OK 19 100 - 19 - 7399/3.0=4, 543/3.2=3...(5) HA ALA 57 - QD1 ILE 22 poor 10 83 - 11 - 8331/2.1=2, 543/3.2=1...(4) HD2 PRO 11 - QD1 ILE 22 lone 6 76 - 8 - 7483/3.0=1, 543/3.2=1 Peak 7487 from cnoeabs.peaks (2.65, 0.76, 12.94 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.53: HB2 ASP 18 + QD1 ILE 22 OK 53 100 - 53 - 1.8/7488=20, 4.5/7478=16...(9) Peak 7488 from cnoeabs.peaks (2.81, 0.76, 12.94 ppm; 5.87 A): 2 out of 2 assignments used, quality = 0.79: HB3 ASP 18 + QD1 ILE 22 OK 75 100 - 75 - 1.8/7487=50, 4.5/7478=25...(8) HE2 LYS 37 + QD1 ILE 22 OK 16 78 - 20 - 4.8/580=2, 4.8/580=2...(6) Peak 7490 from cnoeabs.peaks (1.97, 0.76, 12.94 ppm; 4.41 A): 3 out of 15 assignments used, quality = 0.98: HB ILE 19 + QD1 ILE 22 OK 84 99 - 84 - 3.0/7498=18, 3.8/7478=17...(27) HG12 ILE 19 + QD1 ILE 22 OK 71 99 - 72 - 1.8/7498=22, 4.8/7478=13...(19) HB2 LYS 21 + QD1 ILE 22 OK 54 99 - 55 - 453/4.9=14, 3.0/577=8...(14) HB2 LEU 20 - QD1 ILE 22 OK 39 81 - 48 - 4.0/6169=5, 1.8/401=4...(18) HB2 GLU 75 - QD1 ILE 22 OK 28 100 - 28 - 3.0/7486=5, ~7485=3...(11) HG2 GLU 75 - QD1 ILE 22 OK 17 97 - 18 - 4.1/7486=4, 8781/1329=2...(8) HB2 GLU 14 - QD1 ILE 22 OK 10 90 - 11 - 4.7/583=2 HG3 PRO 11 - QD1 ILE 22 lone 6 65 - 9 - 2.3/7486=1 HB2 ARG 65 - QD1 ILE 22 lone 5 73 - 6 - HB3 ARG 63 - QD1 ILE 22 lone 5 100 - 4 - HB2 ARG 63 - QD1 ILE 22 lone 5 100 - 4 - HB2 GLU 13 - QD1 ILE 22 lone 4 100 - 4 - HG2 GLU 13 - QD1 ILE 22 lone 4 99 - 4 - HG3 PRO 43 - QD1 ILE 22 lone 4 83 - 4 - ~7546=1 HB3 HIS 4 - QD1 ILE 22 lone 2 100 - 2 - Peak 7492 from cnoeabs.peaks (3.23, 0.39, 16.16 ppm; 4.90 A): 3 out of 4 assignments used, quality = 0.95: HD3 ARG 25 + QG2 ILE 22 OK 76 100 - 76 - 7543=22, 3.8/7546=21...(11) HD2 ARG 25 + QG2 ILE 22 OK 76 100 - 76 - 7543=22, 3.8/7546=21...(11) HD2 ARG 65 + QG2 ILE 22 OK 13 100 - 12 - 7543=3, 7493/3.2=2 HD3 ARG 36 - QG2 ILE 22 poor 9 83 - 11 - 5.0/7483=4, 7826/3.0=2 Peak 7493 from cnoeabs.peaks (3.23, 3.61, 64.82 ppm; 4.24 A): 2 out of 4 assignments used, quality = 0.88: HD3 ARG 25 + HA ILE 22 OK 65 100 - 66 - 7548=15, 1.8/7548=13...(12) HD2 ARG 25 + HA ILE 22 OK 65 100 - 66 - 7548=15, 1.8/7548=13...(12) HD2 ARG 65 - HA ILE 22 lone 9 100 - 8 - 7492/3.2=2, 7548=2, 3.4/542=1 HD3 ARG 36 - HA ILE 22 lone 6 89 - 7 - 3.6/541=2, 7492/3.2=1 Peak 7494 from cnoeabs.peaks (1.98, 1.73, 38.22 ppm; 4.95 A): 3 out of 16 assignments used, quality = 0.98: HB ILE 19 + HB ILE 22 OK 83 100 - 83 - 3.0/543=17, 2.1/9058=16...(23) HG12 ILE 19 + HB ILE 22 OK 68 100 - 68 - 4.0/543=14, ~7498=14...(17) HB2 LYS 21 + HB ILE 22 OK 66 100 - 66 - 453/4.0=22, 444/3.0=10...(18) HB2 LEU 20 - HB ILE 22 OK 38 85 - 45 - 6203/4.0=5, 3.1/550=5...(17) HB2 GLU 75 - HB ILE 22 OK 29 100 - 30 - 3.0/543=6, ~7483=4...(10) HG2 GLU 75 - HB ILE 22 OK 17 95 - 18 - 4.1/543=5, 7490/3.2=2...(7) HB2 GLU 14 - HB ILE 22 OK 11 93 - 11 - 4.7/551=3, 150/4.4=1...(4) HB2 ARG 65 - HB ILE 22 poor 8 68 - 11 - ~7492=2, ~7543=1...(4) HG3 PRO 11 - HB ILE 22 poor 7 60 - 11 - 2.3/543=2, ~7483=1, ~7485=1 HG3 PRO 43 - HB ILE 22 lone 6 78 - 8 - ~7546=2, ~541=1 HB3 GLU 14 - HB ILE 22 lone 6 60 - 10 - 4.7/551=3, 150/4.4=1 HB3 ARG 63 - HB ILE 22 lone 5 100 - 5 - 4.0/6845=1 HB2 ARG 63 - HB ILE 22 lone 5 100 - 5 - 4.0/6845=1 HB2 GLU 13 - HB ILE 22 lone 4 100 - 4 - HG2 GLU 13 - HB ILE 22 lone 3 98 - 3 - HB3 HIS 4 - HB ILE 22 lone 2 100 - 2 - Peak 7497 from cnoeabs.peaks (4.49, 0.39, 16.16 ppm; 4.19 A): 2 out of 3 assignments used, quality = 0.91: HA HIS 23 + QG2 ILE 22 OK 89 100 - 89 - 7508=50, 3.0/6227=34...(20) HA LYS 26 + QG2 ILE 22 OK 21 87 - 24 - 6231/4.3=5, 4.7/563=4...(7) HA ALA 45 - QG2 ILE 22 lone 5 100 - 5 - Peak 7498 from cnoeabs.peaks (1.12, 0.76, 12.94 ppm; 4.12 A): 4 out of 4 assignments used, quality = 0.74: HG13 ILE 19 + QD1 ILE 22 OK 55 93 - 59 - 4.8/7478=12, 4.0/7486=11...(15) QG1 VAL 53 + QD1 ILE 22 OK 21 65 - 32 - 8233=4, 2.1/8216=4...(10) HG12 ILE 33 + QD1 ILE 22 OK 15 99 - 15 - 7369/7487=2, 6149/7478=2...(5) HG3 ARG 16 + QD1 ILE 22 OK 14 97 - 15 - 3.0/7300=2, ~7299=2...(4) Peak 7501 from cnoeabs.peaks (1.00, 3.31, 29.90 ppm; 4.70 A): 4 out of 12 assignments used, quality = 0.97: HG13 ILE 22 + HB2 HIS 23 OK 64 98 - 65 - ~7508=18, ~7497=14...(13) HG13 ILE 22 + HB3 HIS 23 OK 64 98 - 65 - ~7508=18, ~7497=14...(13) QG2 ILE 19 + HB2 HIS 23 OK 52 100 - 52 - 7386=18, 7386/1.8=17...(7) QG2 ILE 19 + HB3 HIS 23 OK 52 100 - 52 - 7386=18, 7386/1.8=17...(7) HG13 ILE 38 - HB2 HIS 23 OK 21 98 - 22 - 1325/4.0=8, 7506/4.0=4...(6) HG13 ILE 38 - HB3 HIS 23 OK 21 98 - 22 - 1325/4.0=8, 7506/4.0=4...(6) QG1 VAL 50 - HB3 HIS 23 OK 19 99 - 19 - 8145/4.0=5, 8144/5.3=4...(5) QG1 VAL 50 - HB2 HIS 23 OK 19 99 - 19 - 8145/4.0=5, 8144/5.3=4...(5) QD1 LEU 29 - HB2 HIS 23 OK 15 100 - 15 - 901/4.7=6, 7506/4.0=3 QD1 LEU 29 - HB3 HIS 23 OK 15 100 - 15 - 901/4.7=6, 7506/4.0=3 QG2 VAL 69 - HB3 HIS 23 lone 2 71 - 3 - QG2 VAL 69 - HB2 HIS 23 lone 2 71 - 3 - Peak 7504 from cnoeabs.peaks (0.76, 3.31, 29.90 ppm; 4.89 A): 3 out of 12 assignments used, quality = 0.94: QD1 ILE 22 + HB2 HIS 23 OK 71 100 - 71 - ~7508=21, ~7497=16...(15) QD1 ILE 22 + HB3 HIS 23 OK 71 100 - 71 - ~7508=21, ~7497=16...(15) QD2 LEU 20 + HB3 HIS 23 OK 30 99 - 30 - 3.8/384=13, 7411/4.0=6...(8) QD2 LEU 20 - HB2 HIS 23 OK 30 99 - 30 - 3.8/384=13, 7411/4.0=6...(8) QG2 ILE 38 - HB2 HIS 23 OK 25 99 - 26 - 1309/4.0=10, 7523/4.7=5...(7) QG2 ILE 38 - HB3 HIS 23 OK 25 99 - 26 - 1309/4.0=10, 7523/4.7=5...(7) HG3 LYS 51 - HB2 HIS 23 OK 23 99 - 23 - 6230/4.0=4, 8182=3...(9) HG3 LYS 51 - HB3 HIS 23 OK 23 99 - 23 - 6230/4.0=4, 8182=3...(9) HG2 LYS 51 - HB3 HIS 23 OK 23 99 - 23 - 6230/4.0=4, 8182=3...(9) HG2 LYS 51 - HB2 HIS 23 OK 23 99 - 23 - 6230/4.0=4, 8182=3...(9) QD1 LEU 17 - HB2 HIS 23 lone 6 81 - 7 - 6230/4.0=2, 8968/385=1 QD1 LEU 17 - HB3 HIS 23 lone 6 81 - 7 - 6230/4.0=2, 8968/385=1 Peak 7505 from cnoeabs.peaks (0.40, 3.31, 29.90 ppm; 6.50 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 22 + HB3 HIS 23 OK 94 100 - 94 - 7508/3.0=50, 6227/4.0=48...(15) QG2 ILE 22 + HB2 HIS 23 OK 94 100 - 94 - 7508/3.0=50, 6227/4.0=48...(15) QB ALA 57 - HB3 HIS 23 poor 6 57 - 10 - 7525/4.7=5 QB ALA 57 - HB2 HIS 23 poor 6 57 - 10 - 7525/4.7=5 Peak 7506 from cnoeabs.peaks (1.00, 7.16, 120.71 ppm; 4.51 A): 5 out of 6 assignments used, quality = 0.85: QG2 ILE 19 + HD2 HIS 23 OK 50 100 - 50 - 7379=15, 7386/4.0=11...(11) HG13 ILE 22 + HD2 HIS 23 OK 39 98 - 40 - 3.2/7480=9, 2.9/9017=8...(7) QG1 VAL 50 + HD2 HIS 23 OK 25 99 - 25 - 8145=9, 8144/4.2=5...(6) HG13 ILE 38 + HD2 HIS 23 OK 21 98 - 22 - 1325/6.0=5, 2.1/7868=4...(5) QD1 LEU 29 + HD2 HIS 23 OK 17 100 - 17 - 7615=4, 2.1/7613=3...(5) QG2 VAL 69 - HD2 HIS 23 lone 4 71 - 5 - Peak 7508 from cnoeabs.peaks (0.39, 4.49, 59.10 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.83: QG2 ILE 22 + HA HIS 23 OK 83 100 - 83 - 7497=34, 6227/3.0=31...(20) Peak 7511 from cnoeabs.peaks (1.72, 3.31, 29.90 ppm; 6.50 A): 2 out of 18 assignments used, quality = 0.99: HB ILE 22 + HB3 HIS 23 OK 89 98 - 91 - ~7508=41, ~7497=31...(14) HB ILE 22 + HB2 HIS 23 OK 89 98 - 91 - ~7508=41, ~7497=31...(14) HB3 LEU 62 - HB2 HIS 23 OK 12 89 - 14 - 6226/4.0=4, 9017/4.0=3...(4) HB3 LEU 62 - HB3 HIS 23 OK 12 89 - 14 - 6226/4.0=4, 9017/4.0=3...(4) HB3 LEU 41 - HB3 HIS 23 OK 12 81 - 15 - 6226/4.0=5, 9017/4.0=3...(4) HB3 LEU 41 - HB2 HIS 23 OK 12 81 - 15 - 6226/4.0=5, 9017/4.0=3...(4) HB2 LEU 62 - HB2 HIS 23 OK 12 87 - 14 - 6226/4.0=4, 9017/4.0=3...(4) HB2 LEU 62 - HB3 HIS 23 OK 12 87 - 14 - 6226/4.0=4, 9017/4.0=3...(4) HB2 MET 76 - HB3 HIS 23 OK 11 100 - 11 - 6226/4.0=3, 9017/4.0=3 HB2 MET 76 - HB2 HIS 23 OK 11 100 - 11 - 6226/4.0=3, 9017/4.0=3 HB2 MET 42 - HB3 HIS 23 lone 8 99 - 8 - 9017/4.0=2, 6226/4.0=2 HB2 MET 42 - HB2 HIS 23 lone 8 99 - 8 - 9017/4.0=2, 6226/4.0=2 HG2 ARG 31 - HB2 HIS 23 lone 6 93 - 7 - 9017/4.0=1, 6226/4.0=1 HG2 ARG 31 - HB3 HIS 23 lone 6 93 - 7 - 9017/4.0=1, 6226/4.0=1 HD3 LYS 80 - HB3 HIS 23 lone 4 78 - 5 - ~593=1 HD3 LYS 80 - HB2 HIS 23 lone 4 78 - 5 - ~593=1 HG3 ARG 63 - HB2 HIS 23 lone 3 71 - 4 - HG3 ARG 63 - HB3 HIS 23 lone 3 71 - 4 - Peak 7513 from cnoeabs.peaks (5.26, 4.06, 64.32 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.99: HG SER 24 + HB3 SER 24 OK 99 99 - 100 - 2.8=100 Peak 7514 from cnoeabs.peaks (5.26, 4.35, 64.32 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.99: HG SER 24 + HB2 SER 24 OK 99 99 - 100 - 2.8=100 Peak 7518 from cnoeabs.peaks (2.09, 4.35, 64.32 ppm; 5.52 A): 2 out of 10 assignments used, quality = 0.87: QE MET 27 + HB2 SER 24 OK 65 99 - 66 - 8978/3.0=23, 7557/1.8=16...(16) HB ILE 38 + HB2 SER 24 OK 63 89 - 71 - 3.2/7527=33, ~7529=13...(13) HB2 MET 82 - HB2 SER 24 lone 9 100 - 9 - 7519/1.8=2, ~7519=1 HB2 LEU 41 - HB2 SER 24 poor 8 78 - 11 - 7519/1.8=2, 1328/7527=2 HB3 GLU 75 - HB2 SER 24 lone 7 76 - 10 - 1328/7527=3, 7519/1.8=2 HB3 GLU 13 - HB2 SER 24 lone 5 100 - 5 - HG3 GLU 13 - HB2 SER 24 lone 4 87 - 4 - HB3 PRO 43 - HB2 SER 24 lone 3 93 - 3 - HB3 ARG 65 - HB2 SER 24 lone 2 57 - 3 - HG2 PRO 43 - HB2 SER 24 lone 2 65 - 3 - Peak 7519 from cnoeabs.peaks (2.10, 4.06, 64.32 ppm; 5.07 A): 3 out of 10 assignments used, quality = 0.92: QE MET 27 + HB3 SER 24 OK 67 100 - 68 - 8978/3.0=22, 7557=18...(15) HB ILE 38 + HB3 SER 24 OK 62 99 - 63 - ~7527=21, 3.2/7529=15...(12) HB2 MET 27 + HB3 SER 24 OK 38 68 - 56 - ~8977=13, 8976/3.0=12...(15) HB2 MET 82 - HB3 SER 24 lone 9 97 - 10 - 4.7/8927=3, 7518/1.8=2 HB2 LEU 41 - HB3 SER 24 lone 9 97 - 10 - 7518/1.8=2, 1388/621=1...(4) HB3 GLU 75 - HB3 SER 24 lone 8 96 - 9 - 4.1/7062=2, 7518/1.8=1 HB3 MET 82 - HB3 SER 24 lone 7 78 - 9 - 4.7/8927=3, ~7518=1 HB3 GLU 13 - HB3 SER 24 lone 4 93 - 4 - HB3 PRO 43 - HB3 SER 24 lone 2 71 - 3 - HG3 GLU 13 - HB3 SER 24 lone 2 60 - 4 - Peak 7526 from cnoeabs.peaks (1.01, 4.35, 64.32 ppm; 3.84 A): 6 out of 6 assignments used, quality = 0.94: QD1 LEU 29 + HB2 SER 24 OK 68 95 - 72 - 7621/2.8=17, 7623=17...(15) QD2 LEU 29 + HB2 SER 24 OK 42 63 - 67 - 2.1/7623=13, ~7621=13...(14) HG13 ILE 38 + HB2 SER 24 OK 40 83 - 48 - 2.1/7527=18, ~7529=7...(10) HG13 ILE 22 + HB2 SER 24 OK 22 100 - 22 - 3.8/615=4, 7522/4.1=4...(6) QG2 ILE 19 + HB2 SER 24 OK 19 95 - 20 - 7379/4.3=5, 7528/1.8=3...(6) QG1 VAL 50 + HB2 SER 24 OK 15 87 - 18 - 8145/4.3=5, 7528/1.8=3...(4) Peak 7527 from cnoeabs.peaks (0.56, 4.35, 64.32 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.59: QD1 ILE 38 + HB2 SER 24 OK 59 97 - 61 - 7529/1.8=13, 3.2/7518=11...(12) QG1 VAL 67 - HB2 SER 24 lone 6 65 - 9 - 7529/1.8=2, 7524/4.1=2 Peak 7528 from cnoeabs.peaks (1.01, 4.06, 64.32 ppm; 3.92 A): 6 out of 6 assignments used, quality = 0.94: QD1 LEU 29 + HB3 SER 24 OK 71 96 - 74 - 7621/2.8=19, 7624=17...(15) QD2 LEU 29 + HB3 SER 24 OK 41 60 - 68 - 2.1/7624=14, ~7621=13...(15) HG13 ILE 38 + HB3 SER 24 OK 40 85 - 47 - ~7527=15, 2.1/7529=10...(10) HG13 ILE 22 + HB3 SER 24 OK 20 100 - 20 - 7526/1.8=4, 3.8/621=4...(6) QG2 ILE 19 + HB3 SER 24 OK 20 96 - 21 - 7379/4.3=6, 7526/1.8=4...(5) QG1 VAL 50 + HB3 SER 24 OK 16 89 - 18 - 8145/4.3=6, 2.1/8154=3...(4) Peak 7529 from cnoeabs.peaks (0.58, 4.06, 64.32 ppm; 4.98 A): 3 out of 3 assignments used, quality = 0.90: QD1 LEU 35 + HB3 SER 24 OK 69 95 - 73 - 7802/2.8=36, ~7811=19...(12) QD1 ILE 38 + HB3 SER 24 OK 64 98 - 65 - 7527/1.8=24, 3.2/7519=9...(13) QG1 VAL 67 + HB3 SER 24 OK 11 99 - 11 - 7524/4.1=3, 7527/1.8=2 Peak 7531 from cnoeabs.peaks (7.62, 4.18, 58.87 ppm; 4.42 A): 2 out of 4 assignments used, quality = 0.69: H MET 27 + HA ARG 25 OK 61 99 - 61 - 6295/3.6=25, 7554=23...(8) H MET 59 + HA ARG 25 OK 21 99 - 21 - 6293/3.6=6, 7530/2.9=6...(4) HD22 ASN 12 - HA ARG 25 lone 8 100 - 8 - 6293/3.6=3, 7530/2.9=2 HE22 GLN 83 - HA ARG 25 lone 2 87 - 2 - Peak 7538 from cnoeabs.peaks (1.00, 4.18, 58.87 ppm; 5.30 A): 6 out of 6 assignments used, quality = 0.94: HG13 ILE 22 + HA ARG 25 OK 57 96 - 60 - ~7546=17, ~7536=14...(12) QG1 VAL 50 + HA ARG 25 OK 47 100 - 47 - 8145/2.9=14, ~8142=8...(11) QD1 LEU 29 + HA ARG 25 OK 38 100 - 38 - 7615/2.9=14, ~7613=11...(9) QG2 ILE 19 + HA ARG 25 OK 32 100 - 32 - 7379/2.9=12, 7375/3.6=5...(10) HG13 ILE 38 + HA ARG 25 OK 25 99 - 25 - ~7868=7, 7535/2.9=5...(8) QG2 VAL 69 + HA ARG 25 OK 18 78 - 23 - 8639/2.9=5, ~8642=4...(6) Peak 7539 from cnoeabs.peaks (1.41, 1.92, 30.13 ppm; 5.27 A): 8 out of 16 assignments used, quality = 0.93: HG2 LYS 80 + HB2 ARG 25 OK 44 92 - 48 - ~2634=5, 7534/4.0=4...(23) HG3 LYS 26 + HB2 ARG 25 OK 43 99 - 44 - 6288/4.4=12, 7534/4.0=7...(14) HG2 LYS 26 + HB2 ARG 25 OK 43 99 - 44 - 6288/4.4=12, 7534/4.0=7...(14) HG2 LYS 80 + HB2 PRO 43 OK 23 48 - 48 - ~8050=7, ~1512=3...(26) HG LEU 35 + HB2 ARG 25 OK 16 99 - 17 - 7534/4.0=4, ~7786=2...(4) HG3 LYS 84 + HB2 ARG 25 OK 14 83 - 17 - 6287/4.4=3, 7534/4.0=2...(4) HG2 LYS 84 + HB2 ARG 25 OK 14 83 - 17 - 6287/4.4=3, 7534/4.0=2...(4) QB ALA 61 + HB2 ARG 25 OK 13 85 - 15 - 7534/4.0=3, 8425/4.4=2 HG2 LYS 26 - HB2 PRO 43 poor 7 56 - 12 - 4.7/6278=3 HG3 LYS 26 - HB2 PRO 43 poor 7 56 - 12 - 4.7/6278=3 QB ALA 61 - HB2 PRO 43 poor 6 43 - 14 - 8424/4.1=3, 8437/1.8=2, ~6811=1 QB ALA 39 - HB2 ARG 25 lone 4 63 - 7 - HG LEU 35 - HB2 PRO 43 lone 3 56 - 6 - QB ALA 39 - HB2 PRO 43 lone 3 30 - 9 - 2.1/7932=2 HG3 LYS 84 - HB2 PRO 43 lone 2 42 - 4 - HG2 LYS 84 - HB2 PRO 43 lone 2 42 - 4 - Peak 7540 from cnoeabs.peaks (1.41, 1.80, 26.99 ppm; 4.49 A): 7 out of 24 assignments used, quality = 0.93: HG2 LYS 26 + HG3 ARG 25 OK 34 99 - 35 - 4.7/6280=5, 7539/2.9=4...(10) HG3 LYS 26 + HG3 ARG 25 OK 34 99 - 35 - 4.7/6280=5, 7539/2.9=4...(10) HG3 LYS 26 + HG2 ARG 25 OK 34 99 - 35 - 4.7/6280=5, 7539/2.9=4...(10) HG2 LYS 26 + HG2 ARG 25 OK 34 99 - 35 - 4.7/6280=5, 7539/2.9=4...(10) HG2 LYS 80 + HG3 ARG 25 OK 30 92 - 32 - 7539/2.9=4, 7534/4.8=3...(12) HG2 LYS 80 + HG2 ARG 25 OK 29 91 - 32 - 7539/2.9=4, 7534/4.8=3...(12) QB ALA 61 + HG2 PRO 11 OK 22 61 - 36 - 1981/2.3=7, ~6806=5...(12) HG2 LYS 84 - HG2 PRO 11 OK 17 59 - 29 - ~68=2, ~52=2, 4.0/2846=2...(20) HG3 LYS 84 - HG2 PRO 11 OK 17 59 - 29 - ~68=2, ~52=2, 4.0/2846=2...(20) HG2 LYS 80 - HG2 PRO 11 OK 15 67 - 23 - ~8940=6, ~2683=1...(8) HG LEU 35 - HG3 ARG 25 OK 13 99 - 13 - 2.1/7786=3, 7534/4.8=2...(5) HG LEU 35 - HG2 ARG 25 OK 13 99 - 13 - 2.1/7786=3, 7534/4.8=2...(5) QB ALA 39 - HG2 PRO 11 OK 11 43 - 26 - ~7934=4, ~70=3, ~7932=3...(10) HG2 LYS 84 - HG3 ARG 25 OK 11 83 - 13 - 7539/2.9=2, ~7539=1, 7534/4.8=1 HG3 LYS 84 - HG3 ARG 25 OK 11 83 - 13 - 7539/2.9=2, ~7539=1, 7534/4.8=1 HG3 LYS 84 - HG2 ARG 25 OK 11 82 - 13 - 7539/2.9=2, ~7539=1, 7534/4.8=1 HG2 LYS 84 - HG2 ARG 25 OK 11 82 - 13 - 7539/2.9=2, ~7539=1, 7534/4.8=1 HG LEU 35 - HG2 PRO 11 poor 8 77 - 10 - 7781/7751=4, 2.1/7786=2, ~8702=1 QB ALA 61 - HG2 ARG 25 lone 7 84 - 9 - 7534/4.8=2, 7539/2.9=1 QB ALA 61 - HG3 ARG 25 lone 7 85 - 9 - 7534/4.8=2, 7539/2.9=1 HG2 LYS 26 - HG2 PRO 11 lone 5 77 - 7 - 4.7/6281=1 HG3 LYS 26 - HG2 PRO 11 lone 5 77 - 7 - 4.7/6281=1 QB ALA 39 - HG3 ARG 25 lone 2 63 - 4 - QB ALA 39 - HG2 ARG 25 lone 2 62 - 4 - Peak 7541 from cnoeabs.peaks (1.41, 3.22, 43.40 ppm; 5.42 A): 7 out of 24 assignments used, quality = 0.94: HG2 LYS 80 + HD2 ARG 65 OK 51 74 - 69 - 2664/3.0=6, 2664/3.0=6...(37) HG3 LYS 26 + HD2 ARG 25 OK 31 100 - 31 - 7539/3.8=6, 7534/6.2=5...(10) HG3 LYS 26 + HD3 ARG 25 OK 31 100 - 31 - 7539/3.8=6, 7534/6.2=5...(10) HG2 LYS 26 + HD3 ARG 25 OK 31 100 - 31 - 7539/3.8=6, 7534/6.2=5...(10) HG2 LYS 26 + HD2 ARG 25 OK 31 100 - 31 - 7539/3.8=6, 7534/6.2=5...(10) HG2 LYS 80 + HD3 ARG 25 OK 28 97 - 29 - 7539/3.8=6, 7540/3.0=3...(10) HG2 LYS 80 + HD2 ARG 25 OK 28 97 - 29 - 7539/3.8=6, 7540/3.0=3...(10) QB ALA 61 - HD2 ARG 65 OK 20 69 - 29 - 8425/6.2=11, 1982/5.2=7...(5) HG LEU 35 - HD2 ARG 25 OK 12 97 - 12 - 7534/6.2=3, ~7786=2...(5) HG LEU 35 - HD3 ARG 25 OK 12 97 - 12 - 7534/6.2=3, ~7786=2...(5) QB ALA 61 - HD2 ARG 25 OK 10 92 - 11 - 7534/6.2=2, 7539/3.8=2 QB ALA 61 - HD3 ARG 25 OK 10 92 - 11 - 7534/6.2=2, 7539/3.8=2 HG2 LYS 84 - HD2 ARG 25 poor 8 73 - 11 - 7539/3.8=2, 7540/3.0=1...(4) HG2 LYS 84 - HD3 ARG 25 poor 8 73 - 11 - 7539/3.8=2, 7540/3.0=1...(4) HG3 LYS 84 - HD3 ARG 25 poor 8 73 - 11 - 7539/3.8=2, 7540/3.0=1...(4) HG3 LYS 84 - HD2 ARG 25 poor 8 73 - 11 - 7539/3.8=2, 7540/3.0=1...(4) HG3 LYS 26 - HD2 ARG 65 lone 8 80 - 10 - 4.7/691=1 HG2 LYS 26 - HD2 ARG 65 lone 8 80 - 10 - 4.7/691=1 HG LEU 35 - HD2 ARG 65 lone 6 74 - 7 - HG2 LYS 84 - HD2 ARG 65 lone 3 52 - 6 - HG3 LYS 84 - HD2 ARG 65 lone 3 52 - 6 - QB ALA 48 - HD2 ARG 65 lone 3 44 - 6 - 8425/6.2=1 QB ALA 48 - HD2 ARG 25 lone 2 63 - 4 - QB ALA 48 - HD3 ARG 25 lone 2 63 - 4 - Peak 7542 from cnoeabs.peaks (1.00, 3.22, 43.40 ppm; 5.48 A): 4 out of 15 assignments used, quality = 0.93: HG13 ILE 22 + HD2 ARG 25 OK 62 100 - 62 - 3.2/7543=18, 3.8/7493=18...(10) HG13 ILE 22 + HD3 ARG 25 OK 62 100 - 62 - 3.2/7543=18, 3.8/7493=18...(10) QG1 VAL 50 + HD2 ARG 25 OK 31 96 - 33 - 8145/6.2=8, 7538/4.8=6...(10) QG1 VAL 50 + HD3 ARG 25 OK 31 96 - 33 - 8145/6.2=8, 7538/4.8=6...(10) QG2 ILE 19 - HD2 ARG 25 OK 22 99 - 22 - 7379/6.2=7, 7538/4.8=4...(7) QG2 ILE 19 - HD3 ARG 25 OK 22 99 - 22 - 7379/6.2=7, 7538/4.8=4...(7) QD1 LEU 29 - HD3 ARG 25 OK 19 99 - 20 - 7615/6.2=8, 7538/4.8=5...(4) QD1 LEU 29 - HD2 ARG 25 OK 19 99 - 20 - 7615/6.2=8, 7538/4.8=5...(4) HG13 ILE 38 - HD3 ARG 25 OK 16 93 - 17 - 7535/6.2=3, 7538/4.8=3...(7) HG13 ILE 38 - HD2 ARG 25 OK 16 93 - 17 - 7535/6.2=3, 7538/4.8=3...(7) HG13 ILE 22 - HD2 ARG 65 poor 9 80 - 11 - 3.2/7492=3, 3.8/7493=2 HG13 ILE 38 - HD2 ARG 65 lone 4 70 - 6 - QG2 ILE 19 - HD2 ARG 65 lone 4 78 - 5 - QG1 VAL 50 - HD2 ARG 65 lone 4 73 - 5 - QD1 LEU 29 - HD2 ARG 65 lone 4 78 - 5 - Peak 7543 from cnoeabs.peaks (0.40, 3.22, 43.40 ppm; 4.48 A): 2 out of 6 assignments used, quality = 0.89: QG2 ILE 22 + HD3 ARG 25 OK 67 100 - 68 - 7492=17, 7546/3.8=16...(11) QG2 ILE 22 + HD2 ARG 25 OK 67 100 - 68 - 7492=17, 7546/3.8=16...(11) QG2 ILE 22 - HD2 ARG 65 poor 9 80 - 11 - 7492=3, 3.2/7493=2 QB ALA 57 - HD3 ARG 25 lone 3 60 - 5 - 7536/6.2=3 QB ALA 57 - HD2 ARG 25 lone 3 60 - 5 - 7536/6.2=3 QB ALA 57 - HD2 ARG 65 lone 2 42 - 4 - Peak 7544 from cnoeabs.peaks (1.01, 1.80, 26.99 ppm; 5.21 A): 5 out of 18 assignments used, quality = 0.94: HG13 ILE 22 + HG3 ARG 25 OK 57 100 - 57 - ~7546=16, ~7543=10...(12) HG13 ILE 22 + HG2 ARG 25 OK 57 100 - 57 - ~7546=16, ~7543=10...(11) QG1 VAL 50 + HG2 ARG 25 OK 33 84 - 39 - 8145/4.8=8, 7538/3.9=5...(11) QG1 VAL 50 + HG3 ARG 25 OK 33 85 - 39 - 8145/4.8=8, 7538/3.9=5...(11) QG2 ILE 19 + HG3 ARG 25 OK 23 93 - 25 - 7379/4.8=8, 7538/3.9=4...(6) QG2 ILE 19 - HG2 ARG 25 OK 23 93 - 25 - 7379/4.8=8, 7538/3.9=4...(6) QD1 LEU 29 - HG3 ARG 25 OK 22 93 - 24 - 7615/4.8=9, 7538/3.9=4...(6) QD1 LEU 29 - HG2 ARG 25 OK 22 93 - 24 - 7615/4.8=9, 7538/3.9=4...(6) QG2 ILE 19 - HG2 PRO 11 OK 20 69 - 29 - ~8566=4, 3.2/7404=4...(8) QG1 VAL 50 - HG2 PRO 11 OK 19 61 - 32 - 2.1/8158=4, 8163/2.3=3...(15) HG13 ILE 38 - HG3 ARG 25 OK 16 81 - 19 - 7535/4.8=4, 7538/3.9=3...(6) HG13 ILE 38 - HG2 ARG 25 OK 15 80 - 19 - 7535/4.8=4, 7538/3.9=3...(6) HG13 ILE 38 - HG2 PRO 11 OK 13 57 - 23 - ~8702=3, ~7907=2...(10) HG13 ILE 22 - HG2 PRO 11 OK 11 79 - 14 - 7485/2.3=2, ~543=1...(5) QD2 LEU 29 - HG3 ARG 25 OK 10 65 - 16 - 7613/4.8=7, 7645/2.9=2...(4) QD2 LEU 29 - HG2 ARG 25 OK 10 65 - 16 - 7613/4.8=7, 7645/2.9=2...(4) QD1 LEU 29 - HG2 PRO 11 poor 9 69 - 13 - 7638/7751=5, ~7645=1 QD2 LEU 29 - HG2 PRO 11 lone 4 45 - 9 - 7641/7751=3, 7645/1.8=1 Peak 7546 from cnoeabs.peaks (0.39, 1.92, 30.13 ppm; 5.76 A): 1 out of 2 assignments used, quality = 0.74: QG2 ILE 22 + HB2 ARG 25 OK 74 99 - 75 - 7536/4.0=23, 3.2/541=17...(12) QG2 ILE 22 - HB2 PRO 43 poor 6 56 - 11 - 3.2/541=3, 7536/6264=2 Peak 7548 from cnoeabs.peaks (3.60, 3.22, 43.40 ppm; 3.76 A): 6 out of 9 assignments used, quality = 0.91: HA ILE 22 + HD2 ARG 25 OK 59 100 - 59 - 7493=16, 7493/1.8=14...(12) HA ILE 22 + HD3 ARG 25 OK 59 100 - 59 - 7493=16, 7493/1.8=14...(12) HA LYS 21 + HD2 ARG 25 OK 20 95 - 21 - 646/3.8=4, 636/3.8=3...(6) HA LYS 21 + HD3 ARG 25 OK 20 95 - 21 - 646/3.8=4, 636/3.8=3...(6) HA ILE 38 + HD2 ARG 25 OK 12 89 - 14 - 646/3.8=3, 6256/6.2=2...(6) HA ILE 38 + HD3 ARG 25 OK 12 89 - 14 - 646/3.8=3, 6256/6.2=2...(6) HA ILE 22 - HD2 ARG 65 lone 6 80 - 7 - 7493=2, 3.2/7492=1 HA ILE 38 - HD2 ARG 65 lone 2 65 - 3 - HA LYS 21 - HD2 ARG 65 lone 2 72 - 2 - Peak 7549 from cnoeabs.peaks (3.61, 1.80, 26.99 ppm; 4.45 A): 4 out of 12 assignments used, quality = 0.97: HA ILE 22 + HG2 ARG 25 OK 67 100 - 67 - 7493/3.0=15, 7493/3.0=15...(11) HA ILE 22 + HG3 ARG 25 OK 67 100 - 67 - 7493/3.0=15, 7493/3.0=15...(11) HA LYS 21 + HG2 ARG 25 OK 47 98 - 48 - 646/2.9=7, 6256/4.8=7...(15) HA LYS 21 + HG3 ARG 25 OK 47 98 - 48 - 646/2.9=7, 6256/4.8=7...(15) HA ILE 38 - HG2 ARG 25 OK 23 95 - 25 - 6256/4.8=5, 646/2.9=5...(7) HA ILE 38 - HG3 ARG 25 OK 23 94 - 25 - 6256/4.8=5, 646/2.9=5...(7) HA LYS 21 - HG2 PRO 11 OK 13 70 - 18 - ~7250=3, 431=2, ~7249=1 HA2 GLY 44 - HG2 ARG 25 OK 11 63 - 17 - 646/2.9=2, 636/2.9=2...(9) HA2 GLY 44 - HG3 ARG 25 OK 11 62 - 17 - 646/2.9=2, 636/2.9=2...(10) HA ILE 22 - HG2 PRO 11 poor 8 74 - 11 - 3.0/6204=1, 541/1.8=1 HA ILE 38 - HG2 PRO 11 lone 6 65 - 10 - ~7886=1, ~7885=1...(4) HA2 GLY 44 - HG2 PRO 11 poor 6 39 - 16 - ~6569=2, 4.9/8070=2...(7) Peak 7556 from cnoeabs.peaks (3.96, 2.10, 17.36 ppm; 3.60 A): 3 out of 6 assignments used, quality = 0.66: HA CYS 54 + QE MET 27 OK 57 100 - 57 - 8263=18, 1800/7582=14...(9) HA GLU 72 + QE MET 27 OK 11 93 - 12 - 2406=2, 8715/3.3=1...(4) HA LYS 37 + QE MET 27 OK 11 87 - 12 - 1878/7582=3, 3.6/6495=2...(4) HA ARG 16 - QE MET 27 poor 10 73 - 13 - 2406=2, 6.3/7564=1...(5) HA GLU 49 - QE MET 27 lone 8 100 - 8 - 1878/7582=1 HA LEU 17 - QE MET 27 lone 7 99 - 8 - 1878/7582=1 Peak 7557 from cnoeabs.peaks (4.05, 2.10, 17.36 ppm; 4.95 A): 6 out of 9 assignments used, quality = 0.88: HB3 SER 24 + QE MET 27 OK 65 99 - 66 - 3.0/8978=21, 7519=15...(16) HA MET 76 + QE MET 27 OK 31 83 - 37 - 2525/3.3=6, 2525/3.3=5...(12) HA PHE 74 + QE MET 27 OK 27 68 - 40 - 5.6/7564=13, 3.7/7565=12...(5) HA THR 30 + QE MET 27 OK 16 81 - 20 - 3.0/7567=6, 8749/7582=4...(4) HA ILE 33 + QE MET 27 OK 12 81 - 15 - 3.0/7564=5, 7626/7627=2 HA ARG 63 + QE MET 27 OK 10 65 - 16 - 3.6/7563=9, ~8491=2 HA ALA 48 - QE MET 27 lone 8 93 - 9 - 2.1/8437=1, 2616=1 HA ALA 79 - QE MET 27 poor 8 81 - 10 - 2616=1 HD3 PRO 11 - QE MET 27 lone 5 73 - 7 - 1.8/7559=2 Peak 7558 from cnoeabs.peaks (3.84, 2.10, 17.36 ppm; 3.42 A): 2 out of 6 assignments used, quality = 0.69: HA3 GLY 58 + QE MET 27 OK 61 100 - 62 - 1.8/7559=22, 3.0/7563=19...(8) HA THR 55 + QE MET 27 OK 19 78 - 25 - 3.0/7566=9, 3.2/8292=6...(6) HA ARG 65 - QE MET 27 lone 8 100 - 8 - ~6882=1 HA GLN 71 - QE MET 27 lone 6 96 - 7 - 8662/7565=1 HB3 SER 86 - QE MET 27 lone 1 89 - 1 - HB2 SER 86 - QE MET 27 lone 1 87 - 1 - Peak 7559 from cnoeabs.peaks (3.70, 2.10, 17.36 ppm; 3.61 A): 3 out of 5 assignments used, quality = 0.73: HA2 GLY 58 + QE MET 27 OK 65 100 - 66 - 1.8/7558=24, 3.0/7563=21...(11) HA ALA 39 + QE MET 27 OK 12 100 - 12 - 2.9/6509=2, 2.1/7938=2...(4) HA GLU 75 + QE MET 27 OK 12 63 - 18 - 3.0/835=3, 3.0/7046=2...(5) HD3 ARG 16 - QE MET 27 poor 7 65 - 10 - 2.9/7564=4, 3.0/835=2 HD2 PRO 11 - QE MET 27 lone 4 89 - 5 - Peak 7560 from cnoeabs.peaks (3.34, 2.10, 17.36 ppm; 4.65 A): 3 out of 5 assignments used, quality = 0.68: HB3 CYS 54 + QE MET 27 OK 57 100 - 57 - 3.0/7556=22, 1.8/7561=21...(5) HB2 ASN 12 + QE MET 27 OK 13 93 - 14 - 4.0/7572=4, 3.5/833=3...(5) HD3 ARG 66 + QE MET 27 OK 13 99 - 13 - 2.9/7563=3, ~8521=2...(4) HB2 HIS 23 - QE MET 27 lone 5 60 - 9 - 4.7/7567=5, 4.0/7565=2 HB3 HIS 23 - QE MET 27 lone 5 60 - 9 - 4.7/7567=5, 4.0/7565=2 Peak 7561 from cnoeabs.peaks (2.91, 2.10, 17.36 ppm; 3.91 A): 4 out of 8 assignments used, quality = 0.69: HB2 CYS 54 + QE MET 27 OK 51 100 - 51 - 3.0/7556=17, 1.8/7560=17...(5) HB3 ASP 73 + QE MET 27 OK 20 90 - 22 - 8733/7582=13...(5) HB2 HIS 68 + QE MET 27 OK 12 85 - 14 - 4.6/7572=9 HB3 HIS 68 + QE MET 27 OK 11 83 - 14 - 4.6/7572=9 HE3 LYS 37 - QE MET 27 lone 6 99 - 6 - 8335/7582=1, 6.5/7556=1 HE2 LYS 80 - QE MET 27 lone 5 100 - 5 - HE3 LYS 80 - QE MET 27 lone 4 99 - 4 - HE2 LYS 21 - QE MET 27 lone 4 100 - 4 - Peak 7562 from cnoeabs.peaks (3.86, 2.53, 32.05 ppm; 4.56 A): 6 out of 32 assignments used, quality = 0.91: HA GLU 56 + HG2 MET 59 OK 51 71 - 72 - 8992/1.8=20, 8991=15...(18) HA3 GLY 58 + HG2 MET 27 OK 35 60 - 59 - ~7559=16, 7558/3.3=14...(10) HA3 GLY 58 + HG3 MET 27 OK 35 59 - 59 - ~7559=16, 7558/3.3=14...(10) HA GLU 40 + HG2 MET 59 OK 26 83 - 31 - 8388/1.8=7, 1915/3.0=5...(7) HA GLU 56 + HG2 MET 27 OK 23 74 - 31 - 8991=6, 8991/1.8=5...(9) HA GLU 56 + HG3 MET 27 OK 22 73 - 31 - 8991=6, 8991/1.8=5...(9) HA GLU 40 - HG2 MET 27 OK 15 86 - 17 - 8991=2, 8991/1.8=2...(4) HA GLU 40 - HG3 MET 27 OK 15 85 - 17 - 8991=2, 8991/1.8=2...(4) HA2 GLY 52 - HG2 MET 59 OK 14 80 - 17 - 8388/1.8=4, 8377/3.4=3...(7) HA3 GLY 58 - HG2 MET 59 OK 14 57 - 24 - 6775/5.0=13, 8388/1.8=4...(5) HA VAL 67 - HG2 MET 59 OK 12 43 - 28 - 1915/3.0=4, 1906/3.0=4...(11) HA ARG 65 - HG2 MET 27 OK 10 70 - 15 - 3.0/6882=5, ~6882=4...(4) HA ARG 65 - HG2 MET 59 OK 10 67 - 15 - 3.0/6882=3, 8388/1.8=2...(5) HA ARG 65 - HG3 MET 27 OK 10 69 - 15 - 3.0/6882=4, ~6882=4...(4) HA LEU 20 - HG3 MET 76 poor 9 65 - 14 - 3.6/7066=4, 382/4.9=3, ~6168=1 HA GLU 56 - HG3 MET 76 lone 8 89 - 9 - 8991=2 HA GLU 40 - HG3 MET 76 lone 7 99 - 7 - HA LEU 20 - HG2 MET 59 poor 6 50 - 12 - 1915/3.0=2, 8388/1.8=2...(6) HA GLU 14 - HG3 MET 76 poor 6 57 - 10 - 4.0/2560=2, 4.0/2560=2...(4) HA3 GLY 58 - HG3 MET 76 lone 6 73 - 8 - 3.6/6779=4 HA GLU 14 - HG2 MET 59 poor 6 43 - 13 - 1915/3.0=2, 8388/1.8=2...(6) HA ARG 65 - HG3 MET 76 lone 6 85 - 7 - 3.0/6882=2 HA2 GLY 52 - HG2 MET 27 lone 5 83 - 6 - ~7567=1, 8201/8290=1 HA2 GLY 52 - HG3 MET 27 lone 5 82 - 6 - ~7567=1, 8201/8290=1 HA2 GLY 52 - HG3 MET 76 lone 5 97 - 5 - ~6667=1 HA LEU 20 - HG2 MET 27 lone 3 53 - 5 - HA LEU 20 - HG3 MET 27 lone 3 52 - 5 - HA VAL 67 - HG3 MET 76 lone 3 57 - 5 - HA GLU 14 - HG2 MET 27 lone 2 46 - 5 - HA GLU 14 - HG3 MET 27 lone 2 45 - 5 - HA VAL 67 - HG2 MET 27 lone 2 46 - 4 - HA VAL 67 - HG3 MET 27 lone 2 45 - 4 - Peak 7563 from cnoeabs.peaks (7.36, 2.10, 17.36 ppm; 3.47 A): 2 out of 3 assignments used, quality = 0.73: H GLY 58 + QE MET 27 OK 67 100 - 67 - 3.6/7582=26, 3.0/7558=17...(13) H GLU 64 + QE MET 27 OK 20 83 - 24 - 3.0/834=4, 6874/3.3=4...(6) HE ARG 66 - QE MET 27 lone 7 73 - 10 - 2.9/7560=3, 8521/3.3=2 Peak 7564 from cnoeabs.peaks (7.24, 2.10, 17.36 ppm; 3.60 A): 2 out of 4 assignments used, quality = 0.45: QE PHE 74 + QE MET 27 OK 36 100 - 36 - 2.2/7565=11, 2.2/7565=10...(9) HD22 ASN 28 + QE MET 27 OK 15 85 - 18 - 5.5/840=10, 8353/7582=2...(5) HE ARG 16 - QE MET 27 lone 9 97 - 10 - 2.9/7559=2, 3.9/835=1 H ILE 33 - QE MET 27 poor 8 73 - 11 - 7691/7566=2, 8353/7582=2...(5) Peak 7565 from cnoeabs.peaks (7.15, 2.10, 17.36 ppm; 3.27 A): 3 out of 5 assignments used, quality = 0.66: H ARG 25 + QE MET 27 OK 33 100 - 34 - 3.6/8978=9, 7530/5.5=5...(12) QD PHE 74 + QE MET 27 OK 30 100 - 30 - 2.2/7564=14, 3.8/8759=4...(6) HZ PHE 74 + QE MET 27 OK 27 100 - 27 - 2.2/7564=14, 8759=4...(4) QD TYR 60 - QE MET 27 lone 7 85 - 9 - 8352/7582=3 HD2 HIS 23 - QE MET 27 lone 5 99 - 5 - Peak 7566 from cnoeabs.peaks (7.95, 2.10, 17.36 ppm; 5.68 A): 2 out of 2 assignments used, quality = 0.72: H THR 55 + QE MET 27 OK 69 100 - 69 - 3.6/7556=25, 4.3/7560=22...(6) H ILE 22 + QE MET 27 OK 11 71 - 16 - 1798/7556=2, 1812/7560=1...(5) Peak 7567 from cnoeabs.peaks (8.18, 2.10, 17.36 ppm; 5.89 A): 8 out of 8 assignments used, quality = 0.94: H SER 24 + QE MET 27 OK 59 87 - 68 - 3.0/8978=25, 4.6/7565=14...(14) H THR 30 + QE MET 27 OK 51 100 - 51 - 3.6/8978=20, 4.5/7568=10...(11) H VAL 53 + QE MET 27 OK 24 90 - 26 - 6692/7566=7, 6680/7556=3...(7) H GLY 52 + QE MET 27 OK 21 96 - 22 - 8260/7566=4, 6662/7556=3...(5) HE22 GLN 71 + QE MET 27 OK 18 99 - 18 - 5.4/7558=2, 8709/1328=1...(6) H ARG 66 + QE MET 27 OK 18 81 - 22 - 5.9/7560=4, 3.6/7558=4...(6) H LYS 84 + QE MET 27 OK 17 96 - 17 - 4.6/7173=3, 8633/7572=1...(5) H LEU 20 + QE MET 27 OK 12 65 - 18 - 4.7/7421=4, 4.7/7425=2...(5) Peak 7568 from cnoeabs.peaks (8.36, 2.10, 17.36 ppm; 4.50 A): 5 out of 5 assignments used, quality = 0.91: H ALA 57 + QE MET 27 OK 70 100 - 70 - 2.9/7582=44, 4.5/7563=21...(10) H LEU 29 + QE MET 27 OK 47 90 - 52 - 4.6/840=21, 3.0/8978=16...(8) H MET 82 + QE MET 27 OK 23 73 - 31 - 4.0/835=4, 7164=4...(12) H VAL 81 + QE MET 27 OK 19 85 - 23 - 1879/7582=4, 4.0/7581=3...(8) H GLU 40 + QE MET 27 OK 12 60 - 20 - 3.6/7559=4, 4.6/6509=2...(5) Peak 7569 from cnoeabs.peaks (7.38, 2.54, 31.84 ppm; 6.18 A): 3 out of 12 assignments used, quality = 0.96: H GLY 58 + HG2 MET 27 OK 73 92 - 80 - 7563/3.3=25, ~7559=22...(14) H GLY 58 + HG3 MET 27 OK 73 92 - 80 - 7563/3.3=25, ~7559=22...(14) H GLY 58 + HG2 MET 59 OK 41 90 - 46 - 6773/5.0=31, 6760/8991=4...(8) HE ARG 66 - HG2 MET 27 OK 31 100 - 31 - 8521/1.8=7, 8521=7...(9) HE ARG 66 - HG3 MET 27 OK 30 100 - 30 - 8521/1.8=7, 8521=6...(8) HE ARG 66 - HG3 MET 76 OK 24 88 - 26 - 8521=6, 3.9/8549=3...(7) HE ARG 66 - HG2 MET 59 OK 14 99 - 14 - 8521=3, 6773/5.0=3 H GLY 58 - HG3 MET 76 OK 12 77 - 16 - 4.5/6779=4, 6787/6794=2 H ALA 45 - HG3 MET 76 poor 9 55 - 17 - 8075/3.0=3, ~8071=3...(5) H ALA 45 - HG2 MET 59 poor 9 67 - 13 - 4.6/1931=2, ~8068=2...(5) H ALA 45 - HG2 MET 27 lone 5 68 - 7 - 8283/8290=1 H ALA 45 - HG3 MET 27 lone 5 68 - 7 - 8283/8290=1 Peak 7570 from cnoeabs.peaks (7.16, 2.54, 31.84 ppm; 5.91 A): 3 out of 20 assignments used, quality = 0.95: H ARG 25 + HG3 MET 27 OK 66 100 - 66 - 7530/4.9=22, 7565/3.3=16...(13) H ARG 25 + HG2 MET 27 OK 66 100 - 66 - 7530/4.9=22, 7565/3.3=16...(13) QD TYR 60 + HG3 MET 76 OK 60 77 - 77 - ~8793=32, ~8790=24...(8) HZ PHE 74 - HG3 MET 27 OK 39 99 - 39 - ~7564=19, 8759/3.3=18...(4) HZ PHE 74 - HG2 MET 27 OK 39 99 - 39 - ~7564=19, 8759/3.3=18...(4) QD PHE 74 - HG3 MET 27 OK 38 99 - 39 - ~7564=19, 7565/3.3=14...(5) QD PHE 74 - HG2 MET 27 OK 37 99 - 38 - ~7564=19, 7565/3.3=14...(4) H ARG 25 - HG3 MET 76 OK 32 89 - 36 - 8792/3.4=13, 6262/3.9=7...(7) H ARG 25 - HG2 MET 59 OK 28 100 - 28 - 7530/5.0=7, 4.6/7550=5...(8) QD TYR 60 - HG3 MET 27 OK 22 92 - 24 - 4.5/6794=7, 3.7/8420=6...(6) QD TYR 60 - HG2 MET 27 OK 22 92 - 24 - 4.5/6794=7, 3.7/8420=6...(6) QD TYR 60 - HG2 MET 59 OK 21 90 - 23 - 4.5/6794=9, 3.7/8420=8 QD PHE 74 - HG3 MET 76 OK 14 86 - 16 - ~8035=6, 8792/3.4=3 HD2 HIS 23 - HG3 MET 27 lone 9 100 - 9 - 7565/3.3=2 HD2 HIS 23 - HG2 MET 27 lone 9 100 - 9 - 7565/3.3=2 HD2 HIS 23 - HG3 MET 76 lone 9 89 - 10 - 9017/3.0=3, 8792/3.4=2 HZ PHE 74 - HG3 MET 76 lone 7 87 - 8 - 8792/3.4=2, 9005/3.9=1 QD PHE 74 - HG2 MET 59 lone 7 98 - 7 - HZ PHE 74 - HG2 MET 59 lone 6 98 - 6 - HD2 HIS 23 - HG2 MET 59 lone 5 100 - 5 - Peak 7572 from cnoeabs.peaks (8.56, 2.10, 17.36 ppm; 5.18 A): 3 out of 3 assignments used, quality = 0.74: H VAL 69 + QE MET 27 OK 61 100 - 62 - 4.0/8608=17, 8630=16...(16) H LEU 35 + QE MET 27 OK 19 100 - 19 - 3.0/1074=5, 4.7/7789=3...(5) H ASN 12 + QE MET 27 OK 16 98 - 16 - 4.0/7560=5, 5.7/833=3...(4) Peak 7576 from cnoeabs.peaks (1.00, 4.33, 55.21 ppm; 5.48 A): 3 out of 12 assignments used, quality = 0.95: QD1 LEU 29 + HA MET 27 OK 83 100 - 83 - 7611/2.9=18, ~7610=18...(17) HG13 ILE 38 + HA MET 27 OK 48 97 - 49 - 7579/3.0=8, 7584/3.6=6...(18) QG2 VAL 69 + HA MET 27 OK 43 68 - 64 - 8644/3.6=21, 8608/5.4=9...(14) QD1 LEU 29 - HA GLU 64 OK 20 62 - 32 - 2.1/7625=5, 7623=3...(16) HG13 ILE 22 - HA MET 27 OK 20 99 - 19 - 7574/2.9=4, 7579/3.0=3...(7) QG2 ILE 19 - HA MET 27 OK 18 100 - 18 - 7574/2.9=3, 7579/3.0=3...(6) QG1 VAL 50 - HA MET 27 OK 15 99 - 15 - 7574/2.9=3, 7584/3.6=2...(4) QG2 VAL 69 - HA GLU 64 OK 12 35 - 33 - 8637/3.0=6, 2.1/2329=4...(13) QG2 ILE 19 - HA GLU 64 poor 7 62 - 11 - 4.1/6157=3, 4.0/6142=2 HG13 ILE 38 - HA GLU 64 poor 7 58 - 11 - 1325/3.6=2 QG1 VAL 50 - HA GLU 64 lone 4 59 - 6 - HG13 ILE 22 - HA GLU 64 lone 3 59 - 6 - 4.6/6197=2 Peak 7577 from cnoeabs.peaks (1.86, 2.13, 35.33 ppm; 4.83 A): 3 out of 10 assignments used, quality = 0.94: HB3 GLU 64 + HB2 MET 27 OK 65 99 - 65 - 2119/3.0=10, 3.0/802=9...(21) HB2 LEU 29 + HB2 MET 27 OK 59 92 - 65 - 3.0/8976=15, 3.1/7578=14...(14) HG LEU 29 + HB2 MET 27 OK 56 89 - 63 - 2.1/7578=17, 2.1/7578=14...(12) HB3 GLU 56 - HB2 MET 27 OK 14 71 - 20 - 3.0/1840=4, ~8991=3...(7) HB3 GLU 72 - HB2 MET 27 OK 13 95 - 13 - 2.9/2406=2, ~8715=2...(4) HB3 LYS 84 - HB2 MET 27 lone 8 97 - 8 - HB3 ARG 66 - HB2 MET 27 lone 5 100 - 5 - HB2 GLN 71 - HB2 MET 27 lone 2 89 - 2 - HB3 PRO 11 - HB2 MET 27 lone 2 65 - 3 - HB2 HIS 4 - HB2 MET 27 lone 2 99 - 2 - Peak 7578 from cnoeabs.peaks (1.02, 2.13, 35.33 ppm; 4.00 A): 3 out of 6 assignments used, quality = 0.83: QD2 LEU 29 + HB2 MET 27 OK 56 81 - 70 - 7608/4.2=13, 7579/1.8=10...(17) QD1 LEU 29 + HB2 MET 27 OK 47 83 - 57 - 7579/1.8=13, 3.9/8976=9...(13) HG13 ILE 38 + HB2 MET 27 OK 26 65 - 40 - 7579/1.8=7, 3.0/807=5...(15) HG13 ILE 22 - HB2 MET 27 lone 10 98 - 10 - 7579/1.8=3, 7574/4.0=2 QG2 ILE 19 - HB2 MET 27 lone 8 83 - 10 - 7579/1.8=2, 7574/4.0=2 QG1 VAL 50 - HB2 MET 27 lone 6 71 - 8 - 7579/1.8=2, 7574/4.0=1 Peak 7579 from cnoeabs.peaks (1.01, 2.03, 35.33 ppm; 4.00 A): 4 out of 6 assignments used, quality = 0.82: QD1 LEU 29 + HB3 MET 27 OK 53 93 - 57 - 7578/1.8=12, ~7578=9...(14) QD2 LEU 29 + HB3 MET 27 OK 41 65 - 63 - 7578/1.8=14, 7608/4.2=11...(15) HG13 ILE 38 + HB3 MET 27 OK 29 81 - 37 - 7578/1.8=6, 3.0/815=6...(12) HG13 ILE 22 + HB3 MET 27 OK 11 100 - 11 - 7578/1.8=2, 7574/4.0=2...(4) QG2 ILE 19 - HB3 MET 27 lone 9 93 - 10 - 7578/1.8=2, 7574/4.0=2 QG1 VAL 50 - HB3 MET 27 lone 7 85 - 8 - 7574/4.0=1, 7578/1.8=1 Peak 7580 from cnoeabs.peaks (0.98, 2.54, 31.84 ppm; 4.65 A): 4 out of 28 assignments used, quality = 0.98: QG2 VAL 69 + HG3 MET 27 OK 65 97 - 68 - 8644/4.9=18, 8608/3.3=16...(17) QG2 VAL 69 + HG2 MET 27 OK 65 96 - 68 - 8644/4.9=18, 8608/3.3=16...(17) QD1 LEU 29 + HG3 MET 27 OK 64 96 - 68 - 2.1/7628=15, ~7628=11...(14) QD1 LEU 29 + HG2 MET 27 OK 64 95 - 68 - 2.1/7628=15, ~7628=11...(14) HG13 ILE 38 - HG3 MET 27 OK 43 100 - 44 - 7581/3.3=5, 2.1/7902=4...(19) HG13 ILE 38 - HG2 MET 27 OK 43 100 - 44 - 7581/3.3=5, ~7902=5...(19) QG2 ILE 19 - HG3 MET 76 OK 16 81 - 19 - 7384/3.9=6, 9058/3.0=3...(5) QD1 LEU 29 - HG2 MET 59 OK 13 93 - 13 - 7611/5.0=4, 2.1/7628=3, ~7645=2 QG2 ILE 19 - HG3 MET 27 OK 12 96 - 13 - 7584/4.9=1, 7576/4.1=1...(4) QG1 VAL 50 - HG3 MET 76 OK 12 86 - 14 - 8164/3.0=3, ~8031=3...(5) QG2 ILE 19 - HG2 MET 27 OK 12 95 - 12 - 7584/4.9=1, 7576/4.1=1...(4) QG2 VAL 69 - HG2 MET 59 poor 10 94 - 10 - 8620=2, 8644/824=1 QG1 VAL 50 - HG3 MET 27 lone 10 99 - 10 - 7584/4.9=1 QG1 VAL 50 - HG2 MET 27 lone 10 99 - 10 - 7584/4.9=1 HG13 ILE 38 - HG3 MET 76 poor 10 87 - 11 - 7455/4.9=1 QG1 VAL 81 - HG3 MET 27 poor 9 73 - 12 - 7581/3.3=4, ~8615=1, 7584/4.9=1 QG1 VAL 81 - HG2 MET 27 poor 8 73 - 11 - 7581/3.3=4, ~8615=1, 7584/4.9=1 HG13 ILE 22 - HG3 MET 76 poor 8 61 - 13 - 570/3.0=2, ~578=1...(4) QD1 LEU 29 - HG3 MET 76 lone 7 81 - 9 - 2.1/7628=2, 7624/3.9=1 HG13 ILE 22 - HG3 MET 27 lone 7 76 - 9 - 7579/2.8=1, 7576/4.1=1 HG13 ILE 22 - HG2 MET 27 lone 6 76 - 8 - 7579/2.8=1, 7576/4.1=1 QG2 ILE 19 - HG2 MET 59 lone 6 93 - 7 - QG1 VAL 50 - HG2 MET 59 lone 6 97 - 6 - QG2 VAL 69 - HG3 MET 76 lone 6 82 - 7 - 8620=1 HG13 ILE 38 - HG2 MET 59 lone 5 98 - 5 - ~7902=1 QG1 VAL 81 - HG2 MET 59 lone 5 71 - 7 - QG1 VAL 81 - HG3 MET 76 lone 2 59 - 4 - HG13 ILE 22 - HG2 MET 59 lone 2 73 - 3 - Peak 7581 from cnoeabs.peaks (0.97, 2.10, 17.36 ppm; 2.57 A): 4 out of 7 assignments used, quality = 0.65: QG2 VAL 69 + QE MET 27 OK 37 100 - 37 - 8608=10, 2.1/8615=5...(13) QG1 VAL 69 + QE MET 27 OK 24 83 - 29 - 2.1/8608=8, 8615=5...(9) QD1 LEU 29 + QE MET 27 OK 17 76 - 22 - 2.1/7627=6, 3.9/8978=4...(6) HG13 ILE 38 + QE MET 27 OK 12 90 - 13 - 3.0/835=2, 1320=1...(4) QG1 VAL 81 - QE MET 27 lone 9 95 - 10 - 8340/7582=1 QG2 ILE 19 - QE MET 27 lone 3 76 - 3 - QG1 VAL 50 - QE MET 27 lone 2 87 - 3 - Peak 7582 from cnoeabs.peaks (0.43, 2.10, 17.36 ppm; 3.04 A): 1 out of 1 assignment used, quality = 0.50: QB ALA 57 + QE MET 27 OK 50 100 - 50 - 8336=14, 3.6/7563=12...(11) Peak 7586 from cnoeabs.peaks (0.99, 4.89, 51.74 ppm; 4.08 A): 4 out of 6 assignments used, quality = 0.94: QD1 LEU 29 + HA ASN 28 OK 85 100 - 85 - 4.4/6340=28, 2.1/7619=20...(11) HG13 ILE 38 + HA ASN 28 OK 37 100 - 37 - 7894/3.0=6, 6349/3.6=5...(15) QG2 VAL 69 + HA ASN 28 OK 37 85 - 43 - 8644/2.9=16, ~7601=6...(11) QG2 ILE 19 + HA ASN 28 OK 10 100 - 10 - 6349/3.6=3, 7584/2.9=2...(4) QG1 VAL 50 - HA ASN 28 lone 9 100 - 9 - 6349/3.6=2, 7584/2.9=2, ~7585=1 HG13 ILE 22 - HA ASN 28 lone 4 92 - 4 - 6349/3.6=1 Peak 7587 from cnoeabs.peaks (0.96, 3.02, 37.41 ppm; 4.78 A): 4 out of 18 assignments used, quality = 0.94: QG2 VAL 69 + HB2 ASN 28 OK 69 97 - 71 - 8644/3.9=22, 4.0/8628=15...(14) QG1 VAL 69 + HB2 ASN 28 OK 60 98 - 62 - 4.0/8628=15, 8641/3.5=11...(12) HG13 ILE 38 + HB2 ASN 28 OK 32 65 - 49 - 2.1/7588=9, ~7589=9...(12) QG2 VAL 69 + HB3 ASN 12 OK 23 86 - 27 - 4.0/8628=10, 2322/4.0=4...(6) QG1 VAL 69 - HB3 ASN 12 OK 20 88 - 23 - 4.0/8628=10, 3.2/7602=4...(6) QG1 VAL 81 - HB2 ASN 28 OK 18 100 - 18 - 2742/4.3=5, 7590/1.8=3...(5) QG2 VAL 69 - HB2 TYR 60 OK 17 50 - 33 - 8446/4.7=9, 8639/2.5=5...(10) QG1 VAL 69 - HB2 TYR 60 OK 16 52 - 31 - 8446/4.7=9, 8642/2.5=5...(8) QG1 VAL 81 - HB3 ASN 12 poor 10 92 - 10 - 8890/3.0=4, 4.1/854=2 QG2 VAL 81 - HB2 ASN 28 poor 10 73 - 13 - 2748/4.3=2, 4.1/854=2, ~7590=2 QG1 VAL 81 - HB2 TYR 60 poor 9 55 - 16 - 8446/4.7=4, 8332/1876=2...(6) QG2 VAL 81 - HB3 ASN 12 lone 5 62 - 8 - ~8890=3, 4.1/854=2 QG2 VAL 81 - HB2 TYR 60 poor 5 34 - 14 - 8446/4.7=3, 8332/1876=2...(6) HG13 ILE 38 - HB2 TYR 60 poor 4 30 - 15 - 8446/4.7=3, ~7868=2...(6) QG1 VAL 50 - HB2 ASN 28 lone 4 60 - 7 - 7584/3.9=1, 7590/1.8=1 HG13 ILE 38 - HB3 ASN 12 lone 3 55 - 6 - 2.1/7588=1 QG1 VAL 50 - HB2 TYR 60 lone 2 27 - 9 - ~8142=4, 8145/2.5=2, 8446/4.7=1 QG1 VAL 50 - HB3 ASN 12 lone 1 50 - 2 - Peak 7588 from cnoeabs.peaks (0.57, 3.02, 37.41 ppm; 4.32 A): 5 out of 9 assignments used, quality = 0.91: QG1 VAL 67 + HB2 ASN 28 OK 74 87 - 85 - 8574=22, 7593/3.5=20...(15) QD1 ILE 38 + HB2 ASN 28 OK 40 100 - 39 - 7903/1.8=9, 7593/3.5=6...(10) QG1 VAL 67 + HB3 ASN 12 OK 27 75 - 36 - 8574=9, 8570/3.0=7...(10) QG1 VAL 67 + HB2 TYR 60 OK 12 42 - 28 - 9037/4.0=17, 8574=7...(5) QD1 LEU 35 + HB2 ASN 28 OK 11 76 - 15 - 7589/1.8=4, 7596/3.5=4...(4) QD1 ILE 38 - HB2 TYR 60 poor 6 55 - 11 - 7868/2.5=3, ~7863=1...(4) QD1 ILE 38 - HB3 ASN 12 lone 6 92 - 6 - 7871/4.3=2 QD1 LEU 35 - HB3 ASN 12 lone 5 64 - 8 - 1107/4.0=4 QD1 LEU 35 - HB2 TYR 60 poor 4 35 - 10 - ~7805=3, 7808/2.5=2, ~8414=1 Peak 7589 from cnoeabs.peaks (0.59, 2.75, 37.41 ppm; 4.39 A): 2 out of 3 assignments used, quality = 0.94: QG1 VAL 67 + HB3 ASN 28 OK 89 100 - 89 - 8564=25, 7596/3.5=23...(14) QD1 ILE 38 + HB3 ASN 28 OK 44 93 - 48 - 7903=10, 2.1/7894=8...(11) QD1 LEU 35 - HB3 ASN 28 OK 20 99 - 20 - 7596/3.5=4, 7593/3.5=3...(5) Peak 7590 from cnoeabs.peaks (0.97, 2.75, 37.41 ppm; 4.93 A): 4 out of 7 assignments used, quality = 0.97: QG2 VAL 69 + HB3 ASN 28 OK 76 100 - 76 - 8644/3.9=24, 4.0/7605=17...(13) QG1 VAL 69 + HB3 ASN 28 OK 59 90 - 65 - 4.0/7605=17, 3.2/7601=16...(15) QD1 LEU 29 + HB3 ASN 28 OK 51 65 - 77 - ~7619=20, ~7622=20...(11) HG13 ILE 38 + HB3 ASN 28 OK 45 83 - 54 - 2.1/7589=13, 7894=10...(12) QG1 VAL 81 - HB3 ASN 28 OK 20 98 - 21 - 2742/4.3=5, 4.1/861=4...(6) QG1 VAL 50 - HB3 ASN 28 lone 7 78 - 9 - 7584/3.9=2, 6349/4.3=2 QG2 ILE 19 - HB3 ASN 28 lone 7 65 - 10 - 6349/4.3=2, 7584/3.9=2 Peak 7597 from cnoeabs.peaks (5.07, 3.02, 37.41 ppm; 3.85 A): 3 out of 3 assignments used, quality = 0.86: HA HIS 68 + HB2 ASN 28 OK 77 100 - 78 - 7598/1.8=35, 8598=25...(12) HA HIS 68 + HB3 ASN 12 OK 31 91 - 34 - 8598=11, 3.6/8628=7...(10) HA HIS 68 + HB2 TYR 60 OK 11 54 - 20 - 8598=7, 3.6/8628=3...(7) Peak 7598 from cnoeabs.peaks (5.07, 2.75, 37.41 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.70: HA HIS 68 + HB3 ASN 28 OK 70 100 - 70 - 7597/1.8=26, 7600/3.5=20...(12) Peak 7601 from cnoeabs.peaks (4.32, 2.75, 37.41 ppm; 4.89 A): 2 out of 4 assignments used, quality = 0.79: HA VAL 69 + HB3 ASN 28 OK 60 85 - 71 - 3.0/7605=20, ~8628=14...(15) HA MET 27 + HB3 ASN 28 OK 47 97 - 48 - 3.6/855=40, 7602/1.8=7...(4) HA GLU 64 - HB3 ASN 28 poor 10 97 - 10 - 6314/3.9=6, 7602/1.8=2 HA ASP 18 - HB3 ASN 28 lone 3 63 - 4 - Peak 7602 from cnoeabs.peaks (4.33, 3.02, 37.41 ppm; 5.18 A): 3 out of 18 assignments used, quality = 0.92: HA VAL 69 + HB2 ASN 28 OK 78 99 - 79 - 3.0/8628=21, 7601/1.8=20...(15) HA MET 27 + HB2 ASN 28 OK 51 100 - 51 - 800/3.9=36, 7601/1.8=16...(4) HA VAL 69 + HB3 ASN 12 OK 32 89 - 35 - 3.0/8628=13, ~82=7...(8) HA MET 27 - HB3 ASN 12 OK 18 92 - 19 - 3.6/6321=10, 793/3.5=3...(5) HA GLU 64 - HB2 ASN 28 OK 13 100 - 13 - 6314/3.9=6, 7601/1.8=3 HA GLU 64 - HB2 TYR 60 OK 13 56 - 23 - ~8396=9, ~6858=6...(4) HA VAL 69 - HB2 TYR 60 OK 12 53 - 23 - 3.0/8628=6, ~8639=4...(8) HA MET 27 - HB2 TYR 60 poor 7 55 - 13 - 3.6/6321=6, ~8410=3 HB2 SER 24 - HB2 ASN 28 lone 5 63 - 7 - 6314/3.9=2, 7527/7588=2 HA ASP 18 - HB2 ASN 28 lone 4 89 - 5 - HA GLU 64 - HB3 ASN 12 lone 4 92 - 5 - HB2 SER 24 - HB2 TYR 60 lone 2 28 - 8 - ~626=2, 620/2.5=1, ~614=1 HA ASP 18 - HB3 ASN 12 lone 2 77 - 3 - HA LYS 84 - HB2 ASN 28 lone 2 65 - 3 - HA LYS 84 - HB3 ASN 12 lone 2 55 - 4 - HB2 SER 24 - HB3 ASN 12 lone 2 53 - 3 - HA ASP 18 - HB2 TYR 60 lone 1 44 - 3 - HA LYS 84 - HB2 TYR 60 lone 1 30 - 3 - Peak 7605 from cnoeabs.peaks (8.57, 2.75, 37.41 ppm; 4.98 A): 3 out of 3 assignments used, quality = 0.91: H VAL 69 + HB3 ASN 28 OK 83 100 - 84 - 3.6/7598=38, 8627=28...(10) H ASN 12 + HB3 ASN 28 OK 36 95 - 39 - 6020/1.8=11, ~76=9...(6) H LEU 35 + HB3 ASN 28 OK 15 99 - 15 - 4.7/7589=4, 6438/7589=2...(6) Peak 7607 from cnoeabs.peaks (8.57, 1.04, 23.90 ppm; 4.16 A): 3 out of 3 assignments used, quality = 0.85: H LEU 35 + QD2 LEU 29 OK 65 99 - 66 - 4.7/7643=21, 6434=10...(13) H VAL 69 + QD2 LEU 29 OK 49 100 - 49 - 9001/3.9=11, 4.0/7645=9...(13) H ASN 12 + QD2 LEU 29 OK 16 95 - 17 - 7694/7641=3, 7609/2.1=3...(4) Peak 7608 from cnoeabs.peaks (8.93, 1.04, 23.90 ppm; 5.23 A): 1 out of 1 assignment used, quality = 0.97: H ASN 28 + QD2 LEU 29 OK 97 100 - 97 - 7585=36, 2.9/7622=32...(19) Peak 7609 from cnoeabs.peaks (8.56, 1.00, 25.41 ppm; 5.72 A): 3 out of 3 assignments used, quality = 0.94: H LEU 35 + QD1 LEU 29 OK 78 100 - 78 - 4.7/7639=25, 7607/2.1=24...(13) H VAL 69 + QD1 LEU 29 OK 61 100 - 61 - 7607/2.1=18, 9001/3.9=17...(18) H ASN 12 + QD1 LEU 29 OK 26 100 - 26 - 7607/2.1=6, 7694/7638=6...(6) Peak 7610 from cnoeabs.peaks (7.62, 1.04, 23.90 ppm; 5.00 A): 3 out of 4 assignments used, quality = 0.86: H MET 27 + QD2 LEU 29 OK 78 100 - 79 - 4.7/7608=24, 7574=20...(13) H MET 59 + QD2 LEU 29 OK 28 97 - 29 - 7611/2.1=7, 6771/4.4=4...(12) HD22 ASN 12 + QD2 LEU 29 OK 13 98 - 13 - 7611/2.1=4, 5.7/7607=3 HE22 GLN 83 - QD2 LEU 29 lone 4 78 - 5 - 7611/2.1=1 Peak 7611 from cnoeabs.peaks (7.62, 1.00, 25.41 ppm; 5.93 A): 3 out of 4 assignments used, quality = 0.87: H MET 27 + QD1 LEU 29 OK 76 99 - 77 - 7610/2.1=30, 4.7/7584=14...(14) H MET 59 + QD1 LEU 29 OK 33 99 - 33 - 7610/2.1=11, 6771/4.4=5...(10) HD22 ASN 12 + QD1 LEU 29 OK 16 100 - 16 - 7610/2.1=5, 5.7/7609=4 HE22 GLN 83 - QD1 LEU 29 lone 5 87 - 6 - 7610/2.1=1 Peak 7612 from cnoeabs.peaks (7.23, 1.04, 23.90 ppm; 3.31 A): 3 out of 5 assignments used, quality = 0.64: QE PHE 74 + QD2 LEU 29 OK 41 100 - 42 - 2.2/7613=9, 2.2/7613=9...(9) H ILE 33 + QD2 LEU 29 OK 23 65 - 35 - 4.0/7641=15, 7614/2.1=6...(8) HD22 ASN 28 + QD2 LEU 29 OK 20 78 - 26 - 4.3/7622=10, 5.5/7608=8...(5) H ALA 61 - QD2 LEU 29 lone 6 65 - 10 - 7804/7643=2 HE ARG 16 - QD2 LEU 29 lone 4 99 - 4 - Peak 7613 from cnoeabs.peaks (7.16, 1.04, 23.90 ppm; 3.36 A): 3 out of 5 assignments used, quality = 0.74: H ARG 25 + QD2 LEU 29 OK 39 100 - 40 - 3.6/903=8, 7615/2.1=7...(12) QD PHE 74 + QD2 LEU 29 OK 36 96 - 37 - 2.2/7612=14, 7615/2.1=6...(11) HZ PHE 74 + QD2 LEU 29 OK 34 97 - 35 - 2.2/7612=14, 7615/2.1=6...(8) QD TYR 60 - QD2 LEU 29 lone 7 97 - 7 - 4.5/7612=1, 7615/2.1=1 HD2 HIS 23 - QD2 LEU 29 lone 7 100 - 6 - 7506/2.1=2 Peak 7614 from cnoeabs.peaks (7.24, 1.00, 25.41 ppm; 4.52 A): 3 out of 4 assignments used, quality = 0.86: QE PHE 74 + QD1 LEU 29 OK 58 100 - 58 - 7612/2.1=21, 2.2/7615=11...(13) H ILE 33 + QD1 LEU 29 OK 46 73 - 63 - 4.0/7638=32, 7612/2.1=12...(10) HD22 ASN 28 + QD1 LEU 29 OK 36 85 - 42 - 4.3/7620=19, 7612/2.1=10...(7) HE ARG 16 - QD1 LEU 29 lone 7 97 - 7 - 7612/2.1=2 Peak 7615 from cnoeabs.peaks (7.16, 1.00, 25.41 ppm; 4.19 A): 4 out of 5 assignments used, quality = 0.94: H ARG 25 + QD1 LEU 29 OK 63 100 - 63 - 7613/2.1=14, 3.6/895=10...(12) QD PHE 74 + QD1 LEU 29 OK 55 99 - 56 - 7613/2.1=13, 2.2/7614=13...(9) HZ PHE 74 + QD1 LEU 29 OK 55 99 - 56 - 2.2/7614=13, 7613/2.1=12...(9) HD2 HIS 23 + QD1 LEU 29 OK 16 100 - 16 - 7506=4, 7613/2.1=2, 6.0/6229=1 QD TYR 60 - QD1 LEU 29 lone 9 92 - 9 - 7613/2.1=2 Peak 7616 from cnoeabs.peaks (7.26, 1.59, 42.32 ppm; 5.45 A): 3 out of 5 assignments used, quality = 0.90: H ILE 33 + HB3 LEU 29 OK 71 100 - 71 - 4.0/7636=37, 5.0/7635=17...(10) QE PHE 74 + HB3 LEU 29 OK 45 81 - 56 - 8762/3.1=17, ~7613=10...(12) HD22 ASN 28 + HB3 LEU 29 OK 40 100 - 40 - 4.3/7618=25, 7614/3.1=6...(5) H ALA 79 - HB3 LEU 29 poor 10 63 - 16 - 4.3/7635=5, 1012/7636=2...(4) HE ARG 63 - HB3 LEU 29 lone 8 98 - 8 - 1012/7636=2 Peak 7617 from cnoeabs.peaks (4.89, 1.85, 42.32 ppm; 5.38 A): 1 out of 1 assignment used, quality = 0.93: HA ASN 28 + HB2 LEU 29 OK 93 100 - 93 - 6340/4.1=45, 7619/3.0=34...(9) Peak 7618 from cnoeabs.peaks (4.89, 1.59, 42.32 ppm; 6.09 A): 1 out of 1 assignment used, quality = 0.97: HA ASN 28 + HB3 LEU 29 OK 97 100 - 98 - 6340/4.1=49, 7617/1.8=47...(10) Peak 7619 from cnoeabs.peaks (4.89, 1.85, 27.00 ppm; 5.48 A): 1 out of 1 assignment used, quality = 0.95: HA ASN 28 + HG LEU 29 OK 95 100 - 95 - 6340/4.9=40, 7617/3.0=36...(9) Peak 7620 from cnoeabs.peaks (4.88, 1.00, 25.41 ppm; 5.38 A): 1 out of 2 assignments used, quality = 0.91: HA ASN 28 + QD1 LEU 29 OK 91 95 - 96 - 6340/4.4=41, 7622/2.1=38...(11) HA MET 42 - QD1 LEU 29 lone 4 63 - 7 - 7622/2.1=3, ~8043=1 Peak 7621 from cnoeabs.peaks (5.26, 1.00, 25.41 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.68: HG SER 24 + QD1 LEU 29 OK 68 99 - 69 - 2.8/7624=19, 2.8/7623=17...(11) Peak 7622 from cnoeabs.peaks (4.88, 1.04, 23.90 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.83: HA ASN 28 + QD2 LEU 29 OK 83 90 - 92 - 6340/4.4=37, 7620/2.1=35...(10) HA MET 42 - QD2 LEU 29 lone 6 71 - 9 - 3.7/8031=2, 7620/2.1=2 Peak 7623 from cnoeabs.peaks (4.35, 1.00, 25.41 ppm; 3.94 A): 6 out of 7 assignments used, quality = 0.94: HB2 SER 24 + QD1 LEU 29 OK 74 100 - 75 - 2.8/7621=20, 7526=16...(16) HA MET 27 + QD1 LEU 29 OK 46 73 - 63 - 7625/2.1=10, 3.0/7579=9...(17) HA VAL 69 + QD1 LEU 29 OK 31 92 - 34 - 7625/2.1=6, ~7607=6...(11) HA GLU 64 + QD1 LEU 29 OK 15 76 - 20 - 7625/2.1=3, 3.0/896=2...(10) HA LYS 84 + QD1 LEU 29 OK 14 100 - 14 - 7625/2.1=2, 3.0/901=2...(4) HA ASP 18 + QD1 LEU 29 OK 10 99 - 10 - 3.6/6147=2, 4.6/327=1 HB3 SER 46 - QD1 LEU 29 lone 2 99 - 2 - Peak 7624 from cnoeabs.peaks (4.06, 1.00, 25.41 ppm; 4.20 A): 3 out of 6 assignments used, quality = 0.93: HB3 SER 24 + QD1 LEU 29 OK 79 100 - 79 - 2.8/7621=23, 7528=16...(16) HA ILE 33 + QD1 LEU 29 OK 48 60 - 80 - 3.2/7638=33, ~7641=18...(18) HA THR 30 + QD1 LEU 29 OK 35 60 - 59 - ~6359=13, 3.0/6358=13...(12) HA MET 76 - QD1 LEU 29 lone 7 96 - 8 - 7626/2.1=1 HA ALA 48 - QD1 LEU 29 lone 5 78 - 6 - HA ALA 79 - QD1 LEU 29 lone 5 60 - 8 - 2615/4.4=1, 7626/2.1=1 Peak 7625 from cnoeabs.peaks (4.34, 1.04, 23.90 ppm; 3.77 A): 5 out of 7 assignments used, quality = 0.93: HB2 SER 24 + QD2 LEU 29 OK 61 89 - 69 - ~7621=12, 3.0/903=12...(15) HA MET 27 + QD2 LEU 29 OK 61 96 - 64 - 3.6/7608=16, 2.9/7610=12...(15) HA VAL 69 + QD2 LEU 29 OK 38 100 - 38 - 3.0/7645=10, 3.0/7607=9...(9) HA GLU 64 + QD2 LEU 29 OK 21 97 - 21 - 7623/2.1=2, 3.0/904=2...(8) HA LYS 84 + QD2 LEU 29 OK 12 90 - 13 - 7623/2.1=2, 3.0/909=2 HA ASP 18 - QD2 LEU 29 lone 7 99 - 7 - 7623/2.1=2 HB3 SER 46 - QD2 LEU 29 lone 1 83 - 2 - Peak 7626 from cnoeabs.peaks (4.05, 1.04, 23.90 ppm; 4.24 A): 3 out of 9 assignments used, quality = 0.96: HB3 SER 24 + QD2 LEU 29 OK 77 99 - 79 - ~7621=16, 7624/2.1=16...(18) HA ILE 33 + QD2 LEU 29 OK 65 81 - 80 - 3.2/7641=30, ~7638=20...(17) HA THR 30 + QD2 LEU 29 OK 51 81 - 64 - 3.0/6359=23, 3.2/7644=10...(12) HA PHE 74 - QD2 LEU 29 OK 18 68 - 27 - 3.7/7613=9, 5.6/7612=8...(4) HA MET 76 - QD2 LEU 29 lone 8 83 - 10 - 7624/2.1=1, 3.9/7628=1 HA ALA 79 - QD2 LEU 29 lone 8 81 - 9 - 2615/4.4=2, 2615/902=1 HA ALA 48 - QD2 LEU 29 lone 6 93 - 7 - HD3 PRO 11 - QD2 LEU 29 lone 6 73 - 8 - 2.3/7645=2, 1013/7641=1 HA ARG 63 - QD2 LEU 29 lone 3 65 - 5 - Peak 7627 from cnoeabs.peaks (2.10, 1.04, 23.90 ppm; 3.32 A): 4 out of 10 assignments used, quality = 0.82: QE MET 27 + QD2 LEU 29 OK 49 100 - 49 - 8978/3.9=7, 7581/2.1=7...(15) HB ILE 38 + QD2 LEU 29 OK 40 99 - 41 - 7910/7643=6, 3.2/7642=6...(15) HB2 MET 27 + QD2 LEU 29 OK 34 63 - 55 - 4.2/7608=10, 4.0/7610=7...(15) HB2 MET 82 + QD2 LEU 29 OK 10 98 - 10 - 4.0/902=3, 2758/4.4=2 HB2 LEU 41 - QD2 LEU 29 lone 8 95 - 8 - HB3 MET 82 - QD2 LEU 29 lone 7 73 - 9 - 4.0/902=3, 2767/4.4=2 HB3 GLU 75 - QD2 LEU 29 lone 6 93 - 7 - HB3 GLU 13 - QD2 LEU 29 lone 3 96 - 3 - HB3 PRO 43 - QD2 LEU 29 lone 2 76 - 3 - HG3 GLU 13 - QD2 LEU 29 lone 1 65 - 2 - Peak 7628 from cnoeabs.peaks (2.54, 1.04, 23.90 ppm; 4.51 A): 4 out of 6 assignments used, quality = 0.94: HG3 MET 27 + QD2 LEU 29 OK 70 100 - 70 - 4.9/7608=18, 4.9/7610=12...(14) HG2 MET 27 + QD2 LEU 29 OK 70 100 - 70 - 4.9/7608=18, 4.9/7610=12...(14) HG3 GLU 64 + QD2 LEU 29 OK 18 83 - 22 - 4.1/7625=3, 2135/2.1=2...(8) HG2 MET 59 + QD2 LEU 29 OK 14 99 - 15 - 5.0/7610=4, 3.4/7645=2...(4) HG3 MET 76 - QD2 LEU 29 lone 8 99 - 8 - HG3 GLU 75 - QD2 LEU 29 lone 5 60 - 9 - 1.8/7645=2, 3.0/7627=2 Peak 7631 from cnoeabs.peaks (4.03, 1.59, 42.32 ppm; 6.09 A): 2 out of 10 assignments used, quality = 0.99: HA ILE 33 + HB3 LEU 29 OK 96 100 - 96 - 3.2/7636=47, ~7634=37...(15) HA THR 30 + HB3 LEU 29 OK 87 100 - 87 - ~6354=24, ~6359=22...(18) HA ALA 61 - HB3 LEU 29 OK 25 85 - 29 - ~8439=4, 8430/4.6=3...(9) HA PHE 74 - HB3 LEU 29 OK 24 100 - 24 - 5.6/7616=7, ~8751=4...(5) HA2 GLY 32 - HB3 LEU 29 OK 24 98 - 24 - 3.5/7616=16, 1013/7636=3 HA ALA 79 - HB3 LEU 29 OK 20 100 - 20 - 2615/4.1=4, 3.0/7616=2...(6) HA ARG 63 - HB3 LEU 29 OK 17 100 - 17 - 3.6/8496=5, 6360/4.6=3 HD3 PRO 11 - HB3 LEU 29 OK 15 100 - 15 - 1013/7636=3, 6360/4.6=2...(5) HA ALA 48 - HB3 LEU 29 OK 12 99 - 12 - 2615/4.1=2, 6360/4.6=1 HA3 GLY 44 - HB3 LEU 29 lone 4 78 - 5 - Peak 7633 from cnoeabs.peaks (0.90, 1.85, 42.32 ppm; 4.42 A): 4 out of 5 assignments used, quality = 0.94: QD1 ILE 33 + HB2 LEU 29 OK 86 100 - 86 - 3.3/7634=29, 7635/1.8=22...(16) QD1 ILE 19 + HB2 LEU 29 OK 43 92 - 46 - 7635/1.8=11, 7382/3.0=7...(16) QG1 VAL 78 + HB2 LEU 29 OK 22 100 - 22 - 7635/1.8=6, 7646/4.6=6...(5) QD1 LEU 41 + HB2 LEU 29 OK 12 99 - 12 - 7635/1.8=3, 7646/4.6=2 QD1 LEU 62 - HB2 LEU 29 lone 7 90 - 8 - 7635/1.8=2, 4.7/8483=2...(4) Peak 7634 from cnoeabs.peaks (0.67, 1.85, 42.32 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.90: QG2 ILE 33 + HB2 LEU 29 OK 90 100 - 90 - 7636/1.8=41, 7638/3.1=37...(18) Peak 7635 from cnoeabs.peaks (0.90, 1.59, 42.32 ppm; 4.02 A): 4 out of 5 assignments used, quality = 0.93: QD1 ILE 33 + HB3 LEU 29 OK 82 100 - 82 - 3.3/7636=26, 7633/1.8=17...(19) QD1 ILE 19 + HB3 LEU 29 OK 42 92 - 45 - 7633/1.8=8, 7382/3.0=6...(15) QG1 VAL 78 + HB3 LEU 29 OK 22 100 - 22 - 7646/4.6=5, 7633/1.8=4...(5) QD1 LEU 41 + HB3 LEU 29 OK 12 99 - 12 - 7633/1.8=2, 7646/4.6=2 QD1 LEU 62 - HB3 LEU 29 lone 6 90 - 7 - 7633/1.8=1, 7646/4.6=1 Peak 7636 from cnoeabs.peaks (0.67, 1.59, 42.32 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.92: QG2 ILE 33 + HB3 LEU 29 OK 92 100 - 92 - 7634/1.8=37, 7638/3.1=36...(23) Peak 7637 from cnoeabs.peaks (0.91, 1.85, 27.00 ppm; 5.22 A): 2 out of 5 assignments used, quality = 0.95: QD1 ILE 33 + HG LEU 29 OK 91 100 - 91 - ~7638=29, ~7641=28...(16) QD1 ILE 19 + HG LEU 29 OK 42 85 - 49 - 7635/3.0=11, 7633/3.0=10...(15) QG1 VAL 78 - HG LEU 29 OK 21 100 - 21 - ~7644=7, 7635/3.0=6...(4) QD1 LEU 41 - HG LEU 29 OK 12 97 - 12 - 7635/3.0=3, 7633/3.0=3, ~7627=2 QD1 LEU 62 - HG LEU 29 lone 7 83 - 8 - 4.7/8483=2, 7633/3.0=2 Peak 7638 from cnoeabs.peaks (0.67, 1.00, 25.41 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.83: QG2 ILE 33 + QD1 LEU 29 OK 83 100 - 84 - 7641/2.1=30, 7636/3.1=22...(22) Peak 7639 from cnoeabs.peaks (0.60, 1.00, 25.41 ppm; 3.75 A): 3 out of 3 assignments used, quality = 0.89: QD1 LEU 35 + QD1 LEU 29 OK 81 100 - 81 - ~7643=19, 8984=14...(25) QD1 ILE 38 + QD1 LEU 29 OK 37 71 - 53 - 7642/2.1=8, 1331=5...(20) QG1 VAL 67 + QD1 LEU 29 OK 10 99 - 10 - 7642/2.1=2, 7596/7614=1 Peak 7641 from cnoeabs.peaks (0.67, 1.04, 23.90 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.90: QG2 ILE 33 + QD2 LEU 29 OK 90 100 - 91 - 7638/2.1=41, 7636/3.1=28...(27) Peak 7642 from cnoeabs.peaks (0.59, 1.04, 23.90 ppm; 4.73 A): 2 out of 3 assignments used, quality = 0.97: QD1 LEU 35 + QD2 LEU 29 OK 91 99 - 93 - 2.1/7643=43, 7639/2.1=27...(30) QD1 ILE 38 + QD2 LEU 29 OK 66 93 - 71 - 7912/7643=13...(28) QG1 VAL 67 - QD2 LEU 29 OK 19 100 - 19 - 7639/2.1=3, 1105/7643=3...(5) Peak 7643 from cnoeabs.peaks (0.06, 1.04, 23.90 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.87: QD2 LEU 35 + QD2 LEU 29 OK 87 99 - 88 - ~7639=17, 2.1/7642=16...(32) Peak 7644 from cnoeabs.peaks (1.27, 1.04, 23.90 ppm; 3.87 A): 5 out of 5 assignments used, quality = 0.69: QG2 THR 30 + QD2 LEU 29 OK 32 97 - 33 - 4.0/6359=15, 3.2/7626=5...(7) QG2 THR 70 + QD2 LEU 29 OK 20 98 - 21 - 2.1/903=4, ~895=2...(10) QG2 VAL 78 + QD2 LEU 29 OK 19 98 - 19 - ~7635=2, 8841/4.4=2...(7) HG2 LYS 37 + QD2 LEU 29 OK 18 99 - 18 - 3.0/905=3, 1222/3.1=2...(6) HG2 LYS 21 + QD2 LEU 29 OK 12 81 - 15 - 1.8/905=3, 7785/7642=2...(6) Peak 7645 from cnoeabs.peaks (1.94, 1.04, 23.90 ppm; 3.13 A): 0 out of 14 assignments used, low quality = 0.33: HB VAL 69 - QD2 LEU 29 OK 24 100 - 24 - 4.0/7607=5, 9000/3.9=4...(7) HB2 GLU 56 - QD2 LEU 29 OK 12 78 - 15 - 4.4/902=3, 1.8/906=2...(5) HB3 ARG 36 - QD2 LEU 29 poor 9 87 - 11 - 3.9/6444=2, 1.8/906=2 HB VAL 81 - QD2 LEU 29 lone 7 97 - 7 - 4.5/902=2, 2736/4.4=2 HB2 ARG 25 - QD2 LEU 29 lone 7 76 - 9 - 4.0/7613=5, ~7538=1 QE MET 82 - QD2 LEU 29 lone 5 83 - 6 - 2791/4.4=2, 6.0/902=1 QE MET 59 - QD2 LEU 29 lone 5 99 - 5 - 6.2/7610=1, 3.4/7628=1 HB3 LYS 80 - QD2 LEU 29 lone 4 100 - 4 - HG2 GLU 75 - QD2 LEU 29 lone 3 81 - 4 - HG3 PRO 11 - QD2 LEU 29 lone 3 100 - 3 - HB2 ARG 65 - QD2 LEU 29 lone 2 99 - 2 - HB2 GLU 75 - QD2 LEU 29 lone 2 60 - 3 - 1.8/7627=1 HG3 PRO 43 - QD2 LEU 29 lone 1 96 - 1 - HG2 GLU 13 - QD2 LEU 29 lone 1 71 - 1 - Peak 7647 from cnoeabs.peaks (1.09, 4.03, 62.73 ppm; 4.06 A): 3 out of 8 assignments used, quality = 0.92: HG12 ILE 33 + HA THR 30 OK 73 87 - 84 - ~7656=13, ~7725=10...(30) QG1 VAL 53 + HA PHE 74 OK 55 98 - 56 - 8225/3.0=13, 8254/3.7=12...(11) QG1 VAL 53 + HA THR 30 OK 34 100 - 34 - 8240=6, 8230/3.2=4...(11) HG13 ILE 19 - HA THR 30 OK 23 97 - 24 - ~7646=3, ~7653=2...(11) HG12 ILE 33 - HA PHE 74 OK 18 82 - 22 - 2.1/1037=3, 7709/3.7=3...(9) HG13 ILE 19 - HA PHE 74 OK 14 92 - 16 - 7898/7650=2, 7709/3.7=2...(5) QG2 VAL 50 - HA THR 30 poor 8 65 - 12 - 4.4/6641=3, ~6358=2...(4) QG2 VAL 50 - HA PHE 74 poor 7 61 - 12 - 8727/3.0=2, 4.4/6641=2...(4) Peak 7648 from cnoeabs.peaks (0.93, 4.03, 62.73 ppm; 4.52 A): 6 out of 10 assignments used, quality = 0.94: QD1 ILE 33 + HA THR 30 OK 59 68 - 87 - ~7656=15, 7646/3.0=13...(27) QG1 VAL 69 + HA PHE 74 OK 46 76 - 61 - 8640/3.0=16, 8622/3.0=12...(13) QG2 VAL 81 + HA PHE 74 OK 32 96 - 33 - 8746/3.0=4, ~8746=4...(13) QG1 VAL 78 + HA THR 30 OK 30 68 - 44 - 7646/3.0=7, 2.1/913=6...(16) QG1 VAL 78 + HA PHE 74 OK 26 64 - 40 - 2599/3.6=8, ~8844=6...(13) QG2 VAL 81 + HA THR 30 OK 25 99 - 25 - 8887/3.0=4, ~8900=3...(9) QD1 ILE 33 - HA PHE 74 OK 21 64 - 32 - 8756/3.7=7, 8758/5.6=6...(10) QG1 VAL 69 - HA THR 30 OK 20 81 - 25 - 8660/3.2=3, ~7661=3...(8) QG1 VAL 81 - HA PHE 74 OK 18 58 - 30 - 8746/3.0=5, ~8746=3...(12) QG1 VAL 81 - HA THR 30 OK 14 63 - 23 - 8900/3.2=3, 8886/3.0=3...(8) Peak 7649 from cnoeabs.peaks (0.77, 4.03, 62.73 ppm; 4.94 A): 3 out of 10 assignments used, quality = 0.97: QG2 ILE 38 + HA PHE 74 OK 90 97 - 92 - 7888/3.0=23, 7887/3.0=20...(26) QD1 ILE 22 + HA PHE 74 OK 44 93 - 47 - 8752/3.0=7, 7482/3.7=7...(13) QG2 ILE 38 + HA THR 30 OK 40 100 - 40 - 3.2/7650=8, 7915=5...(13) HG2 LYS 51 - HA PHE 74 OK 36 97 - 37 - 8752/3.0=5, 3.0/1676=4...(15) HG3 LYS 51 - HA PHE 74 OK 35 97 - 37 - 8752/3.0=5, 3.0/1676=4...(15) HG2 LYS 51 - HA THR 30 OK 31 100 - 30 - 3.0/1676=6, 5.0/6641=4...(10) HG3 LYS 51 - HA THR 30 OK 31 100 - 30 - 3.0/1676=6, 5.0/6641=4...(10) QD2 LEU 20 - HA PHE 74 OK 30 97 - 31 - 7414/5.6=6, 8752/3.0=4...(10) QD1 ILE 22 - HA THR 30 OK 12 97 - 13 - ~6358=1, 2.1/2462=1, 3.0/8749=1 QD2 LEU 20 - HA THR 30 OK 11 100 - 11 - 4.7/7055=1 Peak 7650 from cnoeabs.peaks (0.57, 4.03, 62.73 ppm; 4.98 A): 2 out of 4 assignments used, quality = 0.94: QD1 ILE 38 + HA PHE 74 OK 89 95 - 93 - 7871/3.6=30, 7904/3.0=28...(26) QD1 ILE 38 + HA THR 30 OK 45 99 - 46 - 7870/3.0=7, 7907=6...(17) QG1 VAL 67 - HA PHE 74 OK 27 66 - 40 - 8747/3.0=9, 8777/3.6=7...(9) QG1 VAL 67 - HA THR 30 poor 9 71 - 13 - 4.3/8582=3 Peak 7653 from cnoeabs.peaks (0.90, 4.12, 69.70 ppm; 4.05 A): 5 out of 5 assignments used, quality = 0.94: QD1 ILE 33 + HB THR 30 OK 83 99 - 84 - 2.1/7656=21, 7731=21...(22) QG1 VAL 78 + HB THR 30 OK 36 99 - 37 - 2603/2.1=7, 2.1/918=6...(12) QD1 ILE 19 + HB THR 30 OK 22 97 - 23 - 7646/3.9=4, 7407/2.1=3...(10) QD1 LEU 41 + HB THR 30 OK 20 100 - 20 - 7974/2.1=6, ~7979=3...(5) QD1 LEU 62 + HB THR 30 OK 19 96 - 20 - 2036/4.7=3, 2030=3...(10) Peak 7654 from cnoeabs.peaks (0.91, 1.28, 21.66 ppm; 3.81 A): 4 out of 12 assignments used, quality = 0.94: QD1 ILE 33 + QG2 THR 30 OK 79 100 - 79 - 2.1/7665=17, 7731/2.1=14...(21) QG1 VAL 78 + QG2 THR 30 OK 43 100 - 43 - 2603=7, 7653/2.1=6...(12) QD1 ILE 33 + QG2 THR 70 OK 34 84 - 40 - 7701/4.0=17, 2.1/7665=7...(12) QD1 LEU 41 + QG2 THR 30 OK 27 93 - 29 - 7974=7, 2.1/7979=4...(8) QD1 ILE 19 - QG2 THR 30 OK 17 78 - 22 - 7646/4.0=4, 7653/2.1=4...(6) QG1 VAL 78 - QG2 THR 70 OK 16 84 - 19 - 8677/4.0=5, 2603=3...(5) QD1 LEU 62 - QG2 THR 30 OK 13 76 - 17 - 7653/2.1=3, 2036/4.3=2...(6) QD1 LEU 41 - QG2 THR 70 poor 10 74 - 13 - 7974=3, 8677/4.0=2...(4) QD1 ILE 19 - QG2 THR 70 poor 7 60 - 11 - 8677/4.0=4, 7407=1 QG2 VAL 81 - QG2 THR 30 poor 6 60 - 10 - 2.1/8900=4, 7646/4.0=2 QD1 LEU 62 - QG2 THR 70 lone 2 58 - 4 - QG2 VAL 81 - QG2 THR 70 lone 2 45 - 5 - 2.1/8900=3 Peak 7656 from cnoeabs.peaks (1.50, 4.12, 69.70 ppm; 4.79 A): 2 out of 3 assignments used, quality = 0.94: HG13 ILE 33 + HB THR 30 OK 92 100 - 93 - 7725=28, 7665/2.1=23...(24) QB ALA 15 + HB THR 30 OK 16 100 - 16 - 7665/2.1=3, 8678/7677=2...(7) HG LEU 17 - HB THR 30 lone 9 97 - 9 - 7665/2.1=2, 1009/7714=1 Peak 7658 from cnoeabs.peaks (1.89, 4.12, 69.70 ppm; 5.37 A): 2 out of 14 assignments used, quality = 0.97: HB ILE 33 + HB THR 30 OK 94 99 - 96 - 3.0/7656=31, 7714=25...(26) HB2 GLN 71 + HB THR 30 OK 50 95 - 53 - 3.9/7677=31, 4.6/915=5...(12) HB3 PRO 11 - HB THR 30 OK 35 100 - 35 - 8565/7656=7, 7663/2.1=4...(18) QE MET 42 - HB THR 30 OK 23 92 - 25 - 8018/2.1=5, 7996/3.9=5...(7) HB3 GLU 72 - HB THR 30 OK 19 89 - 21 - 2.9/8716=7, 4.6/7011=4...(5) HB3 ARG 66 - HB THR 30 OK 18 68 - 26 - 4.0/8543=4, ~7662=3...(11) HB3 LYS 84 - HB THR 30 OK 14 83 - 16 - 2876/4.7=2, 4.0/915=2...(7) HB VAL 67 - HB THR 30 OK 10 99 - 10 - ~7650=1, 9031/7713=1, 7663/2.1=1 HB2 GLU 56 - HB THR 30 poor 8 65 - 12 - 3.9/919=4, 7661/3.9=2 HB2 MET 59 - HB THR 30 lone 6 99 - 6 - 4.6/6797=1 HB2 PRO 43 - HB THR 30 lone 6 90 - 6 - ~7664=1 HB2 ARG 25 - HB THR 30 lone 4 68 - 7 - QE MET 82 - HB THR 30 lone 4 60 - 7 - 7661/3.9=1 HB2 HIS 4 - HB THR 30 lone 3 76 - 3 - Peak 7659 from cnoeabs.peaks (1.80, 4.03, 62.62 ppm; 4.33 A): 10 out of 22 assignments used, quality = 0.93: HG2 ARG 63 + HA THR 30 OK 42 89 - 48 - 2066/3.6=9, 2067=7...(15) HB2 ARG 31 + HA THR 30 OK 37 82 - 45 - 4.0/914=17, 3.0/912=5...(16) HB3 ARG 31 + HA THR 30 OK 37 82 - 45 - 4.0/914=17, 3.0/912=5...(16) HB2 ARG 66 + HA THR 30 OK 24 86 - 28 - 8544=3, 1.8/8545=3...(12) HB3 LYS 21 + HA PHE 74 OK 19 97 - 19 - 4.8/2455=4, ~475=3...(7) HG2 PRO 11 + HA THR 30 OK 16 73 - 22 - 1.8/71=2, 2.3/23=2...(11) HB3 LYS 21 + HA THR 30 OK 12 93 - 13 - 6371/3.6=2, ~439=2, ~6356=1 HB2 ARG 66 + HA PHE 74 OK 12 90 - 13 - 8544=2, 1.8/8545=2...(5) HG2 ARG 63 + HA PHE 74 OK 11 93 - 12 - 2067=2, 1.8/2076=2...(4) HG2 PRO 11 + HA PHE 74 OK 11 78 - 14 - 2.3/23=2, 1.8/71=2...(5) QE MET 76 - HA PHE 74 poor 9 87 - 10 - ~8035=2, 6.1/7055=2...(4) HB3 ARG 31 - HA PHE 74 lone 9 87 - 10 - 4.0/914=2, 4.7/6386=1...(4) HB2 ARG 31 - HA PHE 74 lone 9 87 - 10 - 4.0/914=2, 4.7/6386=1...(4) HG2 ARG 25 - HA THR 30 lone 8 97 - 8 - 4.8/2457=1 HG3 ARG 25 - HA THR 30 lone 8 96 - 8 - 4.8/2457=1 HG2 ARG 25 - HA PHE 74 lone 7 100 - 7 - 4.8/2457=2, 656/3.7=1 HG3 ARG 25 - HA PHE 74 lone 7 99 - 7 - 4.8/2457=2, 656/3.7=1 QE MET 76 - HA THR 30 lone 6 82 - 8 - 6371/3.6=1, 4.2/1664=1 HB3 GLU 49 - HA PHE 74 lone 5 73 - 7 - 3.7/6612=2, ~7019=2 HB3 GLU 49 - HA THR 30 lone 4 69 - 7 - 4.2/6625=1 HB2 ARG 36 - HA THR 30 lone 4 61 - 7 - ~7661=1 HB2 ARG 36 - HA PHE 74 lone 3 65 - 4 - Peak 7662 from cnoeabs.peaks (1.80, 1.28, 21.66 ppm; 4.32 A): 7 out of 22 assignments used, quality = 0.93: HB2 ARG 31 + QG2 THR 30 OK 46 97 - 48 - 4.0/6368=20, 3.0/922=7...(14) HB3 ARG 31 + QG2 THR 30 OK 46 97 - 48 - 4.0/6368=20, 3.0/922=7...(14) HG2 ARG 63 + QG2 THR 30 OK 33 78 - 43 - 2066/4.3=6, 4.7/924=4...(15) HB2 ARG 66 + QG2 THR 30 OK 27 99 - 28 - 3.7/8655=5, 5.0/8528=5...(11) HB3 LYS 21 + QG2 THR 70 OK 22 85 - 25 - 459=5, 1.8/447=4...(11) HG2 PRO 11 + QG2 THR 30 OK 19 93 - 20 - 2.3/7663=3, ~7658=2...(9) HB2 ARG 66 + QG2 THR 70 OK 16 81 - 19 - 3.7/8655=6, 5.0/8649=5...(5) HB3 LYS 21 - QG2 THR 30 lone 10 100 - 10 - 6371/4.3=2, 7659/3.2=1 HB2 LYS 84 - QG2 THR 30 poor 9 76 - 12 - 2865/4.3=1, 1.8/7663=1...(4) HB3 ARG 31 - QG2 THR 70 poor 8 80 - 11 - 4.0/6368=3, 3.5/8656=1 HB2 ARG 31 - QG2 THR 70 poor 8 80 - 11 - 4.0/6368=3, 3.5/8656=1 HB3 GLU 49 - QG2 THR 30 lone 6 90 - 7 - 3.7/8947=2 HG3 ARG 25 - QG2 THR 30 lone 6 100 - 6 - HG2 ARG 25 - QG2 THR 30 lone 6 100 - 6 - QE MET 76 - QG2 THR 30 lone 6 97 - 6 - 6370/4.3=1 HB3 GLU 49 - QG2 THR 70 lone 5 71 - 7 - 3.7/8648=4 HG2 PRO 11 - QG2 THR 70 lone 4 74 - 6 - 2.3/7663=1 HG2 ARG 63 - QG2 THR 70 lone 3 60 - 5 - HB2 LYS 84 - QG2 THR 70 lone 3 58 - 5 - HG3 ARG 25 - QG2 THR 70 lone 2 85 - 3 - HG2 ARG 25 - QG2 THR 70 lone 2 84 - 3 - QE MET 76 - QG2 THR 70 lone 2 80 - 3 - Peak 7663 from cnoeabs.peaks (1.89, 1.28, 21.66 ppm; 3.87 A): 5 out of 24 assignments used, quality = 0.92: HB ILE 33 + QG2 THR 30 OK 75 97 - 78 - 3.0/7665=14, 7714/2.1=11...(22) HB2 GLN 71 + QG2 THR 70 OK 27 80 - 34 - 2361/4.0=22, 4.7/8647=9 HB2 GLN 71 + QG2 THR 30 OK 25 97 - 26 - 3.9/2348=5, 4.7/8714=4...(10) HB ILE 33 + QG2 THR 70 OK 24 78 - 30 - 3.0/7665=6, 6962/4.0=6...(9) HB3 PRO 11 + QG2 THR 30 OK 22 100 - 23 - 8565/7665=3, 7658/2.1=2...(7) QE MET 42 - QG2 THR 30 OK 19 87 - 21 - 8018=5, 3.3/8024=2...(7) HB3 ARG 66 - QG2 THR 30 OK 17 76 - 23 - 3.7/8655=4, 5.0/8528=4...(10) HB3 GLU 72 - QG2 THR 70 OK 15 74 - 21 - 4.0/8647=10, 4.6/8648=4...(4) HB3 GLU 72 - QG2 THR 30 OK 13 93 - 14 - 4.0/8714=4, 4.6/8947=3...(5) HB3 ARG 66 - QG2 THR 70 poor 9 58 - 16 - 3.7/8655=5, 5.0/8649=4...(4) HB3 PRO 11 - QG2 THR 70 poor 9 85 - 11 - 6962/4.0=3, 8565/7665=1 HB3 LYS 84 - QG2 THR 30 lone 9 89 - 10 - 2876/4.3=1, 1.8/7662=1 HB VAL 67 - QG2 THR 30 lone 6 98 - 6 - QE MET 42 - QG2 THR 70 lone 5 68 - 8 - 8018=2 HB2 PRO 43 - QG2 THR 30 lone 4 85 - 4 - HB VAL 67 - QG2 THR 70 lone 3 81 - 3 - HB2 MET 59 - QG2 THR 30 lone 3 97 - 3 - HB3 LYS 84 - QG2 THR 70 lone 3 70 - 4 - HB2 ARG 25 - QG2 THR 30 lone 3 60 - 4 - HB2 PRO 43 - QG2 THR 70 lone 2 66 - 2 - HB2 MET 59 - QG2 THR 70 lone 1 78 - 2 - HB2 HIS 4 - QG2 THR 30 lone 1 83 - 1 - HB2 HIS 4 - QG2 THR 70 lone 1 64 - 1 - HB2 ARG 25 - QG2 THR 70 lone 1 45 - 2 - Peak 7664 from cnoeabs.peaks (2.08, 1.28, 21.66 ppm; 5.59 A): 4 out of 20 assignments used, quality = 0.50: HB2 GLU 72 + QG2 THR 70 OK 19 51 - 37 - 4.0/8647=19, 8679/4.0=9...(4) HB2 GLU 72 + QG2 THR 30 OK 17 68 - 25 - 4.0/8714=8, 4.6/8947=5...(6) QE MET 27 + QG2 THR 30 OK 17 83 - 20 - 7567/4.0=5, 7557/3.2=3...(4) HB3 ARG 65 + QG2 THR 30 OK 11 90 - 12 - ~8532=3, 4.3/920=2, 2165/4.0=1 QE MET 27 - QG2 THR 70 poor 10 64 - 15 - 7572/8629=3, 8978/2.1=2...(4) HB2 MET 82 - QG2 THR 30 poor 9 93 - 10 - ~2766=2, 2757/3.2=1 HB3 PRO 43 - QG2 THR 30 lone 7 100 - 7 - HB3 GLU 13 - QG2 THR 30 lone 6 97 - 6 - HG2 PRO 43 - QG2 THR 30 lone 6 95 - 6 - HB3 ARG 65 - QG2 THR 70 lone 5 71 - 7 - 8679/4.0=2 HG3 GLU 13 - QG2 THR 30 lone 5 100 - 5 - HB2 MET 82 - QG2 THR 70 lone 4 74 - 5 - HB3 PRO 43 - QG2 THR 70 lone 4 85 - 5 - HB2 LYS 80 - QG2 THR 30 lone 4 63 - 6 - HB2 LYS 80 - QG2 THR 70 lone 4 47 - 8 - ~9000=2 HG2 PRO 43 - QG2 THR 70 lone 4 76 - 5 - HB3 GLU 13 - QG2 THR 70 lone 3 78 - 4 - HG3 GLU 13 - QG2 THR 70 lone 3 84 - 3 - HB3 LYS 26 - QG2 THR 30 lone 3 68 - 4 - HB3 LYS 26 - QG2 THR 70 lone 2 51 - 4 - Peak 7665 from cnoeabs.peaks (1.50, 1.28, 21.66 ppm; 4.05 A): 3 out of 8 assignments used, quality = 0.88: HG13 ILE 33 + QG2 THR 30 OK 79 98 - 81 - 7656/2.1=21, 2.1/7654=12...(22) HG13 ILE 33 + QG2 THR 70 OK 34 81 - 42 - 7698/4.0=18, 7748=7...(11) QB ALA 15 + QG2 THR 30 OK 11 98 - 12 - 7656/2.1=4 HG LEU 17 - QG2 THR 30 lone 7 99 - 7 - 7656/2.1=2 QB ALA 15 - QG2 THR 70 lone 6 81 - 8 - 8678/4.0=3 QB ALA 79 - QG2 THR 30 poor 6 60 - 10 - 2.9/7109=4, 2.1/921=1 HG LEU 17 - QG2 THR 70 lone 4 83 - 5 - 8678/4.0=1 QB ALA 79 - QG2 THR 70 lone 1 45 - 3 - 2.9/7109=1 Peak 7666 from cnoeabs.peaks (2.89, 1.28, 21.66 ppm; 3.51 A): 8 out of 18 assignments used, quality = 0.90: HB2 HIS 68 + QG2 THR 30 OK 41 100 - 42 - 8593=8, 3.9/7671=7...(11) HB3 HIS 68 + QG2 THR 30 OK 41 100 - 42 - 8593=8, 3.9/7671=7...(11) HB3 ASP 73 + QG2 THR 30 OK 24 100 - 24 - 7667/2.1=5, 4.0/8947=3...(10) HB3 ASP 73 + QG2 THR 70 OK 22 84 - 26 - 8742/4.0=16, 4.0/8648=4...(5) HB3 HIS 68 + QG2 THR 70 OK 21 85 - 25 - 8593=4, 4.6/8629=4...(7) HB2 HIS 68 + QG2 THR 70 OK 21 85 - 25 - 8593=4, 4.6/8629=4...(7) HE3 LYS 37 + QG2 THR 30 OK 14 92 - 15 - 1.8/1264=2, 7667/2.1=2...(8) HG3 MET 42 + QG2 THR 30 OK 11 73 - 15 - 3.3/8018=3, 8024=2...(6) HE2 LYS 21 - QG2 THR 70 poor 6 56 - 11 - 1.8/525=2, 4.8/459=1...(4) HE3 LYS 37 - QG2 THR 70 lone 5 73 - 6 - HE2 LYS 80 - QG2 THR 30 lone 4 89 - 5 - HE2 LYS 21 - QG2 THR 30 lone 4 73 - 6 - HB2 CYS 54 - QG2 THR 30 lone 3 78 - 4 - HE2 LYS 80 - QG2 THR 70 lone 3 70 - 4 - 8658/4.0=2 HE3 LYS 80 - QG2 THR 30 lone 3 60 - 4 - HG3 MET 42 - QG2 THR 70 lone 3 56 - 4 - HE3 LYS 80 - QG2 THR 70 lone 2 45 - 3 - 8658/4.0=1 HB2 CYS 54 - QG2 THR 70 lone 1 60 - 2 - Peak 7667 from cnoeabs.peaks (2.89, 4.12, 69.70 ppm; 4.30 A): 5 out of 9 assignments used, quality = 0.88: HB2 HIS 68 + HB THR 30 OK 49 100 - 49 - 3.9/7673=10, 8593/2.1=8...(10) HB3 HIS 68 + HB THR 30 OK 49 100 - 49 - 3.9/7673=10, 8593/2.1=8...(10) HB3 ASP 73 + HB THR 30 OK 39 100 - 39 - 2449=9, 7666/2.1=5...(13) HE3 LYS 37 + HB THR 30 OK 15 92 - 16 - 7669/3.9=3, 7666/2.1=3...(7) HG3 MET 42 + HB THR 30 OK 12 73 - 16 - 8024/2.1=3, ~8018=2...(7) HE2 LYS 80 - HB THR 30 lone 5 89 - 6 - HE2 LYS 21 - HB THR 30 lone 5 73 - 7 - 7669/3.9=1 HB2 CYS 54 - HB THR 30 lone 4 78 - 5 - 7669/3.9=1 HE3 LYS 80 - HB THR 30 lone 3 60 - 5 - Peak 7668 from cnoeabs.peaks (2.89, 4.03, 62.73 ppm; 3.96 A): 4 out of 18 assignments used, quality = 0.95: HB3 ASP 73 + HA PHE 74 OK 74 97 - 76 - 2452/3.0=17, 2450/3.0=14...(18) HB2 HIS 68 + HA THR 30 OK 49 100 - 50 - 3.9/7674=8, 7667/3.0=7...(13) HB3 HIS 68 + HA THR 30 OK 49 100 - 50 - 3.9/7674=8, 7667/3.0=7...(13) HB3 ASP 73 + HA THR 30 OK 34 100 - 34 - 7667/3.0=6, 1.8/2456=5...(12) HB3 HIS 68 - HA PHE 74 OK 29 98 - 30 - 7023/3.0=4, 8586=3...(13) HB2 HIS 68 - HA PHE 74 OK 29 98 - 30 - 7023/3.0=4, 8586=3...(13) HE2 LYS 21 - HA PHE 74 OK 18 69 - 26 - 1.8/2455=6, 8948/3.0=4...(10) HE3 LYS 37 - HA THR 30 OK 17 92 - 18 - 7669/3.0=3, 7667/3.0=2...(9) HB2 CYS 54 - HA PHE 74 OK 12 73 - 17 - 8257/3.7=4, 8948/3.0=2...(7) HG3 MET 42 - HA THR 30 OK 10 73 - 14 - 8024/3.2=2, 7667/3.0=2...(5) HE3 LYS 37 - HA PHE 74 lone 8 87 - 9 - 7023/3.0=1, 4.8/2462=1 HG3 MET 42 - HA PHE 74 lone 7 69 - 10 - ~8035=5 HE2 LYS 21 - HA THR 30 lone 6 73 - 8 - 7669/3.0=2, 1.8/2455=1 HE2 LYS 80 - HA PHE 74 lone 6 84 - 7 - 7023/3.0=1 HE2 LYS 80 - HA THR 30 lone 5 89 - 6 - HB2 CYS 54 - HA THR 30 lone 5 78 - 6 - 7669/3.0=1 HE3 LYS 80 - HA PHE 74 lone 4 56 - 6 - HE3 LYS 80 - HA THR 30 lone 3 60 - 6 - Peak 7670 from cnoeabs.peaks (7.26, 1.28, 21.66 ppm; 4.42 A): 6 out of 10 assignments used, quality = 0.88: H ILE 33 + QG2 THR 30 OK 68 100 - 68 - 7713/2.1=20, 7733=17...(11) H ILE 33 + QG2 THR 70 OK 23 85 - 27 - 4.6/7665=6, 4.0/9020=4...(8) HE ARG 63 + QG2 THR 30 OK 21 98 - 21 - ~8493=4, 2.9/8656=4...(9) H ALA 79 + QG2 THR 30 OK 17 63 - 28 - 4.3/2603=5, 7109=5...(8) QE PHE 74 + QG2 THR 30 OK 15 81 - 18 - ~2457=2, 4.4/8726=2...(9) HD22 ASN 28 + QG2 THR 30 OK 11 100 - 11 - 1.7/7671=3, 8634/8629=1, ~7674=1 HD22 ASN 28 - QG2 THR 70 lone 6 84 - 7 - 8634/8629=2, 1.7/7671=1 QE PHE 74 - QG2 THR 70 lone 5 62 - 9 - 4.4/8726=1 H ALA 79 - QG2 THR 70 lone 5 47 - 10 - 4.3/7654=2, 7109=1, 4.6/7097=1 HE ARG 63 - QG2 THR 70 lone 3 81 - 3 - Peak 7671 from cnoeabs.peaks (6.81, 1.28, 21.66 ppm; 4.71 A): 3 out of 8 assignments used, quality = 0.61: HD2 HIS 68 + QG2 THR 30 OK 48 100 - 49 - 8604=21, 7673/2.1=12...(6) HD2 HIS 68 + QG2 THR 70 OK 16 85 - 19 - 8604=8, 3.9/8593=4...(5) HD21 ASN 12 + QG2 THR 30 OK 12 99 - 11 - 7673/2.1=3, 7674/3.2=3 HE21 GLN 83 - QG2 THR 30 lone 7 100 - 7 - 7673/2.1=3, 7674/3.2=2 HD21 ASN 28 - QG2 THR 30 lone 7 76 - 9 - 1.7/7670=3, 7674/3.2=2 HD21 ASN 12 - QG2 THR 70 lone 4 83 - 5 - 5.7/7676=1 HD21 ASN 28 - QG2 THR 70 lone 3 58 - 5 - 1.7/7670=1, 6939/8629=1 HE21 GLN 83 - QG2 THR 70 lone 2 84 - 2 - Peak 7673 from cnoeabs.peaks (6.80, 4.12, 69.70 ppm; 6.15 A): 2 out of 3 assignments used, quality = 0.55: HD2 HIS 68 + HB THR 30 OK 49 93 - 53 - 8604/2.1=23, 7674/3.0=17...(4) HD21 ASN 12 + HB THR 30 OK 12 98 - 12 - 7671/2.1=5, 7674/3.0=4 HE21 GLN 83 - HB THR 30 lone 10 97 - 10 - 7674/3.0=3, 7671/2.1=3 Peak 7674 from cnoeabs.peaks (6.81, 4.03, 62.73 ppm; 4.83 A): 3 out of 8 assignments used, quality = 0.59: HD2 HIS 68 + HA THR 30 OK 42 100 - 42 - 7671/3.2=16, 7673/3.0=14...(6) HD21 ASN 28 + HA PHE 74 OK 16 64 - 25 - ~6336=6, 6330/3.0=6...(7) HD2 HIS 68 + HA PHE 74 OK 15 98 - 16 - 6.0/8582=3, 3.9/8586=3...(4) HD21 ASN 12 - HA THR 30 lone 9 100 - 9 - 7671/3.2=4, 7673/3.0=4 HE21 GLN 83 - HA THR 30 lone 8 100 - 8 - 7673/3.0=3, 7671/3.2=2 HD21 ASN 28 - HA THR 30 lone 6 68 - 9 - 7671/3.2=2, ~7670=2 HE21 GLN 83 - HA PHE 74 lone 3 98 - 3 - HD21 ASN 12 - HA PHE 74 lone 3 97 - 3 - Peak 7676 from cnoeabs.peaks (8.55, 1.28, 21.66 ppm; 4.81 A): 6 out of 6 assignments used, quality = 0.86: H VAL 69 + QG2 THR 70 OK 45 74 - 61 - 9001/2.1=16, 8629=16...(9) H VAL 69 + QG2 THR 30 OK 45 93 - 48 - 8629=12, 8633/4.0=11...(11) H LEU 35 + QG2 THR 30 OK 24 95 - 25 - 7675/4.0=11, 7694/9020=3...(7) H ASN 12 + QG2 THR 30 OK 20 99 - 20 - 7251/7665=3, 7675/4.0=3...(6) H LEU 35 + QG2 THR 70 OK 14 76 - 18 - 6947/4.0=5, 6428/3.2=4...(6) H ASN 12 + QG2 THR 70 OK 11 83 - 14 - 6947/4.0=3, 7251/7665=1 Peak 7677 from cnoeabs.peaks (9.12, 4.12, 69.70 ppm; 5.29 A): 1 out of 1 assignment used, quality = 0.74: H GLN 71 + HB THR 30 OK 74 100 - 74 - 3.6/9019=30, 8671=18...(12) Peak 7680 from cnoeabs.peaks (8.68, 1.79, 29.70 ppm; 5.80 A): 4 out of 12 assignments used, quality = 0.99: H GLY 32 + HB3 ARG 31 OK 85 85 - 100 - 4.7=100 H GLY 32 + HB2 ARG 31 OK 85 85 - 100 - 4.7=100 H LYS 21 + HB3 ARG 31 OK 50 96 - 52 - 960/2.9=6, 6376/4.0=5...(19) H LYS 21 + HB2 ARG 31 OK 50 96 - 52 - 960/2.9=6, 6376/4.0=5...(19) H MET 76 - HB3 ARG 31 OK 35 63 - 56 - 960/2.9=7, 4.0/2537=7...(16) H MET 76 - HB2 ARG 31 OK 35 63 - 56 - 960/2.9=7, 4.0/2537=7...(16) H LYS 21 - HB3 GLU 49 poor 8 56 - 14 - 6174/3.0=3, 4.6/6204=2...(4) H GLY 32 - HB3 GLU 49 lone 4 46 - 9 - 3.6/928=1 H MET 76 - HB3 GLU 49 poor 4 32 - 12 - 6174/3.0=2, 4.6/7081=1 H GLU 13 - HB2 ARG 31 lone 3 71 - 4 - 4.5/6014=1 H GLU 13 - HB3 ARG 31 lone 3 71 - 4 - 4.5/6014=1 H GLU 13 - HB3 GLU 49 lone 2 37 - 5 - 4.5/6014=2 Peak 7683 from cnoeabs.peaks (7.27, 3.19, 43.54 ppm; 5.22 A): 3 out of 12 assignments used, quality = 1.00: * HE ARG 63 + HD3 ARG 63 OK 100 100 - 100 - 2.9=100 HE ARG 63 + HD2 ARG 31 OK 48 80 - 60 - 7684=9, 7684/1.8=8...(19) HE ARG 63 + HD3 ARG 31 OK 47 79 - 60 - 7684=9, 7684/1.8=8...(19) H ALA 79 - HD3 ARG 63 OK 27 85 - 32 - 8995/1.8=6, 8993/3.0=5...(12) H ILE 33 - HD3 ARG 63 OK 26 99 - 26 - 8995/1.8=6, ~996=3...(10) H ILE 33 - HD2 ARG 31 poor 9 76 - 12 - 7713/5.4=7, 3.5/2094=1 H ILE 33 - HD3 ARG 31 poor 9 75 - 12 - 7713/5.4=7, 3.5/2094=1 HD22 ASN 28 - HD3 ARG 63 lone 6 95 - 7 - 8995/1.8=2 H ALA 79 - HD2 ARG 31 lone 4 61 - 6 - H ALA 79 - HD3 ARG 31 lone 4 60 - 6 - HD22 ASN 28 - HD2 ARG 31 lone 2 71 - 2 - HD22 ASN 28 - HD3 ARG 31 lone 2 70 - 2 - Peak 7686 from cnoeabs.peaks (0.95, 1.78, 29.34 ppm; 4.17 A): 4 out of 12 assignments used, quality = 0.94: QG2 VAL 81 + HB3 GLU 49 OK 69 98 - 70 - 2.1/8897=14, 8126/1.8=12...(15) QG1 VAL 81 + HB3 GLU 49 OK 62 95 - 66 - 8897=18, 8889/3.0=12...(12) QG1 VAL 69 + HB3 GLU 49 OK 36 99 - 36 - 8126/1.8=7, 8124/3.0=6...(9) QG2 VAL 69 + HB3 GLU 49 OK 22 68 - 31 - ~8126=5, 8124/3.0=4...(9) QG1 VAL 81 - HB2 ARG 31 lone 5 54 - 9 - 8897=2, 8897/1.8=2 QG1 VAL 81 - HB3 ARG 31 lone 5 54 - 9 - 8897=2, 8897/1.8=2 QG2 VAL 81 - HB2 ARG 31 lone 4 58 - 7 - 2.1/8897=2, ~8897=1 QG2 VAL 81 - HB3 ARG 31 lone 4 58 - 7 - 2.1/8897=2, ~8897=1 QG1 VAL 69 - HB2 ARG 31 lone 2 61 - 4 - QG1 VAL 69 - HB3 ARG 31 lone 2 61 - 4 - QG2 VAL 69 - HB2 ARG 31 lone 1 35 - 3 - QG2 VAL 69 - HB3 ARG 31 lone 1 35 - 3 - Peak 7688 from cnoeabs.peaks (1.79, 4.02, 45.18 ppm; 5.48 A): 4 out of 20 assignments used, quality = 0.93: HB3 ARG 31 + HA2 GLY 32 OK 54 100 - 54 - 6380/3.0=11, ~960=9...(12) HB2 ARG 31 + HA2 GLY 32 OK 54 100 - 54 - 6380/3.0=11, ~960=9...(12) HG2 PRO 11 + HA2 GLY 32 OK 46 100 - 46 - ~7250=11, 7689/1.8=7...(13) HB3 LYS 21 + HA2 GLY 32 OK 43 99 - 44 - 455/3.0=10, ~443=8...(11) HG2 PRO 11 - HA3 GLY 44 OK 23 94 - 24 - 8070/4.9=4, ~6569=3...(11) HG3 ARG 25 - HA3 GLY 44 OK 22 89 - 24 - 666/4.7=3, ~646=3...(11) QE MET 76 - HA2 GLY 32 OK 21 100 - 21 - 2564/3.0=6, ~2548=4...(6) HG2 ARG 25 - HA3 GLY 44 OK 20 85 - 24 - 666/4.7=3, ~646=3...(11) HB3 GLU 49 - HA3 GLY 44 OK 19 93 - 21 - 8070/4.9=17, 4.2/6625=1 HB2 ARG 66 - HA2 GLY 32 OK 17 100 - 16 - 8544=2, 6380/3.0=2...(7) QE MET 76 - HA3 GLY 44 OK 16 94 - 17 - 2571/3.0=5, ~2555=3...(5) HB3 LYS 21 - HA3 GLY 44 OK 14 91 - 15 - 4.0/988=2, 456/1.8=2...(7) HB2 ARG 66 - HA3 GLY 44 OK 13 94 - 14 - 5.0/8518=2, 8554/3.6=2...(6) HG3 ARG 25 - HA2 GLY 32 OK 10 97 - 10 - 7689/1.8=1 HG2 ARG 25 - HA2 GLY 32 poor 10 93 - 10 - 7689/1.8=1, ~7689=1 HB2 ARG 31 - HA3 GLY 44 lone 9 94 - 9 - 4.7/988=3, 8070/4.9=2 HB3 ARG 31 - HA3 GLY 44 lone 9 94 - 9 - 4.7/988=3, 8070/4.9=2 HB2 LYS 84 - HA2 GLY 32 lone 7 95 - 7 - HB2 LYS 84 - HA3 GLY 44 lone 6 86 - 7 - 8070/4.9=2 HB3 GLU 49 - HA2 GLY 32 lone 5 99 - 5 - Peak 7689 from cnoeabs.peaks (1.78, 3.78, 45.18 ppm; 5.61 A): 6 out of 10 assignments used, quality = 0.94: HB2 ARG 31 + HA3 GLY 32 OK 50 100 - 50 - 6381/3.0=12, ~960=9...(9) HB3 ARG 31 + HA3 GLY 32 OK 50 100 - 50 - 6380/3.0=12, ~960=9...(9) HG2 PRO 11 + HA3 GLY 32 OK 42 100 - 43 - ~7250=12, ~7249=5...(13) HB3 LYS 21 + HA3 GLY 32 OK 41 96 - 43 - 455/3.0=10, ~443=8...(11) QE MET 76 + HA3 GLY 32 OK 18 100 - 18 - 2564/3.0=6, ~2548=4...(5) HB2 ARG 66 + HA3 GLY 32 OK 11 99 - 11 - 6381/3.0=2, 8544/1.8=2...(4) HG3 ARG 25 - HA3 GLY 32 lone 8 92 - 8 - 7688/1.8=1 HG2 ARG 25 - HA3 GLY 32 lone 7 87 - 8 - 7688/1.8=1 HB2 LYS 84 - HA3 GLY 32 lone 5 98 - 5 - HB3 GLU 49 - HA3 GLY 32 lone 4 100 - 4 - Peak 7693 from cnoeabs.peaks (8.18, 1.90, 37.79 ppm; 5.10 A): 2 out of 7 assignments used, quality = 0.95: H THR 30 + HB ILE 33 OK 81 100 - 82 - 7646/3.2=19, 3.9/7714=15...(22) HE22 GLN 71 + HB ILE 33 OK 75 100 - 76 - 8666/4.4=29, 7695/2.1=10...(24) H VAL 53 - HB ILE 33 OK 40 97 - 41 - 6690/3.0=6, 4.0/1008=6...(11) H SER 24 - HB ILE 33 OK 33 95 - 35 - 7695/2.1=6, 7520=5...(13) H GLY 52 - HB ILE 33 OK 30 89 - 34 - 6661/3.0=6, ~7715=4...(11) H LYS 84 - HB ILE 33 OK 12 89 - 13 - 7695/2.1=2, 7753/4.4=2 H ARG 66 - HB ILE 33 lone 6 68 - 9 - 4.6/6918=1, 8542/3.0=1 Peak 7694 from cnoeabs.peaks (8.56, 0.67, 17.08 ppm; 4.50 A): 3 out of 3 assignments used, quality = 0.95: H LEU 35 + QG2 ILE 33 OK 84 100 - 84 - 4.7/7743=28, 4.6/6404=27...(15) H ASN 12 + QG2 ILE 33 OK 49 100 - 49 - 7251/3.2=13, 6013/2.1=6...(13) H VAL 69 + QG2 ILE 33 OK 34 100 - 34 - 7607/7641=5, 1099/7743=4...(13) Peak 7695 from cnoeabs.peaks (8.17, 0.67, 17.08 ppm; 5.14 A): 3 out of 6 assignments used, quality = 0.99: H THR 30 + QG2 ILE 33 OK 90 98 - 92 - 4.6/7636=30, 4.6/7634=29...(26) HE22 GLN 71 + QG2 ILE 33 OK 82 100 - 82 - 8666/4.4=30, 5.4/8697=24...(28) H SER 24 + QG2 ILE 33 OK 47 100 - 47 - 4.6/7708=6, 7520/2.1=5...(15) H VAL 53 - QG2 ILE 33 OK 43 100 - 43 - 6690/3.2=6, 3.6/7715=6...(15) H GLY 52 - QG2 ILE 33 OK 25 71 - 35 - 3.0/7715=6, 6661/3.2=5...(11) H LYS 84 - QG2 ILE 33 OK 13 71 - 18 - 7753/4.4=2, 7693/2.1=2...(9) Peak 7696 from cnoeabs.peaks (9.12, 1.11, 28.83 ppm; 4.71 A): 2 out of 3 assignments used, quality = 0.97: H GLN 71 + HG12 ILE 33 OK 94 100 - 94 - 7698/1.8=37, 7701/2.1=36...(20) H GLN 71 + HG13 ILE 19 OK 47 97 - 48 - 8676=11, 7701/2.1=8...(12) H GLN 71 - HG3 ARG 16 OK 21 80 - 26 - 8676=7, 3.9/7293=4...(8) Peak 7697 from cnoeabs.peaks (8.17, 1.11, 28.83 ppm; 5.13 A): 3 out of 18 assignments used, quality = 0.96: HE22 GLN 71 + HG12 ILE 33 OK 74 100 - 74 - 7700/1.8=11, 7702/2.1=11...(21) H THR 30 + HG12 ILE 33 OK 71 100 - 72 - 7646/2.1=21, 3.0/7647=12...(16) HE22 GLN 71 + HG13 ILE 19 OK 51 97 - 53 - 8708/2.1=8, 4.6/8683=6...(19) H VAL 53 - HG12 ILE 33 OK 42 99 - 42 - 6690=6, 7700/1.8=6...(10) H THR 30 - HG13 ILE 19 OK 30 96 - 32 - 7646/2.1=8, 6358/3.1=6...(11) H SER 24 - HG12 ILE 33 OK 30 98 - 30 - 7695/3.2=5, 7700/1.8=5...(8) H VAL 53 - HG3 ARG 16 OK 29 77 - 37 - ~8957=12, ~205=9, ~195=8...(5) H GLY 52 - HG12 ILE 33 OK 28 81 - 35 - 6661/4.2=4, ~7726=4...(9) H VAL 53 - HG13 ILE 19 OK 28 95 - 29 - 3.0/1770=5, 6690=5...(7) HE22 GLN 71 - HG3 ARG 16 OK 24 80 - 30 - 4.6/7293=4, 6983/3.0=3...(13) H SER 24 - HG13 ILE 19 OK 21 94 - 23 - 7522/3.1=5, ~7382=4...(7) H GLY 52 - HG13 ILE 19 OK 17 75 - 23 - 4.6/6690=3, 6151/4.8=2...(6) H LYS 84 - HG3 ARG 16 poor 10 58 - 17 - 7206/1.8=3, 7215/3.0=2...(6) H LYS 84 - HG12 ILE 33 poor 9 81 - 11 - 7700/1.8=2, 7693/3.0=1...(4) H THR 30 - HG3 ARG 16 lone 8 79 - 10 - H LYS 84 - HG13 ILE 19 lone 7 75 - 9 - 6151/4.8=2 H GLY 52 - HG3 ARG 16 lone 6 58 - 10 - 6662/4.0=3, 8193=1 H SER 24 - HG3 ARG 16 lone 5 76 - 6 - Peak 7698 from cnoeabs.peaks (9.12, 1.51, 28.83 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.97: H GLN 71 + HG13 ILE 33 OK 97 100 - 97 - 7701/2.1=38, 8678=36...(23) Peak 7699 from cnoeabs.peaks (8.53, 1.51, 28.83 ppm; 6.01 A): 2 out of 2 assignments used, quality = 0.87: H GLU 72 + HG13 ILE 33 OK 79 95 - 83 - 4.6/7698=35, 4.7/7727=33...(18) H ASN 12 + HG13 ILE 33 OK 40 57 - 70 - 4.3/8565=21, 3.5/8959=19...(11) Peak 7700 from cnoeabs.peaks (8.18, 1.51, 28.83 ppm; 5.17 A): 2 out of 7 assignments used, quality = 0.97: H THR 30 + HG13 ILE 33 OK 83 100 - 83 - 3.9/7656=25, 7646/2.1=21...(22) HE22 GLN 71 + HG13 ILE 33 OK 82 100 - 82 - 4.6/7727=25, 6.7/7698=18...(22) H VAL 53 - HG13 ILE 33 OK 41 97 - 42 - 6690/1.8=7, 7702/2.1=6...(12) H SER 24 - HG13 ILE 33 OK 33 95 - 35 - 7695/3.2=5, 7693/3.0=4...(11) H GLY 52 - HG13 ILE 33 OK 30 89 - 34 - 3.0/7726=6, 6661/4.2=5...(9) H LYS 84 - HG13 ILE 33 OK 11 89 - 12 - 7693/3.0=1, 7695/3.2=1 H ARG 66 - HG13 ILE 33 poor 8 68 - 11 - 3.6/7726=1 Peak 7701 from cnoeabs.peaks (9.12, 0.91, 13.91 ppm; 4.06 A): 2 out of 2 assignments used, quality = 0.89: H GLN 71 + QD1 ILE 33 OK 87 100 - 87 - 7698/2.1=25, 8677=23...(19) H GLN 71 + QD1 ILE 19 OK 19 52 - 38 - 8677=8, 7696/2.1=8...(8) Peak 7702 from cnoeabs.peaks (8.17, 0.91, 13.91 ppm; 3.94 A): 3 out of 12 assignments used, quality = 0.93: H THR 30 + QD1 ILE 33 OK 72 100 - 72 - 7646=21, 3.9/7731=10...(20) HE22 GLN 71 + QD1 ILE 33 OK 62 100 - 62 - 4.6/7729=13, 5.4/7728=8...(20) H VAL 53 + QD1 ILE 33 OK 32 99 - 32 - 4.0/8231=7, 6690/2.1=5...(9) H SER 24 - QD1 ILE 33 OK 21 98 - 21 - 7695/3.3=3, 4.6/7706=3...(9) H GLY 52 - QD1 ILE 33 OK 18 81 - 22 - 3.0/7728=3, 6661/4.2=3...(9) H THR 30 - QD1 ILE 19 OK 18 51 - 35 - 7646=8, 4.6/7635=5...(10) HE22 GLN 71 - QD1 ILE 19 OK 18 52 - 34 - 8708=4, 4.6/7729=3...(14) H VAL 53 - QD1 ILE 19 poor 10 50 - 20 - 4.0/8231=4, 6690/2.1=4...(4) H SER 24 - QD1 ILE 19 poor 7 49 - 14 - 7522/3.2=3, 4.6/7706=1 H LYS 84 - QD1 ILE 33 lone 6 81 - 7 - H GLY 52 - QD1 ILE 19 poor 6 36 - 16 - 4.5/8190=5, 6151/4.9=1 H LYS 84 - QD1 ILE 19 lone 2 36 - 6 - 6151/4.9=1 Peak 7703 from cnoeabs.peaks (8.34, 0.91, 13.91 ppm; 5.39 A): 4 out of 6 assignments used, quality = 0.82: H LEU 29 + QD1 ILE 33 OK 57 99 - 58 - 4.1/7635=19, 4.1/7633=18...(6) H MET 82 + QD1 ILE 33 OK 38 100 - 37 - 4.9/8912=5, 4.9/8913=5...(12) H ALA 57 + QD1 ILE 33 OK 20 76 - 26 - 8328/2.1=5, 870/7633=2...(8) H LEU 29 + QD1 ILE 19 OK 19 50 - 38 - 4.1/7635=10, 4.1/7633=9...(7) H MET 82 - QD1 ILE 19 poor 8 52 - 15 - 7159/4.1=3, 3.6/330=2 H ALA 57 - QD1 ILE 19 poor 6 33 - 17 - 8328/2.1=3, 2729/4.1=1...(4) Peak 7704 from cnoeabs.peaks (8.55, 0.91, 13.91 ppm; 5.47 A): 4 out of 6 assignments used, quality = 0.91: H LEU 35 + QD1 ILE 33 OK 67 93 - 72 - 4.7/7746=26, 4.6/1043=25...(11) H ASN 12 + QD1 ILE 33 OK 54 99 - 55 - 7251/2.1=17, 7694/3.3=11...(10) H VAL 69 + QD1 ILE 33 OK 27 92 - 30 - 7694/3.3=8, 8634/5.0=4...(8) H LEU 35 + QD1 ILE 19 OK 22 44 - 49 - 4.7/7746=9, 4.6/1043=7...(18) H ASN 12 - QD1 ILE 19 poor 9 50 - 17 - 7705/2.1=3, 7270/7277=3...(5) H VAL 69 - QD1 ILE 19 poor 6 43 - 13 - 7705/2.1=2, 7675/7646=1...(4) Peak 7705 from cnoeabs.peaks (8.55, 1.11, 28.83 ppm; 5.99 A): 4 out of 9 assignments used, quality = 0.95: H LEU 35 + HG12 ILE 33 OK 66 93 - 71 - 7777/3.2=23, 4.7/7744=20...(9) H ASN 12 + HG12 ILE 33 OK 64 99 - 64 - 4.3/8566=22, 7251/1.8=17...(10) H LEU 35 + HG13 ILE 19 OK 46 88 - 52 - 4.7/7744=14, 4.6/1027=11...(15) H VAL 69 + HG12 ILE 33 OK 28 92 - 31 - 7694/3.2=9, 7704/2.1=7...(6) H ASN 12 - HG13 ILE 19 OK 21 95 - 22 - 4.3/8566=7, 7251/1032=2...(9) H LEU 35 - HG3 ARG 16 OK 13 70 - 18 - 4.6/1027=5, 4.7/7744=3...(4) H VAL 69 - HG13 ILE 19 OK 12 87 - 14 - 1099/7744=2, 7694/1023=1 H ASN 12 - HG3 ARG 16 OK 12 77 - 16 - 4.3/8566=7, 6012/3.0=1...(4) H VAL 69 - HG3 ARG 16 lone 5 68 - 8 - 8634/3.9=1 Peak 7706 from cnoeabs.peaks (7.15, 0.91, 13.91 ppm; 3.61 A): 4 out of 10 assignments used, quality = 0.75: QD PHE 74 + QD1 ILE 33 OK 43 99 - 43 - 2.2/8758=9, 8756=8...(17) HZ PHE 74 + QD1 ILE 33 OK 38 99 - 39 - 2.2/8758=9, 3.8/8756=6...(13) H ARG 25 + QD1 ILE 33 OK 18 100 - 18 - 7708/3.3=4, 6264/3.2=2...(7) QD PHE 74 + QD1 ILE 19 OK 13 50 - 25 - 7379/3.2=5, 8756=3...(7) H ARG 25 - QD1 ILE 19 poor 9 52 - 18 - 7379/3.2=7, 7378/4.1=2...(4) HZ PHE 74 - QD1 ILE 19 poor 9 51 - 18 - 7379/3.2=4, 2.2/8758=3...(5) HD2 HIS 23 - QD1 ILE 19 poor 7 52 - 14 - 7379/3.2=8, 7378/4.1=2 QD TYR 60 - QD1 ILE 33 lone 6 90 - 7 - 7708/3.3=1 HD2 HIS 23 - QD1 ILE 33 lone 6 100 - 6 - 7708/3.3=1 QD TYR 60 - QD1 ILE 19 lone 3 42 - 7 - 7379/3.2=2, 7378/4.1=1 Peak 7707 from cnoeabs.peaks (7.15, 1.51, 28.83 ppm; 6.37 A): 3 out of 5 assignments used, quality = 0.97: QD PHE 74 + HG13 ILE 33 OK 78 100 - 79 - 8756/2.1=20, ~8758=20...(20) HZ PHE 74 + HG13 ILE 33 OK 74 100 - 74 - ~8758=20, 7708/3.2=13...(18) H ARG 25 + HG13 ILE 33 OK 43 97 - 44 - 7708/3.2=9, 7706/2.1=6...(15) HD2 HIS 23 - HG13 ILE 33 OK 17 97 - 17 - 7708/3.2=3, 7706/2.1=2...(5) QD TYR 60 - HG13 ILE 33 OK 14 73 - 19 - 7708/3.2=3, 7805/7745=2...(7) Peak 7708 from cnoeabs.peaks (7.16, 0.67, 17.08 ppm; 4.71 A): 5 out of 5 assignments used, quality = 0.94: QD PHE 74 + QG2 ILE 33 OK 64 97 - 66 - 8756/3.3=11, ~8758=9...(20) HZ PHE 74 + QG2 ILE 33 OK 60 98 - 61 - 7706/3.3=10, ~8758=9...(17) H ARG 25 + QG2 ILE 33 OK 43 100 - 42 - 7613/7641=6, 7615/7638=5...(16) QD TYR 60 + QG2 ILE 33 OK 15 95 - 16 - 7805/7743=2, 7706/3.3=2...(4) HD2 HIS 23 + QG2 ILE 33 OK 14 100 - 13 - 7506/7638=2, 7706/3.3=2...(5) Peak 7709 from cnoeabs.peaks (7.16, 1.11, 28.83 ppm; 5.45 A): 4 out of 15 assignments used, quality = 0.96: QD PHE 74 + HG12 ILE 33 OK 69 97 - 71 - 8756/2.1=17, ~8758=16...(17) HZ PHE 74 + HG12 ILE 33 OK 66 98 - 68 - ~8758=16, 7706/2.1=12...(16) QD PHE 74 + HG13 ILE 19 OK 42 93 - 46 - 7379/3.1=10, 8756/2.1=7...(16) H ARG 25 + HG12 ILE 33 OK 37 100 - 37 - 7708/3.2=9, 7706/2.1=6...(8) H ARG 25 - HG13 ILE 19 OK 34 97 - 35 - 7379/3.1=12, 7378/4.0=5...(9) HZ PHE 74 - HG13 ILE 19 OK 32 94 - 34 - 7379/3.1=8, ~8758=5...(13) HD2 HIS 23 - HG13 ILE 19 OK 29 97 - 30 - 7379/3.1=14, 7378/4.0=5...(5) QD PHE 74 - HG3 ARG 16 OK 16 75 - 22 - ~7314=4, ~7315=4...(5) HD2 HIS 23 - HG12 ILE 33 OK 16 100 - 15 - 7708/3.2=3, 7707/1.8=2...(4) HZ PHE 74 - HG3 ARG 16 OK 15 76 - 20 - ~7314=4, ~7315=4...(4) QD TYR 60 - HG12 ILE 33 OK 15 95 - 16 - 7708/3.2=3, 7706/2.1=2...(5) QD TYR 60 - HG13 ILE 19 OK 15 89 - 16 - 7379/3.1=4, 7378/4.0=3 H ARG 25 - HG3 ARG 16 lone 8 80 - 9 - HD2 HIS 23 - HG3 ARG 16 lone 4 80 - 5 - QD TYR 60 - HG3 ARG 16 lone 3 71 - 5 - Peak 7714 from cnoeabs.peaks (4.11, 1.90, 37.79 ppm; 5.05 A): 2 out of 6 assignments used, quality = 0.92: HB THR 30 + HB ILE 33 OK 89 96 - 93 - 7656/3.0=27, 7731/3.2=19...(26) HA ARG 31 + HB ILE 33 OK 29 99 - 29 - 7713/4.0=10, 7732/2.1=6...(6) HA ASP 73 - HB ILE 33 OK 20 96 - 21 - 7713/4.0=5, 7732/2.1=4...(5) HA3 GLY 47 - HB ILE 33 OK 13 81 - 15 - 8095/3.2=2, 7732/2.1=2...(5) HA LEU 62 - HB ILE 33 OK 12 63 - 19 - 7732/2.1=3, 7725/3.0=2...(7) HA LYS 80 - HB ILE 33 lone 8 81 - 10 - 7713/4.0=3, 7731/3.2=2...(4) Peak 7715 from cnoeabs.peaks (3.82, 0.67, 17.08 ppm; 4.64 A): 1 out of 7 assignments used, quality = 0.94: HA GLN 71 + QG2 ILE 33 OK 94 97 - 97 - 8697=47, 8680/3.2=20...(35) HA3 GLY 52 - QG2 ILE 33 OK 26 98 - 26 - 7726/3.2=5, 3.6/7695=4...(10) HA THR 55 - QG2 ILE 33 OK 14 100 - 14 - 7726/3.2=3, ~8296=3...(4) HB2 SER 86 - QG2 ILE 33 lone 8 100 - 8 - 7726/3.2=2, 7728/3.3=1, ~7726=1 HB3 SER 86 - QG2 ILE 33 lone 8 99 - 8 - 7726/3.2=2, 7728/3.3=1, ~7726=1 HA ARG 65 - QG2 ILE 33 lone 4 65 - 6 - 7726/3.2=1, 7728/3.3=1 HA3 GLY 58 - QG2 ILE 33 lone 3 78 - 4 - Peak 7716 from cnoeabs.peaks (3.75, 0.67, 17.08 ppm; 4.56 A): 3 out of 7 assignments used, quality = 0.95: HA LEU 35 + QG2 ILE 33 OK 80 100 - 80 - 3.8/7743=35, 4.3/7781=28...(15) HA ILE 19 + QG2 ILE 33 OK 62 90 - 69 - 4.0/1023=11, 3.2/7741=10...(25) HA3 GLY 32 + QG2 ILE 33 OK 35 65 - 54 - 3.5/6395=39, 1.8/1013=5...(9) HA ARG 36 - QG2 ILE 33 OK 21 99 - 21 - 1100/7743=4, 1125/7781=4...(9) HA ALA 57 - QG2 ILE 33 OK 20 100 - 19 - ~8328=2, 8342/3.2=2...(8) HA GLU 75 - QG2 ILE 33 OK 14 65 - 21 - 8769/4.0=3, 8778/3.3=2...(8) HA VAL 81 - QG2 ILE 33 lone 8 83 - 10 - Peak 7717 from cnoeabs.peaks (3.80, 4.03, 61.08 ppm; 5.23 A): 4 out of 6 assignments used, quality = 0.95: HA3 GLY 32 + HA ILE 33 OK 78 78 - 100 - 4.9=100 HA GLN 71 + HA ILE 33 OK 59 68 - 87 - 3.0/7721=42, 8697/3.2=26...(15) HA3 GLY 52 + HA ILE 33 OK 24 99 - 24 - 3.0/6661=7, 7715/3.2=5...(7) HA THR 55 + HA ILE 33 OK 22 90 - 24 - ~7691=13, 7715/3.2=3...(4) HB2 SER 86 - HA ILE 33 lone 7 83 - 8 - 7715/3.2=2, ~7715=1, 7726/4.2=1 HB3 SER 86 - HA ILE 33 lone 6 81 - 8 - 7715/3.2=2, ~7715=1, 7726/4.2=1 Peak 7718 from cnoeabs.peaks (2.99, 4.03, 61.08 ppm; 4.68 A): 1 out of 7 assignments used, quality = 0.62: HB2 ASN 34 + HA ILE 33 OK 62 97 - 64 - 4.0/1003=39, 1.8/7719=26...(5) HE2 LYS 84 - HA ILE 33 lone 7 96 - 7 - 6409/3.6=4 HE3 LYS 84 - HA ILE 33 lone 7 92 - 7 - 6409/3.6=4 HE2 LYS 26 - HA ILE 33 lone 6 99 - 6 - 6409/3.6=3 HE3 LYS 26 - HA ILE 33 lone 6 100 - 6 - 6409/3.6=3 HB2 TYR 60 - HA ILE 33 lone 4 65 - 6 - ~7708=1 HB3 ASN 12 - HA ILE 33 lone 1 68 - 2 - Peak 7719 from cnoeabs.peaks (2.59, 4.03, 61.08 ppm; 4.81 A): 3 out of 4 assignments used, quality = 0.73: HB3 ASN 34 + HA ILE 33 OK 65 100 - 65 - 4.0/1003=41, 1.8/7718=28...(5) HG3 MET 59 + HA ILE 33 OK 14 100 - 14 - 6410/3.6=4, 1934/3.0=2...(4) HG3 GLU 75 + HA ILE 33 OK 12 78 - 16 - 6410/3.6=4, 5.0/7038=2...(5) HB2 ASP 85 - HA ILE 33 lone 2 92 - 3 - Peak 7720 from cnoeabs.peaks (2.46, 4.03, 61.08 ppm; 5.35 A): 3 out of 5 assignments used, quality = 0.91: HG3 GLN 71 + HA ILE 33 OK 75 98 - 76 - 3.0/7721=43, 3.9/7717=9...(16) HB VAL 53 + HA ILE 33 OK 54 99 - 54 - ~8253=9, 2.1/8240=9...(16) HG2 MET 82 + HA ILE 33 OK 25 81 - 30 - 2.9/2766=5, 8912/4.2=5...(10) HB2 GLU 49 - HA ILE 33 poor 10 85 - 12 - 2375/7721=2, 4.2/6625=2 HG CYS 54 - HA ILE 33 lone 2 81 - 3 - Peak 7721 from cnoeabs.peaks (2.34, 4.03, 61.08 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.80: HB3 GLN 71 + HA ILE 33 OK 80 99 - 81 - 7727/4.2=18, 9041/3.6=17...(22) Peak 7725 from cnoeabs.peaks (4.13, 1.51, 28.83 ppm; 4.89 A): 1 out of 5 assignments used, quality = 0.93: HB THR 30 + HG13 ILE 33 OK 93 99 - 94 - 7656=39, 2.1/7665=23...(24) HA ARG 31 - HG13 ILE 33 OK 22 96 - 23 - 7713/4.6=6, 7732/3.2=4...(7) HA ASP 73 - HG13 ILE 33 OK 19 99 - 19 - 7713/4.6=3, 8671/7698=3...(5) HA LEU 62 - HG13 ILE 33 OK 14 97 - 14 - 7732/3.2=2, 7714/3.0=2...(7) HA TYR 60 - HG13 ILE 33 lone 6 96 - 6 - 3.7/7707=1 Peak 7726 from cnoeabs.peaks (3.82, 1.51, 28.83 ppm; 4.97 A): 1 out of 7 assignments used, quality = 0.97: HA GLN 71 + HG13 ILE 33 OK 97 99 - 99 - 8697/3.2=34, 3.0/7698=34...(32) HA3 GLY 52 - HG13 ILE 33 OK 30 96 - 31 - 7715/3.2=6, 3.6/7700=4...(12) HA THR 55 - HG13 ILE 33 OK 20 100 - 20 - 3.2/8296=6, 7715/3.2=3...(6) HB2 SER 86 - HG13 ILE 33 OK 10 100 - 10 - 7715/3.2=2, 7728/2.1=2...(4) HB3 SER 86 - HG13 ILE 33 OK 10 100 - 10 - 7715/3.2=2, 7728/2.1=2...(4) HA ARG 65 - HG13 ILE 33 poor 8 73 - 10 - 7728/2.1=2, ~8536=1 HA3 GLY 58 - HG13 ILE 33 lone 5 85 - 6 - Peak 7727 from cnoeabs.peaks (2.34, 1.51, 28.83 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.98: HB3 GLN 71 + HG13 ILE 33 OK 98 99 - 98 - 7721/4.2=35, 7729/2.1=33...(32) Peak 7728 from cnoeabs.peaks (3.83, 0.91, 13.91 ppm; 3.77 A): 4 out of 14 assignments used, quality = 0.94: HA GLN 71 + QD1 ILE 33 OK 90 100 - 90 - 8682=22, 3.0/7701=21...(26) HA GLN 71 + QD1 ILE 19 OK 23 52 - 44 - 8682=9, 8681/2.1=6...(15) HA3 GLY 52 + QD1 ILE 33 OK 15 83 - 18 - 7726/2.1=3, 7715/3.3=3...(6) HA THR 55 + QD1 ILE 33 OK 11 97 - 11 - ~8296=2, 7726/2.1=2, 7715/3.3=2 HB3 SER 86 - QD1 ILE 33 lone 6 100 - 6 - 7726/2.1=1 HB2 SER 86 - QD1 ILE 33 lone 6 99 - 6 - 7726/2.1=1 HA ARG 65 - QD1 ILE 33 lone 6 90 - 6 - HA3 GLY 52 - QD1 ILE 19 poor 5 37 - 13 - ~350=3, ~342=2, ~366=2...(5) HA3 GLY 58 - QD1 ILE 33 lone 3 97 - 3 - HA ARG 65 - QD1 ILE 19 lone 3 42 - 6 - 8537=1, 3.0/8536=1 HA3 GLY 58 - QD1 ILE 19 lone 2 47 - 3 - HA THR 55 - QD1 ILE 19 lone 1 48 - 3 - HB3 SER 86 - QD1 ILE 19 lone 1 51 - 1 - HB2 SER 86 - QD1 ILE 19 lone 1 51 - 1 - Peak 7729 from cnoeabs.peaks (2.34, 0.91, 13.91 ppm; 4.47 A): 2 out of 8 assignments used, quality = 0.93: HB3 GLN 71 + QD1 ILE 33 OK 91 97 - 95 - 7727/2.1=28, 7721/4.2=26...(30) HB3 GLN 71 + QD1 ILE 19 OK 23 47 - 48 - 3.0/8682=7, 7293/2.1=6...(17) HG3 GLU 14 - QD1 ILE 19 poor 3 25 - 10 - 3.0/357=1 HG2 GLU 14 - QD1 ILE 19 poor 3 25 - 10 - 3.0/357=1 HG2 MET 76 - QD1 ILE 19 lone 2 26 - 6 - ~9058=1 HG2 MET 76 - QD1 ILE 33 lone 1 63 - 2 - HG2 GLU 14 - QD1 ILE 33 lone 1 60 - 2 - HG3 GLU 14 - QD1 ILE 33 lone 1 60 - 2 - Peak 7731 from cnoeabs.peaks (4.11, 0.91, 13.91 ppm; 4.13 A): 5 out of 12 assignments used, quality = 0.90: HB THR 30 + QD1 ILE 33 OK 82 96 - 86 - 7653=22, 7656/2.1=21...(22) HA ARG 31 + QD1 ILE 33 OK 19 99 - 19 - 7713/5.0=5, 7714/3.2=4...(5) HA ASP 73 + QD1 ILE 33 OK 16 96 - 16 - 7713/5.0=3, 7714/3.2=3...(5) HA3 GLY 47 + QD1 ILE 19 OK 12 36 - 33 - 1.8/8092=11, 8095=8...(7) HB THR 30 + QD1 ILE 19 OK 11 46 - 25 - 7653=6, 3.9/7646=4...(10) HA3 GLY 47 - QD1 ILE 33 poor 9 81 - 11 - 1.8/8092=2, 8095=2...(4) HA LEU 62 - QD1 ILE 33 poor 8 63 - 13 - 7725/2.1=2, 7714/3.2=2...(5) HA LYS 80 - QD1 ILE 33 lone 7 81 - 9 - 4.5/8872=3, 7713/5.0=1 HA LEU 62 - QD1 ILE 19 poor 4 26 - 14 - ~8485=2, ~9058=2...(4) HA ARG 31 - QD1 ILE 19 lone 2 51 - 5 - HA ASP 73 - QD1 ILE 19 lone 2 46 - 5 - HA LYS 80 - QD1 ILE 19 lone 2 36 - 5 - Peak 7732 from cnoeabs.peaks (4.12, 0.67, 17.08 ppm; 5.49 A): 2 out of 7 assignments used, quality = 0.96: HB THR 30 + QG2 ILE 33 OK 93 98 - 95 - 7656/3.2=30, 7714/2.1=23...(24) HA ARG 31 + QG2 ILE 33 OK 36 100 - 37 - 7713/4.0=11, 7714/2.1=7...(8) HA ASP 73 - QG2 ILE 33 OK 25 98 - 26 - 7713/4.0=6, 7714/2.1=5...(6) HA LEU 62 - QG2 ILE 33 OK 16 71 - 22 - 7714/2.1=3, 4.9/7737=3...(8) HA3 GLY 47 - QG2 ILE 33 OK 13 73 - 18 - 7714/2.1=3, 7731/3.3=2...(7) HA LYS 80 - QG2 ILE 33 poor 9 73 - 12 - 7713/4.0=3, 7714/2.1=2...(5) HA TYR 60 - QG2 ILE 33 poor 7 65 - 10 - 3.7/7708=3, 7725/3.2=1 Peak 7734 from cnoeabs.peaks (1.28, 4.03, 61.08 ppm; 5.57 A): 2 out of 6 assignments used, quality = 0.98: QG2 THR 30 + HA ILE 33 OK 88 100 - 89 - 7665/4.2=21, 9020/3.2=19...(20) QG2 VAL 78 + HA ILE 33 OK 84 100 - 85 - 7733/3.0=15, 2.1/1002=13...(26) HG2 LYS 37 - HA ILE 33 OK 33 99 - 33 - 7735/3.0=5, 7736/3.2=5...(8) QG2 THR 70 - HA ILE 33 OK 32 76 - 43 - 7665/4.2=9, 9020/3.2=8...(8) HD3 LYS 51 - HA ILE 33 OK 27 89 - 30 - 7733/3.0=3, 3.9/1676=3...(12) HD2 LYS 51 - HA ILE 33 OK 26 87 - 30 - 7733/3.0=3, 3.9/1676=3...(12) Peak 7735 from cnoeabs.peaks (1.28, 1.90, 37.79 ppm; 4.53 A): 2 out of 6 assignments used, quality = 0.97: QG2 THR 30 + HB ILE 33 OK 88 100 - 88 - 7665/3.0=19, 2.1/7714=16...(23) QG2 VAL 78 + HB ILE 33 OK 77 100 - 77 - 8857/3.0=12, 2.1/1010=11...(27) QG2 THR 70 - HB ILE 33 OK 32 85 - 38 - 7665/3.0=8, 4.0/6962=7...(10) HG2 LYS 37 - HB ILE 33 OK 31 100 - 31 - 7736/2.1=4, 7748/3.0=3...(10) HD3 LYS 51 - HB ILE 33 OK 17 81 - 20 - 7736/2.1=3, 7734/3.0=2...(8) HD2 LYS 51 - HB ILE 33 OK 16 78 - 20 - 7736/2.1=2, 7734/3.0=2...(8) Peak 7736 from cnoeabs.peaks (1.29, 0.67, 17.08 ppm; 4.63 A): 2 out of 6 assignments used, quality = 0.97: QG2 THR 30 + QG2 ILE 33 OK 89 99 - 90 - 7665/3.2=19, ~7656=15...(24) QG2 VAL 78 + QG2 ILE 33 OK 74 99 - 75 - 8857/3.2=12, 2.1/1018=11...(28) HG2 LYS 37 - QG2 ILE 33 OK 31 97 - 32 - 7735/2.1=5, 3.0/7738=3...(12) QG2 THR 70 - QG2 ILE 33 OK 24 68 - 36 - 7665/3.2=8, 9020=5...(10) HD3 LYS 51 - QG2 ILE 33 OK 18 93 - 19 - 7735/2.1=2, 7734/3.2=2...(8) HD2 LYS 51 - QG2 ILE 33 OK 18 92 - 19 - 7735/2.1=2, 7734/3.2=2...(8) Peak 7737 from cnoeabs.peaks (1.41, 0.67, 17.08 ppm; 3.64 A): 2 out of 8 assignments used, quality = 0.83: HG LEU 35 + QG2 ILE 33 OK 81 96 - 85 - 2.1/7743=36, 7781=36...(18) QB ALA 61 + QG2 ILE 33 OK 10 93 - 11 - HG3 LYS 84 - QG2 ILE 33 lone 4 71 - 6 - 1103/7743=1 HG2 LYS 84 - QG2 ILE 33 lone 4 71 - 6 - 1103/7743=1 HG2 LYS 80 - QG2 ILE 33 lone 4 97 - 4 - QB ALA 48 - QG2 ILE 33 lone 4 65 - 6 - HG2 LYS 26 - QG2 ILE 33 lone 4 100 - 4 - HG3 LYS 26 - QG2 ILE 33 lone 4 100 - 4 - Peak 7738 from cnoeabs.peaks (1.59, 0.67, 17.08 ppm; 3.88 A): 2 out of 8 assignments used, quality = 0.98: HB3 LEU 29 + QG2 ILE 33 OK 90 100 - 90 - 7636=35, 3.1/7638=30...(21) HB3 LEU 35 + QG2 ILE 33 OK 80 97 - 83 - 3.1/7743=32, 3.0/7781=28...(19) HD2 LYS 37 - QG2 ILE 33 OK 22 100 - 22 - 3.0/7736=3, 7739/2.1=2...(8) HG12 ILE 38 - QG2 ILE 33 OK 19 68 - 27 - 1.8/7741=4, ~7898=3...(12) HD3 LYS 37 - QG2 ILE 33 OK 18 87 - 20 - 3.0/7736=3, 7739/2.1=2...(6) HG3 LYS 21 - QG2 ILE 33 OK 14 100 - 14 - 1102/7743=2, 1094/7781=2...(4) HG LEU 20 - QG2 ILE 33 OK 10 63 - 16 - ~7440=3, 7913/7743=3...(5) HG3 ARG 31 - QG2 ILE 33 lone 6 65 - 9 - 3.9/7732=3, 2.9/7751=2 Peak 7739 from cnoeabs.peaks (1.59, 1.90, 37.79 ppm; 4.76 A): 2 out of 8 assignments used, quality = 0.99: HB3 LEU 29 + HB ILE 33 OK 94 100 - 94 - 7636/2.1=42, ~7634=30...(21) HB3 LEU 35 + HB ILE 33 OK 89 97 - 92 - ~7743=26, ~7781=25...(21) HD2 LYS 37 - HB ILE 33 OK 28 100 - 28 - 3.0/7735=4, 7738/2.1=4...(12) HG12 ILE 38 - HB ILE 33 OK 24 68 - 35 - 3.1/7885=5, ~7898=5...(12) HD3 LYS 37 - HB ILE 33 OK 23 87 - 27 - 3.0/7735=4, 7738/2.1=3...(9) HG LEU 20 - HB ILE 33 OK 13 63 - 21 - ~7440=4, 2.1/7423=4...(6) HG3 LYS 21 - HB ILE 33 OK 13 100 - 13 - 7738/2.1=3, 1102/7742=2...(4) HG3 ARG 31 - HB ILE 33 poor 7 65 - 11 - 3.9/7714=4, ~7751=2, 7738/2.1=1 Peak 7740 from cnoeabs.peaks (1.02, 1.90, 37.79 ppm; 4.57 A): 3 out of 6 assignments used, quality = 0.98: QD2 LEU 29 + HB ILE 33 OK 78 85 - 92 - 7641/2.1=35, ~7638=30...(23) QD1 LEU 29 + HB ILE 33 OK 71 78 - 90 - 7638/2.1=35, ~7641=28...(21) QG2 ILE 19 + HB ILE 33 OK 65 78 - 83 - 7741/2.1=11, 3.1/1008=10...(36) HG13 ILE 38 - HB ILE 33 OK 21 60 - 36 - 3.1/7885=5, ~7898=5...(11) QG1 VAL 50 - HB ILE 33 OK 14 65 - 21 - 7741/2.1=3, 8163=3...(5) HG13 ILE 22 - HB ILE 33 OK 12 97 - 12 - ~7498=3, 7741/2.1=2, 7749/3.0=2 Peak 7741 from cnoeabs.peaks (1.01, 0.67, 17.08 ppm; 3.37 A): 3 out of 6 assignments used, quality = 0.95: QD1 LEU 29 + QG2 ILE 33 OK 78 95 - 82 - 7638=35, 2.1/7641=24...(20) QG2 ILE 19 + QG2 ILE 33 OK 56 95 - 60 - 3.1/1023=8, 348/3.2=7...(27) QD2 LEU 29 + QG2 ILE 33 OK 49 63 - 78 - 2.1/7638=29, 3.1/7636=18...(20) HG13 ILE 38 - QG2 ILE 33 OK 21 83 - 26 - 7914/7743=5, ~7898=2...(12) QG1 VAL 50 - QG2 ILE 33 OK 13 87 - 15 - 8165/7781=2, 8983/7743=2...(5) HG13 ILE 22 - QG2 ILE 33 lone 8 100 - 8 - ~7498=2 Peak 7742 from cnoeabs.peaks (0.07, 1.90, 37.79 ppm; 5.83 A): 1 out of 1 assignment used, quality = 0.98: QD2 LEU 35 + HB ILE 33 OK 98 100 - 98 - 7743/2.1=50, 7745/3.0=43...(26) Peak 7743 from cnoeabs.peaks (0.07, 0.67, 17.08 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.78: QD2 LEU 35 + QG2 ILE 33 OK 78 100 - 79 - 2.1/7781=26, 7745/3.2=16...(17) Peak 7744 from cnoeabs.peaks (0.07, 1.11, 28.83 ppm; 4.59 A): 2 out of 3 assignments used, quality = 0.97: QD2 LEU 35 + HG12 ILE 33 OK 92 100 - 92 - 7743/3.2=39, 7745/1.8=36...(16) QD2 LEU 35 + HG13 ILE 19 OK 63 97 - 66 - 7793/2.1=11, ~7784=9...(22) QD2 LEU 35 - HG3 ARG 16 OK 14 79 - 17 - 7804/3.9=4, 7743/1023=3...(5) Peak 7745 from cnoeabs.peaks (0.07, 1.51, 28.83 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.95: QD2 LEU 35 + HG13 ILE 33 OK 95 100 - 95 - 7743/3.2=42, 7746/2.1=32...(19) Peak 7746 from cnoeabs.peaks (0.06, 0.91, 13.91 ppm; 4.12 A): 2 out of 2 assignments used, quality = 0.89: QD2 LEU 35 + QD1 ILE 33 OK 84 97 - 87 - 7743/3.3=33, 7745/2.1=27...(17) QD2 LEU 35 + QD1 ILE 19 OK 28 47 - 59 - 7793=12, 7744/2.1=9...(20) Peak 7747 from cnoeabs.peaks (1.29, 0.91, 13.91 ppm; 3.64 A): 3 out of 12 assignments used, quality = 0.93: QG2 THR 30 + QD1 ILE 33 OK 75 99 - 76 - 7665/2.1=15, 7654=13...(21) QG2 VAL 78 + QD1 ILE 33 OK 63 99 - 64 - 8857/2.1=11, 2608=10...(23) QG2 THR 70 + QD1 ILE 33 OK 25 68 - 36 - 4.0/7701=15, 7665/2.1=7...(9) QG2 VAL 78 - QD1 ILE 19 OK 20 50 - 41 - 8857/2.1=7, 2608=5...(19) HG2 LYS 37 - QD1 ILE 33 OK 19 97 - 20 - 7736/3.3=2, 7735/3.2=2...(7) HD3 LYS 51 - QD1 ILE 33 OK 12 93 - 12 - 7736/3.3=1, 7735/3.2=1...(4) HD2 LYS 51 - QD1 ILE 33 OK 11 92 - 12 - 7736/3.3=1, 7735/3.2=1 QG2 THR 30 - QD1 ILE 19 OK 10 50 - 20 - 2.1/7653=3, 4.0/7646=3...(6) HD3 LYS 51 - QD1 ILE 19 poor 10 44 - 22 - ~7403=4, 6.2/8190=3...(9) HD2 LYS 51 - QD1 ILE 19 poor 10 43 - 22 - ~7403=4, 6.2/8190=3...(9) HG2 LYS 37 - QD1 ILE 19 poor 7 48 - 15 - 1.8/7862=3, 3.9/7834=2 QG2 THR 70 - QD1 ILE 19 lone 3 29 - 9 - 4.0/8677=3, 7654=1 Peak 7748 from cnoeabs.peaks (1.27, 1.51, 28.83 ppm; 4.66 A): 3 out of 5 assignments used, quality = 0.98: QG2 THR 30 + HG13 ILE 33 OK 87 97 - 90 - 2.1/7656=28, 7665=25...(23) QG2 VAL 78 + HG13 ILE 33 OK 70 97 - 72 - 8857/1.8=14, 2.1/1034=11...(23) QG2 THR 70 + HG13 ILE 33 OK 53 99 - 54 - 4.0/7698=25, 7665=11...(11) HG2 LYS 37 - HG13 ILE 33 OK 27 99 - 27 - 7735/3.0=4, 7736/3.2=3...(9) HG2 LYS 21 - HG13 ILE 33 OK 11 83 - 14 - 7785/8981=3, 3.6/7475=3...(4) Peak 7749 from cnoeabs.peaks (1.01, 1.51, 28.83 ppm; 4.32 A): 3 out of 6 assignments used, quality = 0.97: QD1 LEU 29 + HG13 ILE 33 OK 74 89 - 84 - 7638/3.2=31, ~7641=19...(20) QG2 ILE 19 + HG13 ILE 33 OK 73 89 - 82 - 348/1.8=12, 3.1/1032=12...(33) QD2 LEU 29 + HG13 ILE 33 OK 61 73 - 83 - 7641/3.2=23, ~7638=21...(21) HG13 ILE 38 - HG13 ILE 33 OK 23 73 - 31 - 7914/7745=6, ~7898=6...(11) QG1 VAL 50 - HG13 ILE 33 OK 16 78 - 20 - 7741/3.2=2, 8163/3.0=2...(6) HG13 ILE 22 - HG13 ILE 33 OK 12 99 - 12 - ~7498=4, 7741/3.2=1, 7740/3.0=1 Peak 7751 from cnoeabs.peaks (1.81, 0.67, 17.08 ppm; 4.44 A): 7 out of 11 assignments used, quality = 0.75: HG2 PRO 11 + QG2 ILE 33 OK 43 63 - 69 - ~8565=10, ~8566=10...(30) HG2 ARG 63 + QG2 ILE 33 OK 16 99 - 16 - 2067/3.2=3, 4.0/1012=3...(5) HG2 ARG 25 + QG2 ILE 33 OK 14 97 - 15 - 4.8/7708=4, 2.9/1014=1 HG3 ARG 25 + QG2 ILE 33 OK 14 95 - 15 - 4.8/7708=4, 2.9/1014=1 HB3 ARG 31 + QG2 ILE 33 OK 12 73 - 16 - 3.0/7732=4, ~7714=3...(4) HB2 ARG 31 + QG2 ILE 33 OK 12 73 - 16 - 3.0/7732=4, ~7714=3...(4) HB3 LYS 21 + QG2 ILE 33 OK 10 90 - 11 - 2.9/7738=2, 7786/9056=2 HB2 ARG 36 - QG2 ILE 33 lone 7 81 - 9 - 3.0/7716=3 HB2 ARG 66 - QG2 ILE 33 lone 5 78 - 6 - HB3 GLU 56 - QG2 ILE 33 lone 4 63 - 7 - QE MET 76 - QG2 ILE 33 lone 3 73 - 4 - Peak 7754 from cnoeabs.peaks (8.17, 2.98, 38.06 ppm; 5.34 A): 2 out of 6 assignments used, quality = 0.97: HE22 GLN 71 + HB2 ASN 34 OK 92 100 - 92 - 1.7/7757=49, ~7760=37...(9) H THR 30 + HB2 ASN 34 OK 58 100 - 58 - 9013/3.0=25, 7675/4.6=14...(8) H VAL 53 - HB2 ASN 34 OK 12 99 - 12 - 7753/4.0=3, 7755/1.8=3 H LYS 84 - HB2 ASN 34 OK 10 81 - 12 - 5.7/7767=2, 7755/1.8=2...(4) H SER 24 - HB2 ASN 34 lone 9 98 - 9 - 7753/4.0=3, 7755/1.8=2 H GLY 52 - HB2 ASN 34 lone 8 81 - 9 - 7753/4.0=2, 7755/1.8=1...(4) Peak 7755 from cnoeabs.peaks (8.17, 2.59, 38.06 ppm; 5.55 A): 2 out of 6 assignments used, quality = 0.97: HE22 GLN 71 + HB3 ASN 34 OK 92 100 - 92 - 1.7/7760=49, ~7757=41...(9) H THR 30 + HB3 ASN 34 OK 59 98 - 60 - 9013/3.0=25, 7675/4.6=15...(8) H VAL 53 - HB3 ASN 34 OK 14 100 - 14 - 7753/4.0=4, 7754/1.8=3...(4) H LYS 84 - HB3 ASN 34 OK 12 71 - 17 - 5.7/7768=3, 5.7/7768=3...(6) H SER 24 - HB3 ASN 34 OK 10 100 - 10 - 7753/4.0=3, 7754/1.8=2 H GLY 52 - HB3 ASN 34 poor 7 71 - 10 - 7753/4.0=2, 7754/1.8=2...(4) Peak 7757 from cnoeabs.peaks (6.51, 2.98, 38.06 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.78: HE21 GLN 71 + HB2 ASN 34 OK 78 99 - 79 - 7760/1.8=35, 7756/4.0=27...(9) Peak 7758 from cnoeabs.peaks (7.19, 2.98, 38.06 ppm; 5.36 A): 3 out of 3 assignments used, quality = 0.91: H LYS 37 + HB2 ASN 34 OK 80 100 - 81 - 7858/1.8=30, 7859=23...(10) H ALA 61 + HB2 ASN 34 OK 45 83 - 54 - 7759/1.8=15, 7762/3.5=11...(11) QD TYR 60 + HB2 ASN 34 OK 16 89 - 18 - 7759/1.8=5, 6440/4.6=5...(4) Peak 7759 from cnoeabs.peaks (7.19, 2.59, 38.06 ppm; 5.11 A): 3 out of 3 assignments used, quality = 0.91: H LYS 37 + HB3 ASN 34 OK 77 100 - 78 - 7858=28, 7859/1.8=21...(10) H ALA 61 + HB3 ASN 34 OK 49 90 - 54 - 7758/1.8=12, 7762/3.5=11...(14) QD TYR 60 + HB3 ASN 34 OK 17 81 - 21 - 4.5/6795=6, 7758/1.8=4...(5) Peak 7760 from cnoeabs.peaks (6.51, 2.59, 38.06 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.85: HE21 GLN 71 + HB3 ASN 34 OK 85 100 - 86 - 7757/1.8=42, 8693=30...(10) Peak 7763 from cnoeabs.peaks (4.03, 2.98, 38.06 ppm; 5.00 A): 4 out of 11 assignments used, quality = 0.93: HA ILE 33 + HB2 ASN 34 OK 74 100 - 74 - 1003/4.0=43, 7718=33...(4) HA THR 30 + HB2 ASN 34 OK 43 100 - 43 - ~9013=12, 3.0/7754=9...(7) HA ALA 61 + HB2 ASN 34 OK 37 81 - 46 - 3.0/7758=10, ~7759=8...(10) HA2 GLY 32 + HB2 ASN 34 OK 26 97 - 27 - 4.9/7718=17, 6402/4.0=7 HA PHE 74 - HB2 ASN 34 lone 7 99 - 7 - 7764/1.8=2, 6402/4.0=2 HA ARG 63 - HB2 ASN 34 lone 7 99 - 7 - ~6842=2, 7764/1.8=1 HA ALA 48 - HB2 ASN 34 lone 7 99 - 6 - 7764/1.8=1, ~7775=1, ~7773=1 HD3 PRO 11 - HB2 ASN 34 lone 6 100 - 6 - 6402/4.0=3, 7764/1.8=1 HA ALA 79 - HB2 ASN 34 lone 5 100 - 5 - 6402/4.0=2 HB3 SER 24 - HB2 ASN 34 lone 3 63 - 4 - 4.1/7754=1 HA3 GLY 44 - HB2 ASN 34 lone 3 73 - 4 - Peak 7764 from cnoeabs.peaks (4.03, 2.59, 38.06 ppm; 5.34 A): 4 out of 11 assignments used, quality = 0.95: HA ILE 33 + HB3 ASN 34 OK 77 100 - 77 - 1003/4.0=46, 7719=34...(4) HA THR 30 + HB3 ASN 34 OK 48 100 - 48 - ~9013=14, 3.0/7755=10...(8) HA ALA 61 + HB3 ASN 34 OK 41 81 - 51 - 3.0/7759=13, ~7758=8...(11) HA2 GLY 32 + HB3 ASN 34 OK 30 97 - 31 - 4.9/7719=19, 6402/4.0=7 HA PHE 74 - HB3 ASN 34 OK 11 99 - 11 - 3.6/7048=3, 6402/4.0=2 HD3 PRO 11 - HB3 ASN 34 lone 8 100 - 8 - 6402/4.0=3, 7763/1.8=1 HA ARG 63 - HB3 ASN 34 lone 8 99 - 8 - ~6842=2, 7763/1.8=1 HA ALA 48 - HB3 ASN 34 lone 8 99 - 7 - 7763/1.8=1, ~7775=1, ~7773=1 HA ALA 79 - HB3 ASN 34 lone 6 100 - 6 - 6402/4.0=2, 7763/1.8=1 HB3 SER 24 - HB3 ASN 34 lone 4 63 - 6 - 4.1/7755=1 HA3 GLY 44 - HB3 ASN 34 lone 3 73 - 4 - Peak 7767 from cnoeabs.peaks (1.65, 2.98, 38.06 ppm; 4.00 A): 4 out of 17 assignments used, quality = 0.92: HB3 LYS 37 + HB2 ASN 34 OK 66 92 - 72 - 7835=10, 4.0/7859=9...(21) HB2 LYS 37 + HB2 ASN 34 OK 62 87 - 72 - 7835=10, 4.0/7859=9...(20) HD3 LYS 84 + HB2 ASN 34 OK 23 95 - 24 - 7768/1.8=4, ~7768=3...(11) HD2 LYS 84 + HB2 ASN 34 OK 23 93 - 24 - 7768/1.8=4, ~7768=3...(11) HD3 LYS 26 - HB2 ASN 34 OK 18 89 - 21 - 7768/1.8=3, 7771/3.5=2...(11) HD2 LYS 26 - HB2 ASN 34 OK 18 87 - 21 - 7768/1.8=3, ~7768=2...(11) HG LEU 62 - HB2 ASN 34 OK 11 87 - 13 - 5.2/1055=3, 2013/3.5=3...(6) QB ALA 77 - HB2 ASN 34 lone 6 87 - 7 - 7766/4.0=1 HB2 LYS 51 - HB2 ASN 34 lone 6 93 - 6 - HG LEU 20 - HB2 ASN 34 lone 4 63 - 6 - ~7773=1, ~7775=1 HG12 ILE 22 - HB2 ASN 34 lone 4 97 - 4 - HB3 MET 76 - HB2 ASN 34 lone 3 81 - 3 - HG3 ARG 66 - HB2 ASN 34 lone 2 83 - 3 - HG2 ARG 66 - HB2 ASN 34 lone 2 78 - 3 - HD3 LYS 21 - HB2 ASN 34 lone 2 78 - 2 - HD2 LYS 21 - HB2 ASN 34 lone 2 78 - 2 - HG3 ARG 31 - HB2 ASN 34 lone 1 60 - 2 - Peak 7768 from cnoeabs.peaks (1.65, 2.59, 38.06 ppm; 4.22 A): 4 out of 17 assignments used, quality = 0.95: HB3 LYS 37 + HB3 ASN 34 OK 68 92 - 74 - 4.0/7858=12, 7767/1.8=11...(20) HB2 LYS 37 + HB3 ASN 34 OK 64 87 - 74 - 4.0/7858=12, 7767/1.8=10...(20) HD3 LYS 84 + HB3 ASN 34 OK 31 95 - 33 - 3.0/1060=4, 3.0/1060=4...(12) HD2 LYS 84 + HB3 ASN 34 OK 31 93 - 33 - 3.0/1060=4, 3.0/1060=4...(12) HD3 LYS 26 - HB3 ASN 34 OK 25 89 - 28 - 3.0/1060=4, 3.0/1060=3...(12) HD2 LYS 26 - HB3 ASN 34 OK 25 87 - 28 - 3.0/1060=4, 3.0/1060=3...(12) HG LEU 62 - HB3 ASN 34 OK 13 87 - 15 - 5.2/1062=3, 2013/3.5=3...(6) QB ALA 77 - HB3 ASN 34 lone 8 87 - 9 - 7766/4.0=1, 7767/1.8=1 HB2 LYS 51 - HB3 ASN 34 lone 6 93 - 7 - 7847/7760=1 HG LEU 20 - HB3 ASN 34 lone 5 63 - 7 - ~7773=1, ~7775=1 HB3 MET 76 - HB3 ASN 34 lone 4 81 - 5 - 4.0/7061=1 HG12 ILE 22 - HB3 ASN 34 lone 4 97 - 4 - HG3 ARG 66 - HB3 ASN 34 lone 3 83 - 3 - HG2 ARG 66 - HB3 ASN 34 lone 3 78 - 3 - HD3 LYS 21 - HB3 ASN 34 lone 3 78 - 3 - HD2 LYS 21 - HB3 ASN 34 lone 3 78 - 3 - HG3 ARG 31 - HB3 ASN 34 lone 1 60 - 2 - Peak 7778 from cnoeabs.peaks (0.73, 3.75, 56.62 ppm; 3.91 A): 2 out of 3 assignments used, quality = 0.96: QD1 LEU 17 + HA LEU 35 OK 84 100 - 84 - 7329/3.8=21, 7320/3.0=18...(17) QD1 LEU 20 + HA LEU 35 OK 73 95 - 77 - 7439/3.8=23, 7780/3.0=17...(21) QD1 ILE 22 - HA LEU 35 OK 15 71 - 22 - 7486=4, 3.2/543=2...(9) Peak 7779 from cnoeabs.peaks (0.73, 1.06, 41.37 ppm; 3.43 A): 2 out of 2 assignments used, quality = 0.96: QD1 LEU 20 + HB2 LEU 35 OK 81 99 - 82 - 7439/3.1=22, 7780/1.8=18...(29) QD1 LEU 17 + HB2 LEU 35 OK 78 97 - 80 - 7320=26, 7780/1.8=17...(19) Peak 7780 from cnoeabs.peaks (0.73, 1.58, 41.37 ppm; 3.43 A): 2 out of 2 assignments used, quality = 0.97: QD1 LEU 20 + HB3 LEU 35 OK 84 99 - 84 - 7439/3.1=22, 7779/1.8=18...(31) QD1 LEU 17 + HB3 LEU 35 OK 79 97 - 81 - 7321=21, 7320/1.8=19...(20) Peak 7781 from cnoeabs.peaks (0.68, 1.42, 26.30 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.88: QG2 ILE 33 + HG LEU 35 OK 88 99 - 89 - 7743/2.1=41, 7737=33...(19) Peak 7782 from cnoeabs.peaks (0.74, 0.07, 20.80 ppm; 3.30 A): 4 out of 7 assignments used, quality = 0.99: QD1 LEU 17 + QD2 LEU 35 OK 75 98 - 76 - 7329=19, 7328/2.1=13...(22) QD2 LEU 20 + QD2 LEU 35 OK 71 85 - 83 - 2.1/7439=24, 7438=21...(32) QG2 ILE 38 + QD2 LEU 35 OK 67 83 - 80 - 3.2/7912=17, 7911=17...(23) QD1 LEU 20 + QD2 LEU 35 OK 60 71 - 84 - 7439=20, 2.1/7438=20...(30) QD1 ILE 22 - QD2 LEU 35 OK 18 95 - 19 - 2.1/8983=2, 7486/3.8=2...(6) HG3 LYS 51 - QD2 LEU 35 OK 15 87 - 17 - 1.8/7438=3, 7438=3, 418/7439=1 HG2 LYS 51 - QD2 LEU 35 OK 15 85 - 17 - 1.8/7438=3, 7438=3, 418/7439=1 Peak 7783 from cnoeabs.peaks (0.74, 0.60, 25.39 ppm; 3.49 A): 4 out of 7 assignments used, quality = 0.99: QD1 LEU 17 + QD1 LEU 35 OK 83 100 - 83 - 7329/2.1=22, 7328=17...(22) QD1 LEU 20 + QD1 LEU 35 OK 75 89 - 85 - 7439/2.1=25, ~7438=13...(27) QD2 LEU 20 + QD1 LEU 35 OK 51 65 - 78 - ~7439=17, 7438/2.1=15...(26) QG2 ILE 38 + QD1 LEU 35 OK 49 63 - 79 - 7911/2.1=14, ~7910=13...(22) QD1 ILE 22 - QD1 LEU 35 OK 15 81 - 18 - 2.1/8984=2, 7782/2.1=2...(6) HG3 LYS 51 - QD1 LEU 35 poor 8 68 - 12 - 7438/2.1=2, ~7438=2, ~7782=1 HG2 LYS 51 - QD1 LEU 35 poor 8 65 - 12 - 7438/2.1=2, ~7438=2, ~7782=1 Peak 7784 from cnoeabs.peaks (0.88, 0.60, 25.39 ppm; 3.74 A): 6 out of 6 assignments used, quality = 0.84: QD2 LEU 17 + QD1 LEU 35 OK 45 60 - 75 - ~7329=17, 2.1/7328=16...(18) QD1 ILE 19 + QD1 LEU 35 OK 42 95 - 45 - ~7744=6, 7406/2.1=6...(13) QD2 LEU 41 + QD1 LEU 35 OK 20 99 - 20 - 7795/3.1=3, ~7793=3...(9) QD1 LEU 41 + QD1 LEU 35 OK 17 81 - 21 - 7793/2.1=3, ~7794=2...(9) QD2 LEU 62 + QD1 LEU 35 OK 14 98 - 14 - 7812/5.0=2, 7795/3.1=2...(6) QD1 LEU 62 + QD1 LEU 35 OK 13 96 - 13 - 8482/2.1=2, ~7794=2...(5) Peak 7785 from cnoeabs.peaks (1.25, 0.60, 25.39 ppm; 3.91 A): 2 out of 5 assignments used, quality = 0.79: HG2 LYS 21 + QD1 LEU 35 OK 74 100 - 74 - 7463=24, 4.0/7458=11...(22) HG2 LYS 37 + QD1 LEU 35 OK 20 65 - 31 - 3.0/1110=4, 5.0/7830=3...(11) QG2 THR 70 - QD1 LEU 35 poor 10 97 - 10 - ~9055=1 QG2 THR 30 - QD1 LEU 35 poor 7 57 - 13 - 4.0/7807=3, 3.2/7800=2...(5) QG2 VAL 78 - QD1 LEU 35 poor 7 60 - 12 - ~7793=2, 8835/7798=1...(4) Peak 7786 from cnoeabs.peaks (1.79, 0.60, 25.39 ppm; 4.90 A): 3 out of 11 assignments used, quality = 0.92: HB3 LYS 21 + QD1 LEU 35 OK 86 100 - 86 - 2.9/7785=26, 3.0/7458=19...(23) HB2 ARG 66 + QD1 LEU 35 OK 27 99 - 27 - 4.6/6919=10, 2219/5.0=6...(6) HB2 LYS 84 + QD1 LEU 35 OK 24 78 - 30 - 2.9/1111=5, 2.9/1111=5...(10) HG3 ARG 25 - QD1 LEU 35 OK 19 100 - 19 - 4.8/7808=6, 7540/2.1=1...(6) HG2 ARG 25 - QD1 LEU 35 OK 19 100 - 19 - 4.8/7808=6, 7540/2.1=1...(6) HG2 PRO 11 - QD1 LEU 35 OK 11 95 - 12 - 7751/9056=2, 2.3/8702=2 QE MET 76 - QD1 LEU 35 OK 11 98 - 11 - 6.1/7456=2, 5.3/7800=1 HB3 ARG 31 - QD1 LEU 35 lone 9 98 - 9 - 469/7785=1 HB2 ARG 31 - QD1 LEU 35 lone 9 98 - 9 - 469/7785=1 HG2 ARG 63 - QD1 LEU 35 lone 6 76 - 8 - 6450/5.0=1 HB3 GLU 49 - QD1 LEU 35 lone 5 92 - 6 - Peak 7787 from cnoeabs.peaks (1.99, 0.60, 25.39 ppm; 4.27 A): 4 out of 13 assignments used, quality = 1.00: HB2 LEU 20 + QD1 LEU 35 OK 93 100 - 93 - 7432/2.1=27, ~7436=25...(27) HB2 LYS 21 + QD1 LEU 35 OK 77 97 - 79 - 2.9/7785=22, 3.0/7458=16...(21) HB ILE 19 + QD1 LEU 35 OK 60 97 - 62 - 3.2/7784=9, 2.1/8984=8...(20) HG12 ILE 19 + QD1 LEU 35 OK 56 97 - 57 - 2.1/7784=12, ~7744=9...(15) HB2 GLU 75 - QD1 LEU 35 OK 26 83 - 31 - 3.0/8779=5, 4.0/8777=4...(10) HG2 GLU 75 - QD1 LEU 35 OK 15 63 - 24 - 1.8/8783=4, 4.1/8779=4...(7) HB2 GLU 13 - QD1 LEU 35 lone 8 95 - 8 - ~7789=1 HB2 GLU 14 - QD1 LEU 35 lone 8 100 - 7 - HB2 ARG 63 - QD1 LEU 35 lone 6 93 - 7 - HB3 ARG 63 - QD1 LEU 35 lone 6 92 - 7 - HB3 GLU 14 - QD1 LEU 35 lone 6 93 - 6 - HG2 GLU 13 - QD1 LEU 35 lone 5 73 - 7 - HB3 HIS 4 - QD1 LEU 35 lone 3 90 - 3 - 4.0/1114=1 Peak 7788 from cnoeabs.peaks (1.99, 0.07, 20.80 ppm; 4.85 A): 4 out of 13 assignments used, quality = 1.00: HB2 LEU 20 + QD2 LEU 35 OK 95 97 - 98 - 1.8/7436=42, 7432=42...(30) HB2 LYS 21 + QD2 LEU 35 OK 84 100 - 84 - 3.0/7459=25, ~7785=17...(25) HB ILE 19 + QD2 LEU 35 OK 74 100 - 75 - 3.0/7744=13, 3.2/7793=10...(30) HG12 ILE 19 + QD2 LEU 35 OK 69 100 - 69 - 1.8/7744=16, 2.1/7793=12...(24) HB2 GLU 75 - QD2 LEU 35 OK 36 93 - 38 - 1.8/7789=7, ~8779=5...(15) HG2 GLU 75 - QD2 LEU 35 OK 26 78 - 34 - 8781/7912=10, 3.0/7789=6...(10) HB2 GLU 13 - QD2 LEU 35 OK 12 99 - 12 - 1.8/7789=2 HB2 GLU 14 - QD2 LEU 35 OK 12 100 - 12 - 7323/7329=2, 422/7439=1 HG2 GLU 13 - QD2 LEU 35 poor 10 87 - 11 - 3.0/7789=1, 7261/2.1=1 HB3 GLU 14 - QD2 LEU 35 lone 8 83 - 10 - 422/7439=1, 7323/7329=1 HB2 ARG 63 - QD2 LEU 35 lone 8 99 - 8 - HB3 ARG 63 - QD2 LEU 35 lone 8 98 - 8 - HB3 HIS 4 - QD2 LEU 35 lone 4 97 - 4 - 4.0/1106=2 Peak 7789 from cnoeabs.peaks (2.10, 0.07, 20.80 ppm; 4.47 A): 1 out of 9 assignments used, quality = 0.98: HB ILE 38 + QD2 LEU 35 OK 98 100 - 98 - 7910=39, 2.1/7911=37...(26) HB3 GLU 75 - QD2 LEU 35 OK 36 99 - 36 - ~8779=4, 1074/3.8=4...(16) HB2 LEU 41 - QD2 LEU 35 OK 31 99 - 31 - 3.1/7793=5, 1074/3.8=3...(12) QE MET 27 - QD2 LEU 35 OK 27 98 - 28 - 7627/7643=5, 7572/4.7=4...(12) HB2 MET 27 - QD2 LEU 35 OK 11 78 - 14 - 7627/7643=3, 807/7910=1...(6) HB2 MET 82 - QD2 LEU 35 poor 9 92 - 10 - 1074/3.8=1 HB3 GLU 13 - QD2 LEU 35 poor 9 87 - 10 - HB3 MET 82 - QD2 LEU 35 lone 8 87 - 9 - 1074/3.8=1 HB3 PRO 43 - QD2 LEU 35 lone 1 60 - 2 - Peak 7790 from cnoeabs.peaks (1.99, 1.06, 41.37 ppm; 5.77 A): 4 out of 13 assignments used, quality = 1.00: HB2 LEU 20 + HB2 LEU 35 OK 97 98 - 99 - 7432/3.1=39, ~7436=34...(29) HB2 LYS 21 + HB2 LEU 35 OK 86 99 - 87 - ~7459=22, ~7785=19...(23) HB ILE 19 + HB2 LEU 35 OK 78 99 - 79 - ~7744=10, ~7784=8...(29) HG12 ILE 19 + HB2 LEU 35 OK 73 100 - 74 - ~7744=12, ~7784=10...(21) HB2 GLU 75 - HB2 LEU 35 OK 38 92 - 41 - ~8779=5, ~7789=5...(17) HG2 GLU 75 - HB2 LEU 35 OK 23 76 - 31 - ~8783=5, ~7789=4...(12) HB2 GLU 13 - HB2 LEU 35 OK 13 99 - 12 - ~7789=1, 7788/3.1=1...(5) HG2 GLU 13 - HB2 LEU 35 OK 10 85 - 12 - 7261/3.0=1, ~7789=1, ~7260=1 HB2 GLU 14 - HB2 LEU 35 lone 9 100 - 9 - 7323/7320=1, 7788/3.1=1 HB2 ARG 63 - HB2 LEU 35 lone 8 98 - 8 - HB3 ARG 63 - HB2 LEU 35 lone 8 97 - 8 - HB3 GLU 14 - HB2 LEU 35 lone 7 85 - 8 - HB3 HIS 4 - HB2 LEU 35 lone 6 97 - 6 - 4.0/1082=2 Peak 7792 from cnoeabs.peaks (0.97, 3.75, 56.62 ppm; 4.26 A): 5 out of 7 assignments used, quality = 0.95: HG13 ILE 38 + HA LEU 35 OK 68 89 - 77 - 4.6/1073=22, 7914/3.8=20...(13) QD1 LEU 29 + HA LEU 35 OK 55 73 - 75 - 7639/3.8=14, 2.1/1067=12...(20) QG1 VAL 50 + HA LEU 35 OK 33 85 - 39 - 2.1/1067=9, 1647/3.0=7...(10) QG2 VAL 69 + HA LEU 35 OK 30 100 - 30 - 2322/3.0=7, 4.0/1065=7...(7) QG2 ILE 19 + HA LEU 35 OK 29 73 - 40 - 2.1/336=5, 344=4...(19) QG1 VAL 69 - HA LEU 35 OK 21 85 - 25 - 4.0/1065=7, 2328/3.0=4...(6) QG1 VAL 81 - HA LEU 35 OK 14 96 - 14 - 2738=1, 2.1/2732=1, 4.0/7148=1 Peak 7793 from cnoeabs.peaks (0.89, 0.07, 20.80 ppm; 4.14 A): 2 out of 7 assignments used, quality = 0.96: QD1 ILE 33 + QD2 LEU 35 OK 87 95 - 92 - 7746=34, 3.3/7743=34...(19) QD1 ILE 19 + QD2 LEU 35 OK 66 99 - 67 - 2.1/7744=11, 7746=11...(24) QD1 LEU 41 - QD2 LEU 35 OK 34 100 - 34 - 3.1/7789=4, ~7784=3...(14) QD1 LEU 62 - QD2 LEU 35 OK 21 99 - 21 - 8482/2.1=3, ~7784=2...(7) QG1 VAL 78 - QD2 LEU 35 OK 19 95 - 20 - 1018/7743=3, 7897/7912=3...(6) QD2 LEU 41 - QD2 LEU 35 OK 18 71 - 25 - 7784/2.1=4, 3.1/7789=4...(9) QD2 LEU 62 - QD2 LEU 35 poor 10 63 - 15 - 7784/2.1=3, ~7784=2...(6) Peak 7794 from cnoeabs.peaks (0.85, 1.06, 41.37 ppm; 5.38 A): 1 out of 3 assignments used, quality = 0.95: QD2 LEU 17 + HB2 LEU 35 OK 95 99 - 96 - ~7329=28, 2.1/7320=26...(23) QD2 LEU 41 - HB2 LEU 35 OK 31 90 - 34 - 7812/4.6=5, 7795/1.8=5...(10) QD2 LEU 62 - HB2 LEU 35 OK 25 95 - 26 - 7812/4.6=7, 7795/1.8=3...(8) Peak 7795 from cnoeabs.peaks (0.87, 1.58, 41.37 ppm; 5.12 A): 4 out of 6 assignments used, quality = 0.92: QD2 LEU 17 + HB3 LEU 35 OK 65 68 - 95 - ~7329=26, 2.1/7780=24...(24) QD1 ILE 19 + HB3 LEU 35 OK 57 90 - 63 - 7784/3.1=12, ~7744=9...(21) QD2 LEU 41 + HB3 LEU 35 OK 34 100 - 34 - 7784/3.1=6, 7794/1.8=5...(11) QD2 LEU 62 + HB3 LEU 35 OK 25 99 - 25 - 7812/4.6=5, 7794/1.8=4...(6) QD1 LEU 41 - HB3 LEU 35 OK 23 73 - 32 - ~7794=6, 7784/3.1=5...(10) QD1 LEU 62 - HB3 LEU 35 OK 19 92 - 21 - ~7794=5, 7784/3.1=4...(6) Peak 7798 from cnoeabs.peaks (3.62, 0.60, 25.39 ppm; 3.86 A): 2 out of 5 assignments used, quality = 0.95: HA ILE 38 + QD1 LEU 35 OK 80 99 - 80 - ~7908=14, ~7911=14...(21) HA LYS 21 + QD1 LEU 35 OK 74 100 - 74 - 7458=23, 7459/2.1=15...(20) HA ILE 22 - QD1 LEU 35 OK 19 99 - 19 - 467/7785=2, 3.8/8984=2...(6) HA2 GLY 47 - QD1 LEU 35 lone 5 60 - 9 - ~8093=2, 8090/3.1=1, 8090/1109=1 HA2 GLY 44 - QD1 LEU 35 lone 2 78 - 3 - Peak 7799 from cnoeabs.peaks (2.90, 0.60, 25.39 ppm; 6.04 A): 3 out of 8 assignments used, quality = 0.94: HE2 LYS 21 + QD1 LEU 35 OK 82 99 - 82 - 3.6/7785=29, 1.8/7474=19...(17) HE3 LYS 37 + QD1 LEU 35 OK 52 100 - 52 - 3.9/7785=8, 7.3/7830=6...(18) HE2 LYS 80 + QD1 LEU 35 OK 34 100 - 33 - 1.8/7471=4, 7471=4...(11) HE3 LYS 80 - QD1 LEU 35 OK 32 97 - 33 - 7471=4, 1.8/7471=3...(11) HB2 HIS 68 - QD1 LEU 35 OK 28 90 - 31 - 4.0/6926=11, 4.6/1107=11 HB3 HIS 68 - QD1 LEU 35 OK 27 89 - 31 - 4.0/6926=11, 4.6/1107=11 HB3 ASP 73 - QD1 LEU 35 OK 24 95 - 25 - 4.4/8747=5, 8721/3.8=4...(8) HB2 CYS 54 - QD1 LEU 35 OK 14 100 - 14 - 7340/7328=1, 8257/7808=1 Peak 7800 from cnoeabs.peaks (4.06, 0.60, 25.39 ppm; 5.44 A): 2 out of 8 assignments used, quality = 0.94: HB3 SER 24 + QD1 LEU 35 OK 82 100 - 82 - 2.8/7802=43, ~7811=23...(12) HA ILE 33 + QD1 LEU 35 OK 66 73 - 90 - ~7743=34, ~7781=31...(11) HA THR 30 - QD1 LEU 35 OK 28 73 - 38 - 3.0/7807=8, ~7803=7...(10) HA PHE 74 - QD1 LEU 35 OK 24 60 - 40 - 3.0/8753=10, 3.7/7808=9...(7) HA MET 76 - QD1 LEU 35 OK 14 89 - 16 - 3.0/7456=4, 441/7458=2 HD3 PRO 11 - QD1 LEU 35 poor 7 65 - 11 - 2.3/7786=2, 3.0/8702=2 HA ALA 48 - QD1 LEU 35 lone 6 89 - 6 - HA ALA 79 - QD1 LEU 35 lone 5 73 - 7 - Peak 7801 from cnoeabs.peaks (4.35, 0.60, 25.39 ppm; 5.49 A): 4 out of 7 assignments used, quality = 0.96: HB2 SER 24 + QD1 LEU 35 OK 80 99 - 81 - 2.8/7802=43, ~7811=23...(14) HA VAL 69 + QD1 LEU 35 OK 55 95 - 58 - 3.0/1107=12, ~1091=9...(14) HA LYS 84 + QD1 LEU 35 OK 32 99 - 32 - 4.0/1111=4, 4.0/1111=4...(13) HA ASP 18 + QD1 LEU 35 OK 32 100 - 32 - 4.6/1108=6, 309/7456=4...(9) HA MET 27 - QD1 LEU 35 OK 14 78 - 17 - 7623/7639=3, 7625/7642=3...(5) HA GLU 64 - QD1 LEU 35 poor 10 81 - 12 - ~8497=1, 7623/7639=1 HB3 SER 46 - QD1 LEU 35 lone 7 97 - 7 - Peak 7802 from cnoeabs.peaks (5.27, 0.60, 25.39 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.51: HG SER 24 + QD1 LEU 35 OK 51 100 - 51 - 7811/2.1=19, 2.8/7529=13...(7) Peak 7803 from cnoeabs.peaks (8.17, 0.07, 20.80 ppm; 5.22 A): 3 out of 7 assignments used, quality = 0.93: H THR 30 + QD2 LEU 35 OK 62 95 - 66 - 7675/4.7=13...(18) H SER 24 + QD2 LEU 35 OK 59 100 - 59 - 5.0/7811=21, 7524/2.1=18...(15) HE22 GLN 71 + QD2 LEU 35 OK 57 98 - 58 - 8709/7912=12, ~8705=9...(16) H VAL 53 - QD2 LEU 35 OK 23 100 - 23 - 7807/2.1=3, 7695/7743=2...(11) H HIS 23 - QD2 LEU 35 OK 15 60 - 25 - 7807/2.1=4, 6220/3.8=3...(9) H LYS 84 - QD2 LEU 35 OK 11 60 - 18 - 4.9/1103=3, 4.9/1103=3...(5) H GLY 52 - QD2 LEU 35 poor 9 60 - 15 - 6669/7438=2, 7695/7743=1...(7) Peak 7804 from cnoeabs.peaks (7.22, 0.07, 20.80 ppm; 4.50 A): 2 out of 3 assignments used, quality = 0.58: QE PHE 74 + QD2 LEU 35 OK 45 93 - 48 - 2.2/7805=10, 8762/3.1=8...(11) H ALA 61 + QD2 LEU 35 OK 23 87 - 27 - 6805/3.8=5, 4.5/7805=3...(11) HE ARG 16 - QD2 LEU 35 lone 10 100 - 10 - 7418/7439=3, 3.9/7744=2 Peak 7805 from cnoeabs.peaks (7.16, 0.07, 20.80 ppm; 4.15 A): 6 out of 6 assignments used, quality = 0.92: QD PHE 74 + QD2 LEU 35 OK 50 93 - 54 - 2.2/7804=18, 8755/3.1=7...(14) HZ PHE 74 + QD2 LEU 35 OK 39 95 - 42 - 2.2/7804=18, ~8762=5...(10) H ARG 25 + QD2 LEU 35 OK 38 100 - 38 - 7515/7811=6, 7808/2.1=6...(11) H LYS 37 + QD2 LEU 35 OK 37 63 - 59 - 4.6/7908=19, 6461/5.0=11...(17) QD TYR 60 + QD2 LEU 35 OK 25 98 - 26 - 4.5/7804=6, 8401/3.8=4...(7) HD2 HIS 23 + QD2 LEU 35 OK 14 100 - 14 - 7808/2.1=2, 7506/7914=1...(4) Peak 7806 from cnoeabs.peaks (6.76, 0.07, 20.80 ppm; 5.22 A): 1 out of 1 assignment used, quality = 0.98: H ILE 38 + QD2 LEU 35 OK 98 100 - 99 - 7908=50, 1073/3.8=38...(23) Peak 7807 from cnoeabs.peaks (8.16, 0.60, 25.39 ppm; 5.43 A): 3 out of 6 assignments used, quality = 0.94: H SER 24 + QD1 LEU 35 OK 74 100 - 74 - 5.0/7802=30, 7524=24...(13) H THR 30 + QD1 LEU 35 OK 54 90 - 60 - 7675/4.7=13, 7803/2.1=11...(14) HE22 GLN 71 + QD1 LEU 35 OK 50 96 - 53 - 1.7/8705=10, 7803/2.1=10...(15) H HIS 23 - QD1 LEU 35 OK 25 68 - 37 - 4.6/7524=14, 3.6/7798=4...(9) H VAL 53 - QD1 LEU 35 OK 18 100 - 18 - 7803/2.1=4, 7695/9056=1 H ALA 15 - QD1 LEU 35 OK 11 63 - 18 - 2.9/8981=4, ~8982=3...(4) Peak 7808 from cnoeabs.peaks (7.16, 0.60, 25.39 ppm; 5.57 A): 3 out of 5 assignments used, quality = 0.95: H ARG 25 + QD1 LEU 35 OK 69 100 - 69 - 7515/7802=17...(17) QD PHE 74 + QD1 LEU 35 OK 68 97 - 70 - ~7804=21, 8755/3.1=12...(16) HZ PHE 74 + QD1 LEU 35 OK 53 98 - 54 - ~7804=21, 7805/2.1=9...(12) QD TYR 60 - QD1 LEU 35 OK 29 95 - 30 - 8401/3.8=6, 7805/2.1=6...(5) HD2 HIS 23 - QD1 LEU 35 OK 20 100 - 20 - 7805/2.1=3, 6.0/7807=2...(5) Peak 7809 from cnoeabs.peaks (8.14, 3.75, 56.62 ppm; 4.83 A): 4 out of 5 assignments used, quality = 0.84: H ALA 39 + HA LEU 35 OK 70 96 - 73 - 4.6/1073=29, 4.4/1074=17...(16) H HIS 23 + HA LEU 35 OK 30 100 - 30 - 6220=8, 6500/1073=4...(9) H ALA 15 + HA LEU 35 OK 15 100 - 15 - ~7270=3, 6500/1073=2...(5) H SER 24 + HA LEU 35 OK 12 63 - 20 - 7524/3.8=8, 4.6/6220=4...(4) H VAL 53 - HA LEU 35 lone 4 57 - 6 - Peak 7810 from cnoeabs.peaks (7.18, 3.75, 56.62 ppm; 5.16 A): 3 out of 5 assignments used, quality = 0.95: H LYS 37 + HA LEU 35 OK 85 100 - 86 - 6461/3.6=33, 4.6/1073=32...(22) QD TYR 60 + HA LEU 35 OK 44 93 - 47 - 8401=9, 6456/3.6=8...(12) H ALA 61 + HA LEU 35 OK 40 76 - 53 - 6456/3.6=10, 6805=8...(16) H ARG 25 - HA LEU 35 OK 14 63 - 22 - 7805/3.8=4, 7808/3.8=3...(5) HD2 HIS 23 - HA LEU 35 poor 8 65 - 13 - 6.0/7809=5, 7805/3.8=1 Peak 7811 from cnoeabs.peaks (5.26, 0.07, 20.80 ppm; 6.04 A): 1 out of 1 assignment used, quality = 0.72: HG SER 24 + QD2 LEU 35 OK 72 96 - 76 - 7802/2.1=46...(8) Peak 7814 from cnoeabs.peaks (1.16, 3.75, 59.95 ppm; 5.31 A): 3 out of 4 assignments used, quality = 0.95: HB2 LEU 17 + HA ARG 36 OK 87 98 - 89 - 3.1/7815=31, 3.1/7816=28...(18) QG2 VAL 53 + HA ARG 36 OK 39 100 - 39 - ~1774=5, ~1849=4...(14) QG2 THR 55 + HA ARG 36 OK 35 99 - 35 - 8296/3.9=8, 8296/3.9=8...(10) HG3 ARG 16 - HA ARG 36 lone 7 68 - 10 - 3.0/1125=3, 7941/1125=1 Peak 7815 from cnoeabs.peaks (0.85, 3.75, 59.95 ppm; 3.79 A): 3 out of 3 assignments used, quality = 0.88: QD2 LEU 17 + HA ARG 36 OK 81 100 - 82 - 2.1/7816=23, 7812/3.0=15...(21) QD2 LEU 62 + HA ARG 36 OK 23 89 - 25 - 7812/3.0=5, 7820/3.0=4...(8) QD2 LEU 41 + HA ARG 36 OK 16 83 - 19 - 7812/3.0=4, 2.1/7978=3...(7) Peak 7816 from cnoeabs.peaks (0.73, 3.75, 59.95 ppm; 3.32 A): 3 out of 3 assignments used, quality = 0.84: QD1 LEU 17 + HA ARG 36 OK 71 99 - 72 - 2.1/7815=18, 7338=17...(20) QD1 LEU 20 + HA ARG 36 OK 37 97 - 39 - 7813/3.0=7, 7416/3.6=4...(17) QD1 ILE 22 + HA ARG 36 OK 13 63 - 21 - 7486=4, 3.0/7483=3...(7) Peak 7817 from cnoeabs.peaks (0.85, 1.83, 28.29 ppm; 4.42 A): 3 out of 6 assignments used, quality = 0.95: QD2 LEU 17 + HB2 ARG 36 OK 89 100 - 90 - 7815/3.0=25, 7325=22...(18) QD2 LEU 17 + HB3 GLU 56 OK 36 89 - 40 - 7325=9, 2.1/7322=7...(14) QD2 LEU 62 + HB2 ARG 36 OK 34 89 - 38 - 7815/3.0=7, 7820/1.8=7...(10) QD2 LEU 41 - HB2 ARG 36 OK 20 83 - 24 - 7815/3.0=5, 7812/3.9=4...(7) QD2 LEU 41 - HB3 GLU 56 OK 14 68 - 20 - 7820/1.8=3, ~7985=2...(8) QD2 LEU 62 - HB3 GLU 56 OK 12 74 - 16 - 7820/1.8=3, 2028/3.9=3...(4) Peak 7818 from cnoeabs.peaks (0.74, 1.83, 28.29 ppm; 5.27 A): 2 out of 14 assignments used, quality = 0.96: QD1 LEU 17 + HB2 ARG 36 OK 93 100 - 93 - 7816/3.0=27, 7347/3.9=27...(19) QD1 LEU 20 + HB2 ARG 36 OK 49 89 - 55 - 7816/3.0=14, 7813/3.9=12...(13) QD1 LEU 17 - HB3 GLU 56 OK 41 90 - 46 - 2.1/7325=9, 7322=8...(14) QD2 LEU 20 - HB2 ARG 36 OK 28 65 - 42 - ~7816=10, ~7423=8...(14) QD1 ILE 22 - HB2 ARG 36 OK 26 81 - 32 - 7486/3.0=6, ~7485=3...(13) QD1 LEU 20 - HB3 GLU 56 OK 17 74 - 23 - 7423/1.8=4, 421/3.0=3...(11) QG2 ILE 38 - HB2 ARG 36 OK 17 63 - 27 - 7829/4.6=6, ~1293=4...(8) QD2 LEU 20 - HB3 GLU 56 poor 10 53 - 18 - ~7423=3, ~421=2, ~397=1...(9) HG3 LYS 51 - HB2 ARG 36 poor 8 68 - 12 - 7829/4.6=3, 7821/1.8=1 HG2 LYS 51 - HB2 ARG 36 poor 8 65 - 12 - 7829/4.6=3, 7821/1.8=1 QD1 ILE 22 - HB3 GLU 56 poor 7 66 - 11 - 7821/1.8=1, ~8312=1 QG2 ILE 38 - HB3 GLU 56 lone 4 50 - 8 - 7885/1.8=1, ~8988=1 HG3 LYS 51 - HB3 GLU 56 lone 3 55 - 6 - HG2 LYS 51 - HB3 GLU 56 lone 3 53 - 5 - Peak 7819 from cnoeabs.peaks (1.14, 1.83, 28.29 ppm; 5.51 A): 3 out of 8 assignments used, quality = 0.96: QG2 THR 55 + HB3 GLU 56 OK 70 88 - 79 - 1830/3.9=29, ~1819=14...(14) HB2 LEU 17 + HB2 ARG 36 OK 66 81 - 82 - 3.1/7322=20, 3.1/7325=20...(14) QG2 VAL 53 + HB3 GLU 56 OK 66 82 - 80 - 3.2/1774=22, ~1841=14...(22) QG2 THR 55 - HB2 ARG 36 OK 43 100 - 43 - 8296/3.0=9, 8296/3.0=9...(9) QG2 VAL 53 - HB2 ARG 36 OK 33 96 - 35 - 3.2/1774=8, 7814/3.0=8...(10) HB2 LEU 17 - HB3 GLU 56 OK 28 66 - 43 - 3.1/7325=8, 3.1/7322=7...(12) HG3 ARG 16 - HB3 GLU 56 OK 17 79 - 22 - 8328/4.4=2, 6733/3.9=2...(9) HG3 ARG 16 - HB2 ARG 36 lone 8 93 - 9 - ~1125=2, 7814/3.0=1 Peak 7820 from cnoeabs.peaks (0.86, 1.92, 28.29 ppm; 4.62 A): 3 out of 6 assignments used, quality = 0.94: QD2 LEU 17 + HB3 ARG 36 OK 85 97 - 88 - 7815/3.0=26, 7325/1.8=19...(18) QD2 LEU 62 + HB3 ARG 36 OK 40 98 - 41 - 7815/3.0=7, 7817/1.8=7...(12) QD2 LEU 17 + HB2 GLU 56 OK 32 85 - 38 - 7325/1.8=8, ~7322=5...(14) QD2 LEU 41 - HB3 ARG 36 OK 26 96 - 27 - 7815/3.0=5, 7812/3.9=5...(8) QD2 LEU 41 - HB2 GLU 56 OK 20 84 - 23 - 7817/1.8=3, 2.1/7985=3...(10) QD2 LEU 62 - HB2 GLU 56 OK 17 87 - 19 - 2028/3.9=3, 7817/1.8=2...(5) Peak 7821 from cnoeabs.peaks (0.74, 1.92, 28.29 ppm; 5.61 A): 2 out of 14 assignments used, quality = 0.97: QD1 LEU 17 + HB3 ARG 36 OK 94 100 - 95 - 7347/3.9=29, 7816/3.0=27...(19) QD1 LEU 20 + HB3 ARG 36 OK 49 81 - 61 - 7816/3.0=14, 7813/3.9=13...(17) QD1 LEU 17 - HB2 GLU 56 OK 45 90 - 50 - 7322/1.8=8, ~7325=7...(14) QD2 LEU 20 - HB3 ARG 36 OK 37 76 - 50 - ~7816=12, 2.1/7423=10...(15) QD1 ILE 22 - HB3 ARG 36 OK 34 89 - 38 - 7486/3.0=6, ~7483=4...(14) QG2 ILE 38 - HB3 ARG 36 OK 28 73 - 39 - 4.0/7877=8, 7829/4.6=7...(10) QD1 LEU 20 - HB2 GLU 56 OK 18 68 - 27 - 7423=3, 421/3.0=2...(12) QD2 LEU 20 - HB2 GLU 56 OK 15 64 - 23 - 2.1/7423=4, ~421=2...(10) HG3 LYS 51 - HB3 ARG 36 OK 12 78 - 15 - 7829/4.6=3, 7818/1.8=1 QD1 ILE 22 - HB2 GLU 56 OK 12 76 - 15 - 4.2/541=2, ~8312=1...(4) HG2 LYS 51 - HB3 ARG 36 OK 12 76 - 15 - 7829/4.6=3, 7818/1.8=1 QG2 ILE 38 - HB2 GLU 56 poor 9 61 - 14 - 4.0/7877=3, ~8988=1, 7885=1 HG3 LYS 51 - HB2 GLU 56 lone 5 66 - 8 - HG2 LYS 51 - HB2 GLU 56 lone 5 64 - 8 - Peak 7822 from cnoeabs.peaks (0.85, 1.54, 27.23 ppm; 4.19 A): 2 out of 12 assignments used, quality = 0.94: QD2 LEU 17 + HG3 ARG 36 OK 76 99 - 77 - 7815/3.9=19, 7824/3.0=16...(18) QD2 LEU 17 + HG2 ARG 36 OK 76 99 - 77 - 7815/3.9=19, 7824/3.0=16...(18) QD2 LEU 62 - HG2 ARG 36 OK 27 95 - 29 - 7815/3.9=5, 7820/3.0=5...(7) QD2 LEU 62 - HG3 ARG 36 OK 27 95 - 29 - 7815/3.9=5, 7820/3.0=5...(7) QD2 LEU 41 - HG3 ARG 65 OK 19 75 - 25 - 1418/2.9=3, ~7985=3...(8) QD2 LEU 41 - HG2 ARG 65 OK 18 74 - 25 - 1418/2.9=3, ~7985=3...(8) QD2 LEU 17 - HG3 ARG 65 OK 17 86 - 20 - 7324/2.9=2, 9053/3.0=2...(10) QD2 LEU 41 - HG2 ARG 36 OK 16 90 - 18 - 7815/3.9=4, 7820/3.0=3...(5) QD2 LEU 41 - HG3 ARG 36 OK 16 90 - 18 - 7815/3.9=4, 7820/3.0=3...(5) QD2 LEU 17 - HG2 ARG 65 OK 16 85 - 19 - 7324/2.9=2, 9053/3.0=2...(10) QD2 LEU 62 - HG3 ARG 65 OK 10 80 - 13 - 8536/4.9=2, ~8480=2, 8479/2.9=2 QD2 LEU 62 - HG2 ARG 65 OK 10 78 - 13 - 8536/4.9=2, ~8480=2, 8479/2.9=2 Peak 7824 from cnoeabs.peaks (0.84, 3.06, 42.51 ppm; 4.90 A): 2 out of 2 assignments used, quality = 0.81: QD2 LEU 17 + HD2 ARG 36 OK 76 99 - 77 - 7825/1.8=31, 7815/5.0=18...(12) QD2 LEU 62 + HD2 ARG 36 OK 21 63 - 33 - 7825/1.8=9, 7817/3.6=5...(8) Peak 7825 from cnoeabs.peaks (0.84, 3.21, 42.51 ppm; 4.91 A): 2 out of 2 assignments used, quality = 0.81: QD2 LEU 17 + HD3 ARG 36 OK 76 99 - 77 - 7824/1.8=32, 7815/5.0=18...(12) QD2 LEU 62 + HD3 ARG 36 OK 21 63 - 33 - 7824/1.8=9, 7817/3.6=5...(8) Peak 7826 from cnoeabs.peaks (0.74, 3.21, 42.51 ppm; 6.43 A): 2 out of 7 assignments used, quality = 0.96: QD1 LEU 17 + HD3 ARG 36 OK 93 100 - 93 - 2.1/7825=39, ~7824=34...(15) QD1 LEU 20 + HD3 ARG 36 OK 42 89 - 48 - 7816/5.0=13, 7813/6.1=11...(10) QD1 ILE 22 - HD3 ARG 36 OK 21 81 - 25 - 7486/5.0=5, 7821/3.6=4...(8) QD2 LEU 20 - HD3 ARG 36 OK 17 65 - 26 - 7821/3.6=4, 7818/3.6=4...(9) QG2 ILE 38 - HD3 ARG 36 OK 10 63 - 17 - 7889/5.0=3, 7821/3.6=3...(4) HG3 LYS 51 - HD3 ARG 36 poor 7 68 - 10 - 7821/3.6=1, 7818/3.6=1 HG2 LYS 51 - HD3 ARG 36 poor 7 65 - 10 - 7821/3.6=1, 7818/3.6=1 Peak 7828 from cnoeabs.peaks (0.74, 1.54, 27.23 ppm; 4.77 A): 2 out of 28 assignments used, quality = 0.98: QD1 LEU 17 + HG3 ARG 36 OK 87 100 - 87 - 7816/3.9=22, 7347/4.9=18...(19) QD1 LEU 17 + HG2 ARG 36 OK 87 100 - 87 - 7816/3.9=22, 7347/4.9=18...(19) QD1 LEU 20 - HG2 ARG 36 OK 35 87 - 40 - 7816/3.9=11, 7813/4.9=9...(11) QD1 LEU 20 - HG3 ARG 36 OK 35 87 - 40 - 7816/3.9=11, 7813/4.9=9...(11) QD1 LEU 17 - HG3 ARG 65 OK 18 89 - 21 - 2.1/9054=2, ~9054=2...(7) QD2 LEU 20 - HG3 ARG 36 OK 18 68 - 26 - ~7423=5, ~7826=3...(9) QD2 LEU 20 - HG2 ARG 36 OK 18 68 - 26 - ~7423=5, ~7826=3...(9) QD1 LEU 17 - HG2 ARG 65 OK 17 87 - 20 - 2.1/9054=2, ~9054=2...(7) QD1 ILE 22 - HG3 ARG 36 OK 15 83 - 18 - 7486/3.9=4, 7818/3.0=2...(6) QD1 ILE 22 - HG2 ARG 36 OK 15 83 - 18 - 7486/3.9=4, 7818/3.0=2...(6) QD1 LEU 20 - HG3 ARG 65 OK 11 72 - 15 - 420/4.8=4, 8970/1.8=1 QD1 LEU 20 - HG2 ARG 65 OK 11 70 - 15 - 420/4.8=4, 8970/1.8=1 QG2 ILE 38 - HG3 ARG 36 poor 7 65 - 11 - 7889/3.9=3, 7885/3.0=2...(4) QG2 ILE 38 - HG2 ARG 36 poor 7 65 - 11 - 7889/3.9=3, 7885/3.0=2...(4) HG3 LYS 51 - HG3 ARG 36 lone 5 71 - 8 - HG3 LYS 51 - HG2 ARG 36 lone 5 71 - 8 - HG2 LYS 51 - HG2 ARG 36 lone 5 68 - 8 - HG2 LYS 51 - HG3 ARG 36 lone 5 68 - 8 - QD2 LEU 20 - HG3 ARG 65 lone 5 55 - 10 - 412/4.8=1, ~8970=1 QD1 ILE 22 - HG3 ARG 65 lone 5 68 - 7 - ~7492=1, ~7543=1 QD1 ILE 22 - HG2 ARG 65 lone 5 66 - 7 - ~7492=1, ~7543=1 QD2 LEU 20 - HG2 ARG 65 lone 5 53 - 9 - 412/4.8=1, ~8970=1 QG2 ILE 38 - HG3 ARG 65 lone 3 52 - 6 - QG2 ILE 38 - HG2 ARG 65 lone 3 51 - 6 - HG3 LYS 51 - HG3 ARG 65 lone 2 57 - 3 - HG3 LYS 51 - HG2 ARG 65 lone 2 55 - 3 - HG2 LYS 51 - HG3 ARG 65 lone 2 55 - 3 - HG2 LYS 51 - HG2 ARG 65 lone 2 53 - 3 - Peak 7831 from cnoeabs.peaks (0.57, 1.66, 32.01 ppm; 6.12 A): 2 out of 9 assignments used, quality = 0.98: QD1 ILE 38 + HB2 LYS 37 OK 85 99 - 85 - 1326/4.1=44, 7830/4.0=14...(28) QD1 ILE 38 + HB3 LYS 37 OK 84 100 - 84 - 1326/4.1=44, 7830/4.0=14...(26) QD1 ILE 38 - HB2 LYS 51 OK 41 58 - 71 - ~8187=10, 1329/3.0=7...(27) QD1 LEU 35 - HB3 LYS 37 OK 37 65 - 57 - 6499/4.1=16, 7830/4.0=12...(17) QD1 LEU 35 - HB2 LYS 37 OK 37 65 - 57 - 6499/4.1=16, 7830/4.0=12...(17) QG1 VAL 67 - HB3 LYS 37 OK 18 78 - 23 - 7830/4.0=7, 6499/4.1=7...(5) QG1 VAL 67 - HB2 LYS 37 OK 18 78 - 23 - 7830/4.0=7, 6499/4.1=7...(5) QD1 LEU 35 - HB2 LYS 51 poor 5 32 - 17 - ~7438=5, ~7782=2 QG1 VAL 67 - HB2 LYS 51 lone 2 39 - 6 - Peak 7834 from cnoeabs.peaks (0.88, 2.84, 41.84 ppm; 4.10 A): 5 out of 7 assignments used, quality = 0.79: QD2 LEU 41 + HE2 LYS 37 OK 45 98 - 47 - 7979/3.9=9, 7861/1.8=6...(15) QD1 LEU 41 + HE2 LYS 37 OK 38 87 - 44 - 7974/3.9=7, 7862/3.9=6...(14) QD1 ILE 19 + HE2 LYS 37 OK 21 97 - 22 - 2.1/8775=4, 7861/1.8=3...(8) QD1 LEU 62 + HE2 LYS 37 OK 11 98 - 11 - 7862/3.9=2, 7861/1.8=2...(4) QD2 LEU 62 + HE2 LYS 37 OK 10 96 - 11 - 7861/1.8=2, 7862/3.9=2, ~7861=1 QG1 VAL 78 - HE2 LYS 37 poor 9 60 - 15 - 2.1/1264=4, 7862/3.9=2...(7) QD1 ILE 33 - HE2 LYS 37 poor 6 60 - 11 - 7862/3.9=2, 7407/3.9=1...(4) Peak 7835 from cnoeabs.peaks (2.97, 1.66, 32.01 ppm; 4.30 A): 2 out of 18 assignments used, quality = 0.95: HB2 ASN 34 + HB3 LYS 37 OK 78 100 - 78 - 7767=12, 7758/4.0=11...(21) HB2 ASN 34 + HB2 LYS 37 OK 78 100 - 78 - 7767=11, 7767/1.8=11...(21) HD2 ARG 16 - HB3 LYS 37 OK 14 87 - 16 - 3.0/7296=2, ~7296=1...(5) HD2 ARG 16 - HB2 LYS 37 OK 14 86 - 16 - 3.0/7296=2, ~7296=1...(5) HE2 LYS 84 - HB3 LYS 37 OK 12 100 - 12 - 7859/4.0=2 HE3 LYS 84 - HB3 LYS 37 OK 12 100 - 12 - 7859/4.0=2 HE2 LYS 84 - HB2 LYS 37 OK 12 100 - 12 - 7859/4.0=2 HE3 LYS 84 - HB2 LYS 37 OK 12 100 - 12 - 7859/4.0=2 HE2 LYS 26 - HB3 LYS 37 OK 12 99 - 12 - 7859/4.0=2 HE2 LYS 26 - HB2 LYS 37 OK 12 99 - 12 - 7859/4.0=2 HE3 LYS 26 - HB3 LYS 37 OK 12 97 - 12 - 7859/4.0=2 HE3 LYS 26 - HB2 LYS 37 OK 11 96 - 12 - 7859/4.0=2 HB2 ASN 34 - HB2 LYS 51 lone 4 58 - 7 - 7757/7847=1, 7767=1 HD2 ARG 16 - HB2 LYS 51 lone 2 45 - 5 - HE3 LYS 84 - HB2 LYS 51 lone 2 59 - 3 - HE2 LYS 84 - HB2 LYS 51 lone 2 59 - 3 - HE2 LYS 26 - HB2 LYS 51 lone 1 57 - 2 - HE3 LYS 26 - HB2 LYS 51 lone 1 54 - 2 - Peak 7839 from cnoeabs.peaks (7.70, 1.28, 24.78 ppm; 6.13 A): 3 out of 3 assignments used, quality = 0.84: HD21 ASN 34 + HG2 LYS 37 OK 59 65 - 91 - ~7773=36, 1.7/7774=29...(12) H LEU 62 + HG2 LYS 37 OK 52 99 - 52 - 7845/1.8=18, 7837/5.0=11...(12) H LYS 80 + HG2 LYS 37 OK 20 89 - 23 - 7845/1.8=5, 4.5/7109=5...(6) Peak 7844 from cnoeabs.peaks (7.72, 1.66, 32.01 ppm; 5.24 A): 2 out of 6 assignments used, quality = 0.98: HD21 ASN 34 + HB3 LYS 37 OK 87 96 - 91 - 7775/3.0=27, ~7773=23...(18) HD21 ASN 34 + HB2 LYS 37 OK 87 95 - 91 - 7775/3.0=27, ~7773=23...(18) H LEU 62 - HB2 LYS 37 OK 37 98 - 38 - 7837/4.0=12, 7845/3.0=9...(6) H LEU 62 - HB3 LYS 37 OK 37 99 - 38 - 7837/4.0=12, 7845/3.0=9...(6) H LEU 62 - HB2 LYS 51 lone 4 56 - 7 - HD21 ASN 34 - HB2 LYS 51 lone 4 53 - 7 - Peak 7845 from cnoeabs.peaks (7.70, 1.36, 24.78 ppm; 6.01 A): 3 out of 3 assignments used, quality = 0.83: HD21 ASN 34 + HG3 LYS 37 OK 60 65 - 91 - 1.7/7773=41, 7775=27...(13) H LEU 62 + HG3 LYS 37 OK 51 99 - 52 - 7839/1.8=16, 6826/5.0=11...(12) H LYS 80 + HG3 LYS 37 OK 15 89 - 17 - 7839/1.8=6, 7.5/1236=3...(4) Peak 7846 from cnoeabs.peaks (6.51, 1.61, 28.90 ppm; 5.54 A): 2 out of 2 assignments used, quality = 0.91: HE21 GLN 71 + HD3 LYS 37 OK 77 100 - 77 - 7850/5.7=24, 7847/3.5=19...(13) HE21 GLN 71 + HD2 LYS 37 OK 58 76 - 76 - 7850/5.7=24, 7847/3.5=19...(12) Peak 7847 from cnoeabs.peaks (6.51, 1.66, 32.01 ppm; 4.19 A): 3 out of 3 assignments used, quality = 0.94: HE21 GLN 71 + HB2 LYS 37 OK 74 100 - 74 - 7872/4.1=21, 7850/4.0=18...(18) HE21 GLN 71 + HB3 LYS 37 OK 74 100 - 74 - 7872/4.1=21, 7850/4.0=18...(17) HE21 GLN 71 + HB2 LYS 51 OK 17 59 - 30 - 8710/1.8=6, 8710/3.9=4...(9) Peak 7848 from cnoeabs.peaks (6.99, 1.66, 32.01 ppm; 4.72 A): 2 out of 6 assignments used, quality = 0.97: HD22 ASN 34 + HB3 LYS 37 OK 82 97 - 86 - 7773/3.0=26, 7774/3.0=17...(17) HD22 ASN 34 + HB2 LYS 37 OK 82 96 - 86 - 7773/3.0=26, 7774/3.0=17...(17) H MET 42 - HB3 LYS 37 OK 23 98 - 23 - 7849/3.0=7, 7852/3.0=7...(5) H MET 42 - HB2 LYS 37 OK 23 98 - 23 - 7849/3.0=7, 7852/3.0=7...(5) HD22 ASN 34 - HB2 LYS 51 lone 5 54 - 9 - 7774/3.9=1, 7774/3.9=1 H MET 42 - HB2 LYS 51 lone 5 55 - 8 - 8010/3.9=2, 8010/3.9=2 Peak 7849 from cnoeabs.peaks (7.00, 1.28, 24.78 ppm; 6.50 A): 2 out of 2 assignments used, quality = 0.99: HD22 ASN 34 + HG2 LYS 37 OK 95 100 - 95 - 7773/1.8=42, ~7775=35...(22) H MET 42 + HG2 LYS 37 OK 72 100 - 73 - 3.6/7968=13, 8010=12...(15) Peak 7851 from cnoeabs.peaks (8.17, 1.61, 28.90 ppm; 5.00 A): 6 out of 14 assignments used, quality = 0.93: HE22 GLN 71 + HD3 LYS 37 OK 66 98 - 68 - 1.7/7846=19, 8690/1.8=15...(13) HE22 GLN 71 + HD2 LYS 37 OK 47 72 - 66 - ~7846=15, 1.7/7846=15...(12) H THR 30 + HD3 LYS 37 OK 31 95 - 32 - 6356/1.8=5, 6362/3.0=5...(11) H THR 30 + HD2 LYS 37 OK 21 67 - 31 - 6362/3.0=5, 7669/3.0=5...(11) H VAL 53 + HD3 LYS 37 OK 18 100 - 18 - 8203/3.5=3, 8203/3.5=3...(4) H VAL 53 + HD2 LYS 37 OK 12 76 - 16 - 8203/3.5=3, 8203/3.5=3...(4) H SER 24 - HD3 LYS 37 lone 8 100 - 8 - 7836/5.7=1 H GLY 52 - HD3 LYS 37 poor 7 60 - 11 - 6662/4.8=2, 3.6/1652=1 H HIS 23 - HD3 LYS 37 poor 6 60 - 10 - 7836/5.7=2, 4.6/6206=2...(4) H SER 24 - HD2 LYS 37 lone 6 76 - 8 - 7836/5.7=1 H HIS 23 - HD2 LYS 37 poor 4 38 - 10 - 4.6/6206=3, 7836/5.7=2...(4) H GLY 52 - HD2 LYS 37 lone 3 38 - 8 - 6662/4.8=2, 6672/3.0=1 H LYS 84 - HD3 LYS 37 lone 3 60 - 5 - H LYS 84 - HD2 LYS 37 lone 1 38 - 4 - Peak 7852 from cnoeabs.peaks (6.98, 1.36, 24.78 ppm; 5.71 A): 2 out of 2 assignments used, quality = 0.85: HD22 ASN 34 + HG3 LYS 37 OK 78 87 - 90 - 1.7/7775=37, 7773=36...(13) H MET 42 + HG3 LYS 37 OK 29 90 - 32 - 7849/1.8=10, 4.9/1235=6...(7) Peak 7853 from cnoeabs.peaks (6.76, 1.36, 24.78 ppm; 6.17 A): 1 out of 1 assignment used, quality = 0.91: H ILE 38 + HG3 LYS 37 OK 91 100 - 91 - 6478/5.0=43, 1204/3.0=25...(14) Peak 7854 from cnoeabs.peaks (7.46, 3.94, 57.97 ppm; 5.47 A): 4 out of 4 assignments used, quality = 0.80: H LEU 41 + HA LYS 37 OK 50 87 - 58 - 6534/4.9=15, 4.6/1191=12...(13) H PHE 74 + HA LYS 37 OK 32 96 - 34 - 7019=7, 1290/4.9=6...(8) H LEU 41 + HA LEU 17 OK 28 66 - 43 - 4.6/1191=9, 6533=7...(12) H PHE 74 + HA LEU 17 OK 17 76 - 23 - 7019=5, 4.7/7034=4...(5) Peak 7861 from cnoeabs.peaks (0.88, 2.90, 41.84 ppm; 4.13 A): 8 out of 28 assignments used, quality = 0.87: QD2 LEU 41 + HE3 LYS 37 OK 47 97 - 49 - 7834/1.8=12, 7979/3.9=9...(13) QD1 LEU 41 + HE3 LYS 37 OK 43 89 - 49 - 7834/1.8=10, ~7834=8...(13) QD1 ILE 19 + HE3 LYS 37 OK 22 98 - 22 - 7834/1.8=6, ~8775=3...(7) QD1 LEU 62 + HE3 LYS 37 OK 13 99 - 13 - 7834/1.8=3, 7862/3.9=2...(4) QD1 LEU 41 + HE2 LYS 80 OK 13 88 - 14 - 7986/3.8=3, 7985/5.2=2...(4) QD2 LEU 62 + HE3 LYS 37 OK 12 95 - 13 - 7834/1.8=3, ~7834=2, 7862/3.9=2 QD1 LEU 41 + HE3 LYS 80 OK 11 78 - 14 - 7986/3.8=3, 7985/5.2=2 QG1 VAL 78 + HE3 LYS 37 OK 10 63 - 16 - ~1264=3, 7834/1.8=2...(8) QD1 LEU 62 - HE2 LYS 80 lone 10 98 - 10 - 8482/3.8=3, 4.7/2713=1...(4) QD2 LEU 41 - HE2 LYS 80 lone 9 97 - 10 - 1418/5.2=1, 4.8/7967=1 QD2 LEU 41 - HE2 LYS 21 poor 9 64 - 14 - 7982/6.3=2, 7980/3.0=2...(6) QD1 ILE 19 - HE2 LYS 21 poor 9 64 - 14 - 7404/4.8=3, 7405/3.6=2, ~523=1 QD1 LEU 41 - HE2 LYS 21 poor 9 55 - 17 - ~7472=3, 7975/3.0=2...(6) QD1 LEU 62 - HE2 LYS 21 poor 9 65 - 13 - ~7472=3, 2033/3.0=1...(4) QD1 LEU 62 - HE3 LYS 80 lone 8 90 - 9 - 8482/3.8=3, 4.7/2713=1 QD2 LEU 41 - HE3 LYS 80 lone 8 88 - 9 - 1418/5.2=1 QD1 ILE 33 - HE3 LYS 37 poor 7 63 - 11 - 7862/3.9=2, 7834/1.8=2...(5) QD2 LEU 62 - HE2 LYS 80 lone 7 94 - 7 - 4.7/2713=1, 3.9/2438=1 QD2 LEU 62 - HE2 LYS 21 poor 6 60 - 10 - 2025/3.0=1, 2025/3.0=1 QD2 LEU 62 - HE3 LYS 80 lone 6 84 - 7 - 4.7/2713=1, 8482/3.8=1 QD1 ILE 19 - HE2 LYS 80 lone 4 98 - 4 - QD1 ILE 19 - HE3 LYS 80 lone 3 89 - 4 - QD1 ILE 33 - HE2 LYS 21 lone 2 36 - 5 - ~7475=2 QG1 VAL 78 - HE2 LYS 80 lone 2 62 - 3 - QD1 ILE 33 - HE2 LYS 80 lone 2 62 - 3 - QG1 VAL 78 - HE3 LYS 80 lone 1 53 - 3 - QG1 VAL 78 - HE2 LYS 21 lone 1 36 - 4 - QD1 ILE 33 - HE3 LYS 80 lone 1 53 - 2 - Peak 7862 from cnoeabs.peaks (0.89, 1.36, 24.78 ppm; 4.52 A): 7 out of 7 assignments used, quality = 0.93: QD1 LEU 41 + HG3 LYS 37 OK 56 97 - 58 - 7974/1.8=13, ~7979=11...(12) QD2 LEU 41 + HG3 LYS 37 OK 52 89 - 59 - 7979/1.8=14, ~7974=9...(14) QD1 ILE 19 + HG3 LYS 37 OK 28 100 - 28 - 7407/1.8=4, 7834/3.9=4...(10) QG1 VAL 78 + HG3 LYS 37 OK 19 81 - 24 - 2603/1.8=4, 2.1/1231=4...(10) QD1 LEU 62 + HG3 LYS 37 OK 19 100 - 19 - 4.7/7845=6, 7834/3.9=2...(6) QD1 ILE 33 + HG3 LYS 37 OK 18 81 - 22 - 7747/1.8=3, ~7748=3...(9) QD2 LEU 62 + HG3 LYS 37 OK 15 83 - 17 - 4.7/7845=6, 7834/3.9=2...(5) Peak 7863 from cnoeabs.peaks (7.16, 0.77, 17.58 ppm; 3.88 A): 6 out of 6 assignments used, quality = 0.94: QD PHE 74 + QG2 ILE 38 OK 70 92 - 76 - 2.4/7888=16, 2.4/7887=15...(22) HZ PHE 74 + QG2 ILE 38 OK 35 93 - 37 - 5.8/7888=8, 5.8/7887=6...(10) H ARG 25 + QG2 ILE 38 OK 33 99 - 34 - 6255/3.2=6, 7868/3.2=6...(11) H LYS 37 + QG2 ILE 38 OK 29 65 - 45 - 6478/4.0=17, 6505/4.3=7...(10) HD2 HIS 23 + QG2 ILE 38 OK 19 100 - 19 - 6.0/1309=4, 7506/3.1=3...(5) QD TYR 60 + QG2 ILE 38 OK 15 99 - 15 - 7868/3.2=2, 6484/4.0=2...(5) Peak 7864 from cnoeabs.peaks (7.48, 0.77, 17.58 ppm; 5.53 A): 2 out of 4 assignments used, quality = 0.96: H PHE 74 + QG2 ILE 38 OK 84 99 - 85 - 3.8/7888=24, 8747/3.2=23...(18) H LEU 41 + QG2 ILE 38 OK 77 100 - 77 - 6534/3.2=22, 7963=19...(15) H HIS 68 - QG2 ILE 38 OK 45 92 - 48 - 7869/3.2=9, 1290/3.2=7...(14) H GLN 83 - QG2 ILE 38 OK 23 81 - 28 - 1290/3.2=4, 6517/4.3=4...(8) Peak 7865 from cnoeabs.peaks (6.52, 1.62, 26.09 ppm; 4.94 A): 2 out of 3 assignments used, quality = 0.89: HE21 GLN 71 + HG12 ILE 38 OK 87 98 - 89 - 7867/2.1=44, 7872/4.6=27...(14) HE21 GLN 71 + HG LEU 20 OK 15 80 - 19 - 7872/1310=5, 7867/1316=3...(4) HE21 GLN 71 - HG3 LYS 21 poor 7 60 - 13 - 7872/1310=3, 1.7/8690=2...(4) Peak 7866 from cnoeabs.peaks (6.51, 0.99, 26.09 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.96: HE21 GLN 71 + HG13 ILE 38 OK 96 100 - 96 - 7867/2.1=48, 7865/1.8=38...(15) Peak 7867 from cnoeabs.peaks (6.52, 0.57, 10.58 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.85: HE21 GLN 71 + QD1 ILE 38 OK 85 98 - 86 - 8705=31, 1.7/8709=31...(17) Peak 7868 from cnoeabs.peaks (7.16, 0.57, 10.58 ppm; 4.36 A): 3 out of 5 assignments used, quality = 0.96: QD PHE 74 + QD1 ILE 38 OK 86 97 - 89 - 2.4/7904=26, 2.4/8753=22...(24) H ARG 25 + QD1 ILE 38 OK 54 100 - 54 - 4.3/7527=17, 4.3/7529=9...(13) HZ PHE 74 + QD1 ILE 38 OK 46 97 - 48 - 5.8/7904=12, 5.8/8753=10...(12) HD2 HIS 23 - QD1 ILE 38 OK 22 100 - 22 - 7506/2.1=5, 6.0/1333=5...(4) QD TYR 60 - QD1 ILE 38 OK 19 96 - 20 - 7863/3.2=2, 7805/7912=2...(4) Peak 7869 from cnoeabs.peaks (7.48, 0.57, 10.58 ppm; 4.80 A): 3 out of 4 assignments used, quality = 0.96: H PHE 74 + QD1 ILE 38 OK 85 99 - 86 - 8747=29, 3.8/7904=23...(17) H LEU 41 + QD1 ILE 38 OK 58 100 - 58 - 6534/4.1=16, 7963/3.2=12...(13) H HIS 68 + QD1 ILE 38 OK 44 92 - 48 - 6926=8, 7864/3.2=5...(15) H GLN 83 - QD1 ILE 38 OK 18 81 - 22 - 1290/4.1=3, 7864/3.2=3...(6) Peak 7870 from cnoeabs.peaks (8.17, 0.57, 10.58 ppm; 4.06 A): 3 out of 6 assignments used, quality = 0.96: HE22 GLN 71 + QD1 ILE 38 OK 86 100 - 87 - 8709=35, 1.7/7867=35...(17) H SER 24 + QD1 ILE 38 OK 48 99 - 48 - 4.1/7527=15, 4.1/7529=8...(10) H THR 30 + QD1 ILE 38 OK 36 99 - 37 - 6358/2.1=7, 3.0/7650=6...(12) H VAL 53 - QD1 ILE 38 OK 27 100 - 27 - 4.0/7898=6, 4.0/8701=5...(7) H GLY 52 - QD1 ILE 38 OK 15 73 - 21 - 3.0/7906=4, 6667/2.1=3...(5) H LYS 84 - QD1 ILE 38 lone 5 73 - 7 - 4.6/7869=2 Peak 7871 from cnoeabs.peaks (8.64, 0.57, 10.58 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.83: H GLU 75 + QD1 ILE 38 OK 83 92 - 90 - 8777=29, 3.0/8779=25...(21) H GLU 13 - QD1 ILE 38 lone 8 87 - 9 - 6069/1333=2, 6046/3.2=1 Peak 7873 from cnoeabs.peaks (8.37, 3.62, 62.02 ppm; 5.91 A): 4 out of 4 assignments used, quality = 0.85: H GLU 40 + HA ILE 38 OK 58 85 - 68 - 6521/3.0=31, 6516/3.6=28...(6) H VAL 81 + HA ILE 38 OK 42 98 - 42 - 6516/3.6=10, 6501/3.0=10...(13) H ALA 57 + HA ILE 38 OK 30 97 - 31 - 6743/4.9=8, 6501/3.0=4...(9) H LEU 29 + HA ILE 38 OK 13 68 - 19 - 6349/3.8=5, 4.4/1287=5...(4) Peak 7874 from cnoeabs.peaks (8.61, 0.77, 17.58 ppm; 5.84 A): 2 out of 2 assignments used, quality = 0.89: H GLU 75 + QG2 ILE 38 OK 77 87 - 89 - 8777/3.2=26, 4.6/7888=23...(23) H VAL 78 + QG2 ILE 38 OK 51 100 - 51 - 4.0/8858=23, 4.0/7886=11...(9) Peak 7878 from cnoeabs.peaks (1.28, 3.62, 62.02 ppm; 4.35 A): 4 out of 6 assignments used, quality = 0.97: QG2 VAL 78 + HA ILE 38 OK 76 100 - 76 - 8835=25, 8860/4.1=24...(17) HG2 LYS 37 + HA ILE 38 OK 65 100 - 65 - ~7853=14, ~1204=8...(21) HD3 LYS 51 + HA ILE 38 OK 37 83 - 44 - 7882/3.2=5, 3.0/1285=5...(19) HD2 LYS 51 + HA ILE 38 OK 35 81 - 44 - 3.0/1285=5, 3.0/1285=5...(19) QG2 THR 30 - HA ILE 38 OK 20 100 - 20 - 7882/3.2=3, 7899/4.1=3...(8) QG2 THR 70 - HA ILE 38 lone 7 83 - 9 - 6488/3.0=1, 7882/3.2=1 Peak 7879 from cnoeabs.peaks (0.88, 3.62, 62.02 ppm; 3.41 A): 6 out of 7 assignments used, quality = 0.94: QD2 LEU 41 + HA ILE 38 OK 58 97 - 61 - 2.1/7977=12, 2.1/8988=9...(19) QD1 LEU 41 + HA ILE 38 OK 56 90 - 62 - 7977=14, 2.1/8988=9...(19) QD1 ILE 19 + HA ILE 38 OK 37 99 - 38 - 7890/3.2=7, 7390=5...(16) QG1 VAL 78 + HA ILE 38 OK 24 65 - 37 - 2.1/8835=11, ~8858=6...(9) QD1 LEU 62 + HA ILE 38 OK 17 99 - 17 - 7890/3.2=2, 3.1/1292=2...(8) QD2 LEU 62 + HA ILE 38 OK 16 93 - 17 - 7890/3.2=2, 3.1/1292=2...(6) QD1 ILE 33 - HA ILE 38 lone 6 65 - 9 - 7897/4.1=2, ~7885=1 Peak 7880 from cnoeabs.peaks (1.43, 2.11, 34.06 ppm; 5.01 A): 2 out of 8 assignments used, quality = 0.99: HG LEU 35 + HB ILE 38 OK 96 99 - 98 - 2.1/7910=40, ~7911=30...(27) QB ALA 39 + HB ILE 38 OK 77 95 - 82 - 7923/3.8=26, 2.9/1301=24...(17) HB3 ARG 16 - HB ILE 38 OK 18 65 - 28 - 6515/4.4=6, 7875/3.8=3...(10) HG2 LYS 84 - HB ILE 38 OK 16 100 - 16 - 7883/2.1=3, ~7883=2...(5) HG3 LYS 84 - HB ILE 38 OK 16 100 - 16 - 7883/2.1=3, ~7883=2...(5) HG3 LYS 26 - HB ILE 38 lone 8 81 - 10 - 7883/2.1=2, ~7883=1 HG2 LYS 26 - HB ILE 38 lone 8 81 - 10 - 7883/2.1=2, ~7883=1 HG3 LYS 80 - HB ILE 38 lone 7 73 - 10 - 6515/4.4=2, 7875/3.8=2, ~8988=1 Peak 7881 from cnoeabs.peaks (1.08, 0.77, 17.58 ppm; 3.51 A): 4 out of 4 assignments used, quality = 0.91: HB2 LEU 35 + QG2 ILE 38 OK 62 81 - 77 - 3.1/7911=19, ~7910=10...(29) QG1 VAL 53 + QG2 ILE 38 OK 39 97 - 40 - 8233=9, 2.1/8216=4...(14) QG2 VAL 50 + QG2 ILE 38 OK 38 92 - 42 - 8176=5, 2.1/1307=5...(16) HG13 ILE 19 + QG2 ILE 38 OK 37 76 - 49 - 2.1/7890=10, 3.1/1307=5...(23) Peak 7882 from cnoeabs.peaks (1.28, 0.77, 17.58 ppm; 3.24 A): 6 out of 7 assignments used, quality = 0.91: QG2 VAL 78 + QG2 ILE 38 OK 64 100 - 64 - 8858=24, 8860/3.2=16...(16) HG2 LYS 21 + QG2 ILE 38 OK 31 63 - 50 - 3.6/7887=5, 4.0/1303=4...(25) HG2 LYS 37 + QG2 ILE 38 OK 30 100 - 30 - 7878/3.2=4, 7899/3.2=4...(10) HD3 LYS 51 + QG2 ILE 38 OK 25 73 - 34 - 7878/3.2=2, 1725=2...(19) HD2 LYS 51 + QG2 ILE 38 OK 24 71 - 34 - 7878/3.2=2, 1725=2...(19) QG2 THR 30 + QG2 ILE 38 OK 14 100 - 14 - 7899/3.2=2, ~7650=2...(5) QG2 THR 70 - QG2 ILE 38 lone 5 90 - 5 - Peak 7883 from cnoeabs.peaks (1.42, 0.77, 17.58 ppm; 4.71 A): 2 out of 8 assignments used, quality = 0.98: HG LEU 35 + QG2 ILE 38 OK 96 100 - 96 - 2.1/7911=40, ~7910=25...(25) QB ALA 39 + QG2 ILE 38 OK 62 81 - 78 - 7923/4.0=19, 2.9/6510=14...(17) QB ALA 61 - QG2 ILE 38 OK 16 68 - 23 - 2.1/7915=3, 8437/2.1=2...(11) HG3 LYS 84 - QG2 ILE 38 OK 14 95 - 15 - 7880/2.1=2, ~7880=2...(4) HG2 LYS 84 - QG2 ILE 38 OK 14 95 - 15 - 7880/2.1=2, ~7880=2...(4) HG2 LYS 26 - QG2 ILE 38 lone 9 95 - 10 - 7880/2.1=1 HG3 LYS 26 - QG2 ILE 38 lone 9 95 - 10 - 7880/2.1=1 HG2 LYS 80 - QG2 ILE 38 lone 5 78 - 7 - ~8988=1 Peak 7885 from cnoeabs.peaks (1.90, 0.77, 17.58 ppm; 4.04 A): 9 out of 13 assignments used, quality = 0.88: HB VAL 67 + QG2 ILE 38 OK 29 100 - 29 - 2.1/1308=6, 2274/3.2=4...(10) HB ILE 33 + QG2 ILE 38 OK 29 100 - 29 - 7742/7911=7, ~7898=3...(12) QE MET 42 + QG2 ILE 38 OK 26 100 - 27 - 8022=6, 3.3/8028=3...(8) HB2 GLN 71 + QG2 ILE 38 OK 24 73 - 33 - 3.0/7886=7, ~7906=6...(8) HB2 ARG 25 + QG2 ILE 38 OK 19 92 - 21 - 4.0/7863=4, ~646=3...(7) HB3 ARG 36 + QG2 ILE 38 OK 18 83 - 22 - 7877/4.0=4, 3.0/7889=4...(6) HB3 PRO 11 + QG2 ILE 38 OK 14 93 - 15 - 1.8/7886=2, 3.0/7915=2...(5) HB VAL 81 + QG2 ILE 38 OK 12 63 - 19 - 3.0/7889=3, ~8895=2...(6) QE MET 82 + QG2 ILE 38 OK 12 87 - 14 - 2794/2.1=2, 4.3/1304=2 HB2 GLU 56 - QG2 ILE 38 lone 7 90 - 8 - 7877/4.0=1 HB2 PRO 43 - QG2 ILE 38 lone 6 100 - 6 - HB2 MET 59 - QG2 ILE 38 lone 4 100 - 4 - HB3 GLU 72 - QG2 ILE 38 lone 2 63 - 4 - Peak 7886 from cnoeabs.peaks (2.24, 0.77, 17.58 ppm; 4.97 A): 3 out of 7 assignments used, quality = 0.96: HG2 GLN 71 + QG2 ILE 38 OK 74 97 - 76 - ~7867=17, ~7866=14...(15) HB VAL 78 + QG2 ILE 38 OK 72 92 - 78 - 2.1/8858=24, ~8860=23...(17) HB VAL 50 + QG2 ILE 38 OK 47 78 - 59 - 2.1/7881=11, 2.1/1307=7...(19) HB2 PRO 11 - QG2 ILE 38 OK 22 100 - 23 - 1.8/7885=3, 8702/3.2=3...(6) HB2 ARG 16 - QG2 ILE 38 OK 21 83 - 25 - ~7880=2, 7901/3.2=2...(8) HG2 GLU 56 - QG2 ILE 38 lone 8 98 - 8 - 3.0/7885=1, ~8988=1 HG3 GLU 49 - QG2 ILE 38 lone 3 68 - 4 - Peak 7887 from cnoeabs.peaks (2.76, 0.77, 17.58 ppm; 4.12 A): 3 out of 3 assignments used, quality = 0.95: HB2 PHE 74 + QG2 ILE 38 OK 84 100 - 84 - 1.8/7888=20, 8753/3.2=18...(22) HE3 LYS 21 + QG2 ILE 38 OK 57 100 - 57 - 7903/3.2=10, 7894/3.1=7...(23) HB3 ASN 28 + QG2 ILE 38 OK 27 92 - 30 - 7589/3.2=7, 7894/3.1=6...(8) Peak 7888 from cnoeabs.peaks (3.13, 0.77, 17.58 ppm; 4.70 A): 2 out of 4 assignments used, quality = 0.94: HB3 PHE 74 + QG2 ILE 38 OK 90 99 - 91 - 7904/3.2=25, 1.8/7887=23...(23) HB2 ASP 73 + QG2 ILE 38 OK 39 97 - 40 - 7904/3.2=12, 4.4/7864=7...(8) HB3 TYR 60 - QG2 ILE 38 poor 8 71 - 11 - 2.5/7863=3, ~7868=2 HB3 HIS 3 - QG2 ILE 38 lone 2 78 - 2 - Peak 7889 from cnoeabs.peaks (3.73, 0.77, 17.58 ppm; 4.41 A): 3 out of 7 assignments used, quality = 0.98: HA GLU 75 + QG2 ILE 38 OK 74 98 - 75 - 8779/3.2=22, ~7871=13...(23) HA LEU 35 + QG2 ILE 38 OK 72 87 - 83 - 3.8/7911=26, 1073/4.0=24...(14) HA ILE 19 + QG2 ILE 38 OK 70 100 - 70 - 4.1/7890=9, 7905/3.2=7...(28) HA ARG 36 - QG2 ILE 38 OK 45 97 - 46 - 1124/4.3=13, 6483/4.0=7...(11) HA VAL 81 - QG2 ILE 38 OK 36 100 - 36 - 6504/4.3=5, ~7873=3...(11) HD2 PRO 11 - QG2 ILE 38 OK 18 83 - 22 - 3.0/7885=2, 3.0/7886=2...(8) HA ALA 57 - QG2 ILE 38 OK 17 76 - 23 - 6481/4.0=3, ~7873=2...(7) Peak 7890 from cnoeabs.peaks (0.88, 0.77, 17.58 ppm; 3.26 A): 5 out of 5 assignments used, quality = 0.89: QD2 LEU 41 + QG2 ILE 38 OK 53 99 - 54 - 7879/3.2=6, 1416/2.1=6...(26) QD1 LEU 41 + QG2 ILE 38 OK 45 83 - 54 - 7977/3.2=7, 1424/2.1=5...(26) QD1 ILE 19 + QG2 ILE 38 OK 45 96 - 47 - 2.1/7881=6, 7897/3.2=5...(21) QD1 LEU 62 + QG2 ILE 38 OK 14 97 - 14 - 7879/3.2=2, 7897/3.2=1...(5) QD2 LEU 62 + QG2 ILE 38 OK 14 97 - 14 - 7879/3.2=2, 2025/3.1=1 Peak 7891 from cnoeabs.peaks (0.87, 1.62, 26.09 ppm; 4.07 A): 4 out of 18 assignments used, quality = 0.94: QD2 LEU 41 + HG12 ILE 38 OK 57 100 - 58 - 7890/3.1=11, 7879/3.8=8...(16) QD1 ILE 19 + HG12 ILE 38 OK 57 92 - 62 - 7890/3.1=9, ~7898=8...(23) QD1 ILE 19 + HG LEU 20 OK 44 72 - 61 - 7440/2.1=9, 7406/3.0=6...(26) QD1 LEU 41 + HG12 ILE 38 OK 43 76 - 56 - 7890/3.1=9, 7977/3.8=9...(16) QD2 LEU 17 - HG LEU 20 OK 32 49 - 66 - ~8972=10, ~393=8, ~402=8...(21) QD2 LEU 62 - HG12 ILE 38 OK 22 99 - 22 - 7890/3.1=3, 7879/3.8=2...(8) QD1 LEU 62 - HG12 ILE 38 OK 21 93 - 22 - 7890/3.1=3, 7879/3.8=2...(8) QD2 LEU 41 - HG LEU 20 OK 20 84 - 23 - ~7440=4, ~7986=3...(8) QD2 LEU 17 - HG3 LYS 21 OK 16 34 - 48 - 7333/3.6=12, ~7462=10...(12) QD2 LEU 62 - HG LEU 20 OK 15 82 - 19 - ~7440=3, 2.1/2033=2...(4) QD1 LEU 62 - HG LEU 20 OK 14 74 - 19 - 8482/3.0=3, 7440/2.1=2...(5) QD1 LEU 41 - HG LEU 20 OK 14 57 - 24 - 7986/3.0=3, 7440/2.1=3...(9) QD2 LEU 17 - HG12 ILE 38 OK 13 65 - 19 - ~7328=6, 7326=1...(5) QD1 ILE 19 - HG3 LYS 21 OK 13 53 - 24 - 7404/2.9=5, 7405=2...(6) QD2 LEU 41 - HG3 LYS 21 OK 12 63 - 19 - 7982/4.0=3, 7980=2...(9) QD2 LEU 62 - HG3 LYS 21 poor 8 61 - 13 - 2025/3.0=1, 2025/3.0=1...(4) QD1 LEU 41 - HG3 LYS 21 poor 7 41 - 18 - 7977/4.0=3, 2.1/7980=2...(8) QD1 LEU 62 - HG3 LYS 21 poor 7 54 - 12 - ~7467=1, 2033/3.0=1...(4) Peak 7892 from cnoeabs.peaks (3.76, 0.99, 26.09 ppm; 4.61 A): 3 out of 6 assignments used, quality = 0.95: HA LEU 35 + HG13 ILE 38 OK 82 100 - 82 - 3.8/7914=27, 1073/4.6=26...(14) HA ILE 19 + HG13 ILE 38 OK 55 81 - 68 - 3.0/338=7, 1293/3.0=7...(27) HA ARG 36 + HG13 ILE 38 OK 33 95 - 35 - 6481/4.6=7, 1293/3.0=5...(11) HA ALA 57 - HG13 ILE 38 OK 21 100 - 21 - 3.6/8363=4, 1293/3.0=3...(6) HA VAL 81 - HG13 ILE 38 OK 17 71 - 24 - 1293/3.0=3, 6483/4.6=3...(7) HA3 GLY 32 - HG13 ILE 38 lone 5 78 - 7 - Peak 7893 from cnoeabs.peaks (3.13, 0.99, 26.09 ppm; 5.50 A): 2 out of 3 assignments used, quality = 0.96: HB3 PHE 74 + HG13 ILE 38 OK 94 100 - 94 - 7904/2.1=33, 7888/3.1=25...(20) HB2 ASP 73 + HG13 ILE 38 OK 37 100 - 37 - 7904/2.1=16, 7888/3.1=11...(7) HB3 HIS 3 - HG13 ILE 38 lone 2 57 - 3 - Peak 7894 from cnoeabs.peaks (2.76, 0.99, 26.09 ppm; 4.98 A): 3 out of 3 assignments used, quality = 0.99: HB2 PHE 74 + HG13 ILE 38 OK 93 100 - 93 - 8753/2.1=27, ~7904=24...(21) HE3 LYS 21 + HG13 ILE 38 OK 68 100 - 68 - 7903/2.1=15, 7887/3.1=13...(26) HB3 ASN 28 + HG13 ILE 38 OK 55 99 - 56 - 7589/2.1=13, 3.0/7586=8...(13) Peak 7895 from cnoeabs.peaks (2.76, 1.62, 26.09 ppm; 4.72 A): 4 out of 9 assignments used, quality = 0.99: HB2 PHE 74 + HG12 ILE 38 OK 89 100 - 89 - 8753/2.1=26, ~7904=22...(18) HE3 LYS 21 + HG3 LYS 21 OK 63 63 - 100 - 3.6=100 HE3 LYS 21 + HG12 ILE 38 OK 63 100 - 63 - 7903/2.1=14, 7887/3.1=12...(21) HE3 LYS 21 + HG LEU 20 OK 50 84 - 60 - 7473/2.1=17, ~7470=6...(26) HB3 ASN 28 - HG12 ILE 38 OK 44 99 - 44 - 7589/2.1=12, 7894/1.8=9...(9) HB2 PHE 74 - HG LEU 20 OK 23 84 - 28 - 8752/2.1=5, ~7416=4...(10) HB2 PHE 74 - HG3 LYS 21 OK 20 63 - 32 - 475/1.8=9, 8948/3.6=7...(7) HB3 ASN 28 - HG3 LYS 21 poor 8 61 - 13 - 475/1.8=4, 519/3.6=2...(5) HB3 ASN 28 - HG LEU 20 lone 6 82 - 7 - ~7418=1 Peak 7896 from cnoeabs.peaks (1.28, 0.99, 26.09 ppm; 5.47 A): 4 out of 6 assignments used, quality = 0.99: QG2 VAL 78 + HG13 ILE 38 OK 84 100 - 85 - 8860/2.1=44, 8858/3.1=24...(13) HD3 LYS 51 + HG13 ILE 38 OK 62 83 - 75 - 3.9/8187=8, 3.0/1321=8...(35) HD2 LYS 51 + HG13 ILE 38 OK 61 81 - 75 - 3.9/8187=8, 3.0/1321=8...(35) HG2 LYS 37 + HG13 ILE 38 OK 60 100 - 61 - 7878/3.8=10, 7899/2.1=9...(19) QG2 THR 30 - HG13 ILE 38 OK 41 100 - 41 - 4.0/6358=8, ~7650=7...(12) QG2 THR 70 - HG13 ILE 38 OK 13 83 - 15 - 7899/2.1=2, 7882/3.1=1...(5) Peak 7897 from cnoeabs.peaks (0.89, 0.57, 10.58 ppm; 3.35 A): 6 out of 7 assignments used, quality = 0.95: QD1 ILE 19 + QD1 ILE 38 OK 55 100 - 55 - 2.1/7898=8, 370/2.1=6...(27) QD1 LEU 41 + QD1 ILE 38 OK 49 100 - 49 - 7977/4.1=7, 7890/3.2=5...(21) QG1 VAL 78 + QD1 ILE 38 OK 46 90 - 51 - 2.1/8860=22, ~8858=6...(13) QD2 LEU 41 + QD1 ILE 38 OK 32 78 - 41 - 7890/3.2=6, 7879/4.1=5...(18) QD1 ILE 33 + QD1 ILE 38 OK 27 90 - 30 - 7746/7912=5, 2.1/7898=5...(9) QD1 LEU 62 + QD1 ILE 38 OK 16 100 - 15 - 7890/3.2=2, 2033/2.1=2 QD2 LEU 62 - QD1 ILE 38 poor 9 71 - 13 - 7890/3.2=2, 7879/4.1=1 Peak 7898 from cnoeabs.peaks (1.10, 0.57, 10.58 ppm; 4.47 A): 4 out of 4 assignments used, quality = 0.92: HG13 ILE 19 + QD1 ILE 38 OK 70 100 - 70 - 2.1/7897=11, 3.1/1331=7...(29) QG1 VAL 53 + QD1 ILE 38 OK 50 96 - 52 - 2.1/8701=8, 8233/3.2=7...(17) HG12 ILE 33 + QD1 ILE 38 OK 39 99 - 40 - 7744/7912=6, 2.1/7897=5...(14) HG3 ARG 16 + QD1 ILE 38 OK 11 68 - 16 - 3.0/7901=3, ~7299=1...(4) Peak 7899 from cnoeabs.peaks (1.27, 0.57, 10.58 ppm; 3.90 A): 3 out of 7 assignments used, quality = 0.94: QG2 VAL 78 + QD1 ILE 38 OK 77 100 - 77 - 8860=40, 8858/3.2=17...(17) HG2 LYS 37 + QD1 ILE 38 OK 51 100 - 51 - 3.0/8987=7, 3.0/8987=7...(15) HG2 LYS 21 + QD1 ILE 38 OK 49 71 - 69 - 7463=10, 4.0/7458=9...(33) HD3 LYS 51 - QD1 ILE 38 OK 31 65 - 48 - 3.0/1329=5, 3.0/1329=5...(25) HD2 LYS 51 - QD1 ILE 38 OK 30 63 - 47 - 3.0/1329=5, 3.0/1329=5...(25) QG2 THR 30 - QD1 ILE 38 OK 27 99 - 27 - 3.2/7650=5, 4.0/7870=4...(10) QG2 THR 70 - QD1 ILE 38 poor 10 95 - 10 - Peak 7900 from cnoeabs.peaks (1.96, 0.57, 10.58 ppm; 3.99 A): 5 out of 17 assignments used, quality = 1.00: HG2 GLU 75 + QD1 ILE 38 OK 79 100 - 79 - 8781=38, 1.8/8783=27...(15) HB2 GLU 75 + QD1 ILE 38 OK 76 99 - 77 - 3.0/8781=24, 3.0/8783=22...(19) HB2 LYS 21 + QD1 ILE 38 OK 65 90 - 72 - 3.0/7458=11, 2.9/7463=9...(38) HB ILE 19 + QD1 ILE 38 OK 61 90 - 68 - 3.0/7898=11, 3.2/7897=8...(29) HG12 ILE 19 + QD1 ILE 38 OK 56 89 - 63 - 1.8/7898=13, 2.1/7897=10...(26) HG3 PRO 11 - QD1 ILE 38 OK 15 89 - 16 - 2.3/8702=3, 2.3/7907=2...(7) HB VAL 69 - QD1 ILE 38 poor 9 76 - 12 - 2.1/1331=2, ~8608=2 HB2 GLU 13 - QD1 ILE 38 lone 7 93 - 8 - 4.0/7871=2, 1.8/1328=1 HG2 GLU 13 - QD1 ILE 38 lone 6 100 - 6 - 5.0/7871=1 HB2 GLU 14 - QD1 ILE 38 lone 6 68 - 8 - 4.7/1333=3 HB3 ARG 63 - QD1 ILE 38 lone 5 96 - 5 - HB2 ARG 63 - QD1 ILE 38 lone 5 95 - 5 - HB2 ARG 65 - QD1 ILE 38 lone 5 93 - 5 - 3.0/7906=1 HB3 LYS 80 - QD1 ILE 38 lone 3 81 - 4 - HG3 PRO 43 - QD1 ILE 38 lone 3 97 - 3 - QE MET 59 - QD1 ILE 38 lone 2 60 - 4 - HB3 HIS 4 - QD1 ILE 38 lone 1 97 - 1 - Peak 7901 from cnoeabs.peaks (2.22, 0.57, 10.58 ppm; 4.44 A): 3 out of 9 assignments used, quality = 0.97: HG2 GLN 71 + QD1 ILE 38 OK 80 97 - 83 - 3.5/7867=30, 3.5/8709=23...(17) HB VAL 78 + QD1 ILE 38 OK 71 99 - 72 - 2.1/8860=36, ~8858=12...(16) HB VAL 50 + QD1 ILE 38 OK 51 100 - 51 - 2.1/1331=6, ~8164=6...(18) HB2 ARG 16 - QD1 ILE 38 OK 26 100 - 26 - 8784/8783=3, 2489/8779=2...(9) HB2 PRO 11 - QD1 ILE 38 OK 19 68 - 28 - 8702=4, 2385/7867=3...(12) HB2 GLU 40 - QD1 ILE 38 OK 12 87 - 13 - 4.6/7869=6, 7956/2.1=2 HG2 GLU 40 - QD1 ILE 38 poor 10 87 - 11 - 4.9/7869=5, ~7956=2 HG2 GLU 72 - QD1 ILE 38 lone 5 97 - 5 - HG2 GLU 49 - QD1 ILE 38 lone 2 76 - 3 - Peak 7902 from cnoeabs.peaks (2.57, 0.57, 10.58 ppm; 3.99 A): 4 out of 5 assignments used, quality = 0.89: HG3 GLU 75 + QD1 ILE 38 OK 80 100 - 80 - 8783=35, 1.8/8781=31...(18) HG3 MET 27 + QD1 ILE 38 OK 22 65 - 33 - ~7579=3, ~7578=3...(15) HG2 MET 27 + QD1 ILE 38 OK 19 60 - 31 - ~7579=3, ~7578=3...(15) HB3 ASN 34 + QD1 ILE 38 OK 17 81 - 21 - 7760/7867=7, 8691/8709=5...(4) HG3 MET 59 - QD1 ILE 38 lone 5 68 - 7 - 2511/8781=1 Peak 7903 from cnoeabs.peaks (2.76, 0.57, 10.58 ppm; 3.84 A): 3 out of 3 assignments used, quality = 0.96: HB2 PHE 74 + QD1 ILE 38 OK 86 100 - 86 - 8753=27, 1.8/7904=24...(22) HE3 LYS 21 + QD1 ILE 38 OK 57 100 - 57 - 7887/3.2=9, 3.6/7463=7...(24) HB3 ASN 28 + QD1 ILE 38 OK 39 97 - 40 - 7589=9, 1.8/7588=7...(10) Peak 7904 from cnoeabs.peaks (3.13, 0.57, 10.58 ppm; 3.93 A): 2 out of 3 assignments used, quality = 0.93: HB3 PHE 74 + QD1 ILE 38 OK 88 100 - 88 - 8731=27, 1.8/8753=22...(23) HB2 ASP 73 + QD1 ILE 38 OK 41 100 - 42 - 8731=13, 4.4/8747=10...(10) HB3 HIS 3 - QD1 ILE 38 lone 1 57 - 2 - Peak 7905 from cnoeabs.peaks (3.74, 0.57, 10.58 ppm; 3.77 A): 3 out of 7 assignments used, quality = 0.96: HA GLU 75 + QD1 ILE 38 OK 73 95 - 77 - 8779=26, 3.0/7871=20...(19) HA LEU 35 + QD1 ILE 38 OK 66 93 - 71 - 3.8/7912=20, 1073/5.0=14...(15) HA ILE 19 + QD1 ILE 38 OK 58 100 - 58 - 4.0/7898=7, 4.1/7897=6...(25) HA ARG 36 - QD1 ILE 38 OK 32 99 - 33 - 3.6/7830=5, 6483/5.0=4...(10) HA VAL 81 - QD1 ILE 38 OK 22 99 - 22 - 7889/3.2=2, 1293/3.2=2...(5) HA ALA 57 - QD1 ILE 38 OK 14 85 - 16 - 7892/2.1=2, 1293/3.2=2...(6) HD2 PRO 11 - QD1 ILE 38 OK 12 73 - 17 - 3.0/8702=2, 1.8/7907=2...(8) Peak 7906 from cnoeabs.peaks (3.81, 0.57, 10.58 ppm; 4.77 A): 3 out of 7 assignments used, quality = 0.80: HA GLN 71 + QD1 ILE 38 OK 69 93 - 74 - 8698=23, 5.4/7867=22...(16) HA3 GLY 52 + QD1 ILE 38 OK 22 99 - 22 - 3.6/7870=4, 3.0/7870=3...(8) HA3 GLY 58 + QD1 ILE 38 OK 16 71 - 22 - ~8363=3, 8367/3.2=3...(9) HA THR 55 - QD1 ILE 38 lone 9 100 - 9 - ~8298=2, 8297/3.2=1 HA ARG 65 - QD1 ILE 38 poor 6 57 - 10 - 3.0/1333=2 HB2 SER 86 - QD1 ILE 38 lone 3 99 - 3 - HB3 SER 86 - QD1 ILE 38 lone 3 98 - 3 - Peak 7907 from cnoeabs.peaks (4.03, 0.57, 10.58 ppm; 5.14 A): 3 out of 11 assignments used, quality = 0.99: HA PHE 74 + QD1 ILE 38 OK 95 99 - 96 - 3.6/7871=32, 3.0/7904=30...(26) HA THR 30 + QD1 ILE 38 OK 51 100 - 51 - 7650=13, 3.0/7870=7...(17) HB3 SER 24 + QD1 ILE 38 OK 46 65 - 71 - 1.8/7527=36, 7529=14...(12) HA ILE 33 - QD1 ILE 38 OK 43 100 - 43 - 4.2/7898=7, 4.2/7897=5...(16) HD3 PRO 11 - QD1 ILE 38 OK 28 100 - 29 - 3.0/8702=4, 7915/3.2=3...(12) HA ALA 61 - QD1 ILE 38 OK 23 78 - 30 - 8445/2.1=3, ~8446=3...(11) HA ALA 79 - QD1 ILE 38 OK 20 100 - 20 - 8114/3.2=2, 8852/8860=2...(5) HA ALA 48 - QD1 ILE 38 OK 19 100 - 19 - 8114/3.2=2, 2617/3.2=2...(4) HA2 GLY 32 - QD1 ILE 38 OK 12 96 - 13 - 7915/3.2=1 HA ARG 63 - QD1 ILE 38 OK 11 99 - 11 - 7915/3.2=1 HA3 GLY 44 - QD1 ILE 38 poor 10 71 - 13 - 1.8/1327=2, 7915/3.2=1...(5) Peak 7910 from cnoeabs.peaks (0.06, 2.11, 34.06 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 35 + HB ILE 38 OK 97 99 - 98 - 7911/2.1=38, 7912/3.2=36...(26) Peak 7911 from cnoeabs.peaks (0.07, 0.77, 17.58 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.95: QD2 LEU 35 + QG2 ILE 38 OK 95 100 - 95 - 7910/2.1=30, 7912/3.2=30...(29) Peak 7912 from cnoeabs.peaks (0.06, 0.57, 10.58 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.93: QD2 LEU 35 + QD1 ILE 38 OK 93 99 - 94 - 7914/2.1=29, 7911/3.2=26...(33) Peak 7913 from cnoeabs.peaks (0.06, 1.62, 26.09 ppm; 4.52 A): 3 out of 3 assignments used, quality = 0.99: QD2 LEU 35 + HG12 ILE 38 OK 95 100 - 95 - 7912/2.1=39, 7914/1.8=33...(25) QD2 LEU 35 + HG LEU 20 OK 80 83 - 97 - 7439/2.1=42, 7438/2.1=34...(30) QD2 LEU 35 + HG3 LYS 21 OK 45 62 - 73 - ~7785=19, 7459/4.0=18...(24) Peak 7914 from cnoeabs.peaks (0.05, 0.99, 26.09 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.87: QD2 LEU 35 + HG13 ILE 38 OK 87 90 - 96 - 7912/2.1=42, 7910/3.0=32...(27) Peak 7915 from cnoeabs.peaks (4.03, 0.77, 17.58 ppm; 5.64 A): 2 out of 10 assignments used, quality = 0.98: HA PHE 74 + QG2 ILE 38 OK 96 100 - 97 - 3.0/7888=28, 3.0/7887=23...(28) HA THR 30 + QG2 ILE 38 OK 47 99 - 47 - 7650/3.2=10, 7649=5...(15) HA ILE 33 - QG2 ILE 38 OK 33 99 - 33 - 3.0/7885=7, 7907/3.2=4...(9) HA ALA 61 - QG2 ILE 38 OK 31 95 - 32 - 8445/3.1=4, ~8437=3...(11) HD3 PRO 11 - QG2 ILE 38 OK 30 100 - 30 - 3.0/7886=4, 3.0/7885=3...(11) HA ALA 79 - QG2 ILE 38 OK 23 99 - 23 - 8114=3, 7907/3.2=2...(7) HA ALA 48 - QG2 ILE 38 OK 22 93 - 24 - 8114=3, 2617/2.1=2...(8) HA3 GLY 44 - QG2 ILE 38 OK 15 90 - 16 - 1.8/1303=2, ~1295=2...(8) HA2 GLY 32 - QG2 ILE 38 OK 14 100 - 14 - 7907/3.2=1 HA ARG 63 - QG2 ILE 38 OK 12 100 - 11 - 8487/4.3=2, 7907/3.2=1 Peak 7917 from cnoeabs.peaks (7.49, 3.70, 55.86 ppm; 5.62 A): 4 out of 4 assignments used, quality = 0.92: H LEU 41 + HA ALA 39 OK 77 99 - 78 - 6537/3.6=30, 6536=26...(9) H HIS 68 + HA ALA 39 OK 31 97 - 32 - 6517/2.9=6, 6531/3.6=6...(8) H PHE 74 + HA ALA 39 OK 29 95 - 31 - 6517/2.9=8, 6531/3.6=7...(7) H GLN 83 + HA ALA 39 OK 27 90 - 30 - 7921/2.1=7, 6517/2.9=5...(8) Peak 7918 from cnoeabs.peaks (7.22, 3.70, 55.86 ppm; 4.94 A): 3 out of 4 assignments used, quality = 0.71: HE ARG 16 + HA ALA 39 OK 42 97 - 44 - 7922/2.1=15, 4.8/7934=6...(10) H LYS 37 + HA ALA 39 OK 32 65 - 48 - 6505/2.9=15, 7855/3.6=11...(8) H ALA 61 + HA ALA 39 OK 28 98 - 28 - 6806=9, 2.9/1981=5...(5) QE PHE 74 - HA ALA 39 poor 9 76 - 12 - 7922/2.1=4, 6.5/7917=3 Peak 7919 from cnoeabs.peaks (7.00, 3.70, 55.86 ppm; 5.51 A): 2 out of 2 assignments used, quality = 0.88: H MET 42 + HA ALA 39 OK 83 100 - 84 - 8000=27, 7926/3.6=25...(11) HD22 ASN 34 + HA ALA 39 OK 25 100 - 25 - 7926/3.6=8, 1458/7935=3...(9) Peak 7920 from cnoeabs.peaks (8.03, 1.44, 17.36 ppm; 4.40 A): 3 out of 6 assignments used, quality = 0.74: H LEU 17 + QB ALA 39 OK 61 89 - 70 - 4.5/7942=13, 6101/2.9=11...(18) H VAL 50 + QB ALA 39 OK 21 83 - 26 - 3.9/8160=3, 3.6/7929=3...(9) H VAL 50 + QB ALA 79 OK 13 41 - 31 - ~7106=4, ~2589=4, 8147=3...(13) H LEU 17 - QB ALA 79 poor 8 45 - 18 - 6106=2, 3.6/187=2...(9) H LYS 26 - QB ALA 39 lone 3 63 - 5 - H LYS 26 - QB ALA 79 lone 1 29 - 3 - Peak 7921 from cnoeabs.peaks (7.49, 1.44, 17.36 ppm; 5.40 A): 6 out of 8 assignments used, quality = 0.95: H LEU 41 + QB ALA 39 OK 74 97 - 77 - 6537/3.6=28, 6536/2.1=21...(11) H GLN 83 + QB ALA 39 OK 39 96 - 41 - 8935=7, 7917/2.1=6...(13) H PHE 74 + QB ALA 39 OK 29 89 - 33 - 6517/2.9=7, 6531/3.6=7...(6) H HIS 68 + QB ALA 39 OK 28 99 - 28 - 7917/2.1=7, 6517/2.9=6...(4) H GLN 83 + QB ALA 79 OK 23 51 - 44 - 8927/4.5=15, 8874/2.1=10...(12) H LEU 41 + QB ALA 79 OK 15 52 - 29 - 8882/4.5=5, 8874/2.1=5...(8) H HIS 68 - QB ALA 79 poor 8 56 - 14 - 8882/4.5=5, 8874/2.1=4 H PHE 74 - QB ALA 79 poor 7 45 - 15 - 8874/2.1=4, ~7110=2, 4.7/8873=2 Peak 7922 from cnoeabs.peaks (7.24, 1.44, 17.36 ppm; 4.46 A): 2 out of 10 assignments used, quality = 0.51: HE ARG 16 + QB ALA 39 OK 45 99 - 46 - 7312=10, 7918/2.1=8...(9) QE PHE 74 + QB ALA 39 OK 11 100 - 11 - 7918/2.1=2, 6.5/7921=2 HE ARG 16 - QB ALA 79 poor 8 55 - 15 - 7312=3, 2.9/236=2...(6) H ALA 61 - QB ALA 39 poor 8 63 - 13 - 7918/2.1=6, ~1981=3 H ILE 33 - QB ALA 79 poor 4 32 - 13 - ~996=2, ~7110=2...(6) H ILE 33 - QB ALA 39 lone 4 68 - 5 - QE PHE 74 - QB ALA 79 lone 3 57 - 5 - H ALA 61 - QB ALA 79 lone 3 29 - 9 - 6818/3.6=2 HD22 ASN 28 - QB ALA 39 lone 2 81 - 2 - HD22 ASN 28 - QB ALA 79 lone 1 40 - 1 - Peak 7923 from cnoeabs.peaks (6.77, 1.44, 17.36 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.80: H ILE 38 + QB ALA 39 OK 80 99 - 81 - 6507/2.9=46, 6521/3.6=23...(13) H ILE 38 - QB ALA 79 lone 5 56 - 10 - 7875=2, 4.6/1339=1 Peak 7925 from cnoeabs.peaks (8.71, 1.44, 17.36 ppm; 5.45 A): 4 out of 8 assignments used, quality = 0.86: H ARG 16 + QB ALA 39 OK 51 71 - 72 - 4.6/7920=19, 3.0/7929=11...(16) H LYS 21 + QB ALA 39 OK 46 93 - 49 - 4.7/7443=11, 6195/2.9=8...(12) H MET 76 + QB ALA 39 OK 31 100 - 31 - 3.6/1338=4, 6195/2.9=4...(10) H MET 76 + QB ALA 79 OK 24 57 - 43 - ~7102=11, ~2528=10...(10) H GLY 32 - QB ALA 79 poor 10 55 - 18 - 6388/2.9=3, 6386/2.1=2...(7) H GLY 32 - QB ALA 39 lone 9 99 - 9 - 4.6/7922=1 H ARG 16 - QB ALA 79 poor 8 34 - 23 - 4.6/7920=3, 3.0/187=3...(9) H LYS 21 - QB ALA 79 lone 5 49 - 10 - Peak 7927 from cnoeabs.peaks (3.92, 3.70, 55.86 ppm; 4.99 A): 4 out of 7 assignments used, quality = 0.88: HA ARG 16 + HA ALA 39 OK 60 97 - 62 - 3.0/7934=9, 3.0/1336=9...(15) HA LYS 37 + HA ALA 39 OK 43 89 - 49 - ~6505=14, 1191/3.6=11...(8) HA LEU 17 + HA ALA 39 OK 39 60 - 65 - ~7920=15, ~7941=10...(13) HA GLU 72 + HA ALA 39 OK 12 81 - 15 - 6520/3.6=5, 6506/2.9=2...(4) HA GLU 14 - HA ALA 39 poor 9 63 - 15 - 3.6/1334=5, ~6065=3...(5) HA VAL 67 - HA ALA 39 poor 8 63 - 13 - 3.6/7917=5, ~6513=3, 3.0/7932=2 HB2 SER 46 - HA ALA 39 lone 2 92 - 2 - Peak 7928 from cnoeabs.peaks (3.58, 1.44, 17.36 ppm; 4.77 A): 3 out of 4 assignments used, quality = 0.67: HA GLU 13 + QB ALA 39 OK 41 97 - 43 - 105=9, 4.1/7260=6...(13) HA VAL 53 + QB ALA 39 OK 34 98 - 34 - 3.2/7941=8, 3.2/8229=7...(10) HA GLU 13 + QB ALA 79 OK 15 52 - 29 - 105=6, 4.1/7260=4...(9) HA VAL 53 - QB ALA 79 poor 9 54 - 16 - ~8246=4, 3.2/8219=3, ~8240=2 Peak 7929 from cnoeabs.peaks (3.94, 1.44, 17.36 ppm; 3.71 A): 7 out of 12 assignments used, quality = 0.95: HA LEU 17 + QB ALA 39 OK 58 99 - 59 - 3.0/7920=13, 3.9/7942=10...(13) HA ARG 16 + QB ALA 39 OK 55 97 - 58 - 3.6/7920=11, 187=7...(16) HA LYS 37 + QB ALA 39 OK 49 100 - 49 - 3.6/7923=16, 1191/3.6=7...(10) HA GLU 49 + QB ALA 39 OK 19 96 - 20 - 3.6/7920=4, 6520/3.6=2...(7) HA GLU 72 + QB ALA 39 OK 15 100 - 15 - 6520/3.6=3, 187=2, 6506/2.9=2 HA CYS 54 + QB ALA 39 OK 12 95 - 12 - 1799/3.6=2, 6506/2.9=1 HA ARG 16 + QB ALA 79 OK 10 52 - 20 - 187=3, 3.0/199=2...(10) HA GLU 49 - QB ALA 79 poor 7 51 - 13 - 3.6/7920=2, 3.0/8125=2...(4) HA LEU 17 - QB ALA 79 poor 6 55 - 11 - 3.0/7920=2, 3.9/7942=1...(6) HA LYS 37 - QB ALA 79 lone 4 56 - 6 - 3.6/7923=1 HA GLU 72 - QB ALA 79 lone 2 57 - 4 - HA CYS 54 - QB ALA 79 lone 1 50 - 3 - Peak 7931 from cnoeabs.peaks (1.71, 3.70, 55.86 ppm; 5.18 A): 4 out of 8 assignments used, quality = 0.92: HB2 MET 42 + HA ALA 39 OK 79 100 - 80 - 3.0/7935=24, 3.8/7919=21...(12) HB ILE 22 + HA ALA 39 OK 39 81 - 49 - 551/2.9=8, ~559=6...(12) HD3 LYS 80 + HA ALA 39 OK 24 97 - 24 - 3.0/1336=3, 2696/2.1=3...(8) HB2 MET 76 + HA ALA 39 OK 16 99 - 16 - 1460/7935=1, 1467/8006=1...(5) HB3 LEU 62 - HA ALA 39 poor 7 60 - 11 - ~7942=2 HG2 ARG 31 - HA ALA 39 lone 6 100 - 6 - HG3 ARG 63 - HA ALA 39 lone 4 95 - 5 - HB2 LYS 26 - HA ALA 39 lone 4 83 - 5 - Peak 7932 from cnoeabs.peaks (1.91, 3.70, 55.86 ppm; 4.43 A): 8 out of 12 assignments used, quality = 0.93: QE MET 42 + HA ALA 39 OK 67 100 - 67 - 8006=26, 3.3/7935=17...(9) HB3 ARG 36 + HA ALA 39 OK 34 93 - 37 - ~1124=9, ~1125=7...(8) HB3 PRO 11 + HA ALA 39 OK 28 83 - 34 - 1.8/7934=7, 2.3/70=4...(12) HB VAL 81 + HA ALA 39 OK 21 78 - 27 - 3.9/1337=6, 2731/3.6=4...(7) QE MET 82 + HA ALA 39 OK 15 96 - 16 - 8914/2.1=3, 8917/8002=1...(7) HB VAL 67 + HA ALA 39 OK 12 97 - 12 - 4.5/7917=3, ~6513=3, 3.0/7927=1 HB2 MET 59 + HA ALA 39 OK 11 98 - 12 - 3.8/6774=3, 4.6/6788=3, ~8989=2 HB2 GLU 56 + HA ALA 39 OK 11 97 - 12 - 3.0/7934=2, 1848/3.6=2 HB2 PRO 43 - HA ALA 39 lone 8 100 - 8 - ~8050=1 HB ILE 33 - HA ALA 39 lone 6 98 - 7 - HB2 ARG 25 - HA ALA 39 lone 5 98 - 5 - QE MET 59 - HA ALA 39 lone 4 71 - 6 - 6.2/6774=2 Peak 7933 from cnoeabs.peaks (2.11, 3.70, 55.86 ppm; 4.94 A): 4 out of 10 assignments used, quality = 0.94: HB ILE 38 + HA ALA 39 OK 73 100 - 73 - 1301/2.9=23, 7880/2.1=12...(15) HB2 LEU 41 + HA ALA 39 OK 45 100 - 45 - 4.6/7919=17, 4.0/6536=14...(9) HG2 ARG 16 + HA ALA 39 OK 38 65 - 58 - 3.9/7918=11, 4.0/7927=10...(14) HB3 GLU 75 + HA ALA 39 OK 32 100 - 32 - 6509/2.9=5, ~6504=3...(15) HB3 GLU 13 - HA ALA 39 OK 28 73 - 38 - ~7928=10, ~7260=5...(9) HB3 MET 82 - HA ALA 39 OK 19 96 - 20 - 4.7/7917=4, 6509/2.9=2...(7) QE MET 27 - HA ALA 39 OK 18 92 - 19 - 7559=5, 6509/2.9=4...(4) HB2 MET 82 - HA ALA 39 OK 15 81 - 18 - 4.7/7917=4, 6509/2.9=2...(6) HB2 MET 27 - HA ALA 39 OK 10 90 - 11 - 4.3/7559=4, 6509/2.9=2 HB3 MET 59 - HA ALA 39 poor 8 57 - 14 - 3.8/6774=4, 4.6/6788=4 Peak 7934 from cnoeabs.peaks (2.25, 3.70, 55.86 ppm; 4.76 A): 6 out of 8 assignments used, quality = 0.87: HB2 ARG 16 + HA ALA 39 OK 47 78 - 60 - 3.0/7927=11, 1.8/1336=9...(15) HB3 MET 42 + HA ALA 39 OK 43 60 - 71 - 3.0/7935=21, 3.8/7919=18...(11) HB2 PRO 11 + HA ALA 39 OK 35 100 - 35 - 1.8/7932=6, 2.3/70=5...(13) HB VAL 78 + HA ALA 39 OK 18 89 - 20 - 2.1/8836=4, ~8842=4...(8) HB VAL 50 + HA ALA 39 OK 12 73 - 17 - ~8160=3, ~6512=3...(5) HG2 GLU 56 + HA ALA 39 OK 11 99 - 11 - 1863/3.6=2, 3.0/7932=2, 8002=1 HG3 GLU 49 - HA ALA 39 poor 8 73 - 11 - ~8125=2, ~7937=2...(5) HG2 GLN 71 - HA ALA 39 lone 6 95 - 6 - Peak 7935 from cnoeabs.peaks (2.87, 3.70, 55.86 ppm; 5.24 A): 3 out of 4 assignments used, quality = 0.83: HG3 MET 42 + HA ALA 39 OK 78 99 - 79 - 3.3/8006=23, 8004=19...(13) HB3 HIS 68 + HA ALA 39 OK 11 87 - 12 - 4.0/7917=5, 6562/7919=1 HB2 HIS 68 + HA ALA 39 OK 10 85 - 12 - 4.0/7917=5, 6562/7919=1 HB3 ASP 73 - HA ALA 39 poor 8 78 - 11 - 4.4/7917=4 Peak 7937 from cnoeabs.peaks (2.21, 1.44, 17.36 ppm; 3.71 A): 8 out of 16 assignments used, quality = 0.88: HB2 ARG 16 + QB ALA 39 OK 47 85 - 55 - 4.3/7920=10, 4.8/7922=7...(16) HG2 GLU 40 + QB ALA 39 OK 38 100 - 38 - 1366/3.6=15, 1367/4.5=10...(5) HB2 GLU 40 + QB ALA 39 OK 29 100 - 29 - 6529/3.6=11, 3.0/7952=5...(5) HB VAL 50 + QB ALA 39 OK 17 89 - 19 - 2.1/8160=4, 3.9/7920=4...(6) HB VAL 78 + QB ALA 79 OK 15 35 - 41 - ~2604=10, 2598/2.9=9...(12) HG2 GLU 49 + QB ALA 39 OK 11 99 - 11 - 4.0/7929=2, 3.0/8125=2 HB2 ARG 16 + QB ALA 79 OK 11 42 - 25 - 7107/2.9=3, 199=2...(13) HB VAL 50 + QB ALA 79 OK 10 45 - 22 - 7107/2.9=3, ~7106=3...(11) HB VAL 78 - QB ALA 39 poor 9 73 - 13 - ~8842=2, ~8836=2...(4) HG2 GLU 72 - QB ALA 39 lone 9 99 - 9 - 6529/3.6=2, 3.9/7929=1 HG2 GLU 49 - QB ALA 79 lone 4 56 - 8 - 3.0/8125=2, 4.0/8121=1 HB2 GLU 40 - QB ALA 79 lone 4 57 - 7 - 4.0/1342=1, 4.6/7965=1 HG2 GLU 40 - QB ALA 79 lone 4 57 - 6 - 4.9/7965=1, 4.9/1342=1 HG2 GLN 71 - QB ALA 39 lone 2 63 - 3 - HG2 GLN 71 - QB ALA 79 lone 2 29 - 7 - 7107/2.9=3 HG2 GLU 72 - QB ALA 79 lone 1 56 - 2 - Peak 7938 from cnoeabs.peaks (2.08, 1.44, 17.36 ppm; 3.99 A): 9 out of 20 assignments used, quality = 0.86: HB ILE 38 + QB ALA 39 OK 38 63 - 61 - 3.8/7923=18, 1301/2.9=10...(15) HG3 GLU 13 + QB ALA 39 OK 28 99 - 29 - 4.1/7928=8, 7260=8...(8) HB3 GLU 13 + QB ALA 39 OK 27 99 - 28 - 3.0/7928=10, 3.0/7260=6...(6) HB2 MET 82 + QB ALA 39 OK 15 97 - 15 - 4.7/7921=2, 1.8/8989=2...(7) HB2 MET 82 + QB ALA 79 OK 14 52 - 28 - ~2766=5, 2616/2.1=4...(10) HG3 GLU 13 + QB ALA 79 OK 13 55 - 25 - 7260=5, 1.8/7261=3...(10) HB3 GLU 13 + QB ALA 79 OK 13 55 - 24 - 3.0/7928=3, 3.0/7260=3...(10) QE MET 27 + QB ALA 39 OK 13 89 - 14 - 7559/2.1=4, 6509/2.9=2 HB3 PRO 43 + QB ALA 79 OK 10 57 - 18 - 2.3/8050=3, 8865/2.9=3...(7) HG2 PRO 43 - QB ALA 79 poor 8 46 - 17 - ~7106=3, 3.8/8050=2...(8) HB3 ARG 65 - QB ALA 39 lone 7 85 - 8 - 2158/4.5=1 HB3 PRO 43 - QB ALA 39 lone 6 100 - 6 - HG2 PRO 43 - QB ALA 39 lone 5 90 - 6 - HB2 GLU 72 - QB ALA 39 lone 5 60 - 8 - 2.9/7929=2, 3.0/7937=1, ~7927=1 HB ILE 38 - QB ALA 79 lone 3 29 - 10 - 3.8/7923=1, 2616/2.1=1, ~8114=1 HB3 ARG 65 - QB ALA 79 lone 2 42 - 5 - 7123/3.6=1 HB3 LYS 26 - QB ALA 39 lone 2 60 - 4 - QE MET 27 - QB ALA 79 lone 2 45 - 5 - 2616/2.1=1 HB3 LYS 26 - QB ALA 79 lone 2 28 - 6 - 7123/3.6=2 HB2 GLU 72 - QB ALA 79 lone 1 28 - 3 - Peak 7939 from cnoeabs.peaks (1.96, 1.44, 17.36 ppm; 4.13 A): 9 out of 34 assignments used, quality = 0.92: HG2 GLU 13 + QB ALA 39 OK 31 98 - 32 - 4.1/7928=8, 7261=7...(8) HB3 LYS 80 + QB ALA 79 OK 27 48 - 57 - 2647/3.6=15, ~7102=8...(15) HG3 PRO 11 + QB ALA 39 OK 26 97 - 27 - 2.3/1340=4, 70/2.1=4...(10) HB2 GLU 13 + QB ALA 39 OK 26 83 - 32 - 3.0/7928=10, 3.0/7260=6...(7) HB3 LYS 80 + QB ALA 39 OK 26 92 - 28 - 4.7/1342=5, 2657/3.6=4...(11) HB2 GLU 75 + QB ALA 39 OK 23 95 - 24 - 3.0/1338=3, ~6509=3...(11) HG3 PRO 11 + QB ALA 79 OK 21 52 - 40 - 71/2.1=5, ~8866=4...(17) HG2 GLU 75 + QB ALA 39 OK 19 100 - 19 - 4.1/1338=2, 5.0/7925=2...(6) HB VAL 81 + QB ALA 39 OK 18 68 - 27 - 3.0/1338=6, 3.9/1342=6...(7) HB ILE 19 - QB ALA 39 OK 16 78 - 21 - 3.0/1338=3, 4.5/9050=3...(5) HB2 LYS 21 - QB ALA 39 OK 13 78 - 17 - 4.0/7925=4, ~6508=3, 2.9/7940=2 HG2 GLU 13 - QB ALA 79 OK 13 54 - 24 - 1.8/7260=4, 7261=4...(10) HB2 GLU 75 - QB ALA 79 OK 13 50 - 25 - ~8769=7, ~7101=3...(11) HG3 PRO 43 - QB ALA 79 OK 11 57 - 19 - ~7106=3, 3.8/8050=2...(9) HB2 ARG 65 - QB ALA 39 lone 10 99 - 10 - 2149/4.5=2, 1.8/7938=1 HB2 GLU 13 - QB ALA 79 poor 9 41 - 23 - 3.0/7928=4, 3.0/7260=4...(9) HG12 ILE 19 - QB ALA 39 poor 9 76 - 12 - 4.0/1338=3, ~6512=2 HG2 GLU 75 - QB ALA 79 poor 9 56 - 16 - ~2617=2, 8864/2.9=2...(7) HB VAL 81 - QB ALA 79 poor 9 32 - 27 - 7124/3.6=5, 3.9/7143=4...(9) HB3 ARG 63 - QB ALA 79 poor 8 44 - 18 - ~8993=3, ~2076=2...(9) HB2 ARG 63 - QB ALA 79 poor 8 42 - 18 - ~8993=3, ~2076=2...(9) HB VAL 69 - QB ALA 39 lone 7 89 - 8 - ~8618=2 HG3 PRO 43 - QB ALA 39 lone 7 100 - 7 - 2.3/7938=1 HB VAL 69 - QB ALA 79 poor 7 45 - 15 - 2647/3.6=6, 2648/4.5=4...(4) QE MET 59 - QB ALA 39 lone 6 76 - 8 - 8377/4.5=2, 4.1/8989=1 HB3 ARG 63 - QB ALA 39 lone 5 87 - 5 - HB2 ARG 63 - QB ALA 39 lone 4 85 - 5 - HB2 ARG 65 - QB ALA 79 lone 4 55 - 8 - 7124/3.6=2, 2626/4.5=2 HB ILE 19 - QB ALA 79 lone 4 38 - 9 - ~7108=1, ~7101=1 HG12 ILE 19 - QB ALA 79 lone 3 37 - 9 - ~7108=2, ~8113=1 HB2 LYS 21 - QB ALA 79 lone 1 38 - 4 - QE MET 59 - QB ALA 79 lone 1 37 - 4 - HB3 HIS 4 - QB ALA 39 lone 1 89 - 1 - HB3 HIS 4 - QB ALA 79 lone 0 45 - 1 - Peak 7940 from cnoeabs.peaks (1.60, 1.44, 17.36 ppm; 3.80 A): 6 out of 26 assignments used, quality = 0.86: HG12 ILE 38 + QB ALA 39 OK 47 85 - 55 - 4.6/7923=13, ~1333=7...(13) HG LEU 20 + QB ALA 39 OK 41 81 - 51 - 2.1/7443=11, ~7420=11...(13) HB3 LEU 35 + QB ALA 39 OK 37 87 - 43 - 3.0/1338=7, ~7809=6...(17) HG3 LYS 21 + QB ALA 39 OK 13 99 - 13 - 4.7/7925=3, 6490/7923=2...(5) HD2 LYS 37 + QB ALA 39 OK 10 96 - 11 - 4.8/7929=4, 6490/7923=2, ~6511=1 HD3 LYS 37 + QB ALA 39 OK 10 97 - 11 - 4.8/7929=4, 6511/2.9=2 HD3 LYS 21 - QB ALA 39 poor 7 65 - 11 - 6.1/7925=2, 6511/2.9=2, ~6511=1 HD2 LYS 21 - QB ALA 39 poor 7 65 - 11 - 6.1/7925=2, 6511/2.9=2, ~6511=1 HB3 LEU 29 - QB ALA 39 lone 7 99 - 7 - HB3 MET 76 - QB ALA 79 poor 5 29 - 18 - ~7102=5, ~2528=4...(6) HB3 MET 76 - QB ALA 39 lone 5 63 - 8 - 4.0/7925=2, ~7931=1 HG12 ILE 38 - QB ALA 79 lone 3 42 - 7 - HG3 ARG 31 - QB ALA 39 lone 2 83 - 3 - HB3 LEU 29 - QB ALA 79 lone 2 56 - 4 - HG2 ARG 66 - QB ALA 39 lone 2 65 - 3 - HD3 LYS 37 - QB ALA 79 lone 2 52 - 4 - ~7109=1 HG3 ARG 66 - QB ALA 39 lone 2 60 - 3 - HD2 LYS 37 - QB ALA 79 lone 2 51 - 4 - ~7109=1 HG3 ARG 31 - QB ALA 79 lone 2 41 - 4 - HG3 LYS 21 - QB ALA 79 lone 1 55 - 3 - HG LEU 20 - QB ALA 79 lone 1 40 - 3 - HB3 LEU 35 - QB ALA 79 lone 1 44 - 3 - HG2 ARG 66 - QB ALA 79 lone 1 31 - 3 - HG3 ARG 66 - QB ALA 79 lone 1 28 - 3 - HD2 LYS 21 - QB ALA 79 lone 1 31 - 2 - HD3 LYS 21 - QB ALA 79 lone 1 31 - 2 - Peak 7941 from cnoeabs.peaks (1.16, 1.44, 17.36 ppm; 3.97 A): 4 out of 8 assignments used, quality = 0.85: HB2 LEU 17 + QB ALA 39 OK 60 97 - 62 - 3.1/7942=14, 8965=13...(14) QG2 VAL 53 + QB ALA 39 OK 36 100 - 36 - 3.2/7928=8, 8219=6...(11) HG3 ARG 16 + QB ALA 39 OK 35 71 - 50 - 3.9/7922=11, 1.8/8989=9...(14) QG2 VAL 53 + QB ALA 79 OK 10 57 - 18 - 8246/2.9=4, 8219=3...(5) QG2 THR 55 - QB ALA 39 lone 10 99 - 10 - 142/4.5=1 HG3 ARG 16 - QB ALA 79 poor 8 34 - 22 - ~2617=3, 1.8/8989=3...(13) HB2 LEU 17 - QB ALA 79 poor 7 53 - 14 - 8965=2, 3.1/7942=2...(5) QG2 THR 55 - QB ALA 79 lone 3 56 - 6 - ~7104=2 Peak 7942 from cnoeabs.peaks (0.84, 1.44, 17.36 ppm; 4.45 A): 2 out of 6 assignments used, quality = 0.67: QD2 LEU 17 + QB ALA 39 OK 60 100 - 60 - 2.1/8967=14, 4.5/7920=13...(12) QD2 LEU 41 + QB ALA 39 OK 18 73 - 25 - 4.8/7965=6, ~7933=3...(7) QD2 LEU 62 - QB ALA 39 poor 8 81 - 10 - 7962/4.5=1 QD2 LEU 17 - QB ALA 79 poor 7 57 - 12 - 2.1/8967=2, 4.5/7920=2...(4) QD2 LEU 41 - QB ALA 79 poor 6 35 - 16 - ~7108=4, ~8113=2...(7) QD2 LEU 62 - QB ALA 79 lone 4 40 - 10 - 2021/3.6=1, ~7108=1...(4) Peak 7943 from cnoeabs.peaks (0.74, 1.44, 17.36 ppm; 3.13 A): 5 out of 14 assignments used, quality = 0.88: QD1 LEU 17 + QB ALA 39 OK 50 100 - 50 - 8967=13, 2.1/7942=10...(11) QD1 LEU 20 + QB ALA 39 OK 49 90 - 55 - 7420/2.1=11, 7443=11...(18) QG2 ILE 38 + QB ALA 39 OK 27 60 - 45 - 4.0/7923=10, ~1301=5...(15) QD2 LEU 20 + QB ALA 39 OK 26 63 - 41 - 2.1/7443=8, ~7420=8...(12) QD1 ILE 22 + QB ALA 39 OK 14 78 - 19 - 583/2.9=3, 7944/2.1=3...(8) HG3 LYS 51 - QB ALA 39 lone 6 65 - 9 - 6510/2.9=1, 7944/2.1=1, ~6510=1 HG2 LYS 51 - QB ALA 39 lone 5 63 - 9 - 6510/2.9=1, ~6510=1 QD1 LEU 17 - QB ALA 79 lone 5 57 - 8 - 8967=2, 2.1/7942=1 HG3 LYS 51 - QB ALA 79 lone 3 31 - 8 - ~1676=2, ~1581=2...(4) HG2 LYS 51 - QB ALA 79 lone 2 29 - 8 - ~1676=2, ~1581=2...(4) QD1 LEU 20 - QB ALA 79 lone 2 46 - 4 - QG2 ILE 38 - QB ALA 79 lone 1 28 - 5 - QD2 LEU 20 - QB ALA 79 lone 1 29 - 2 - QD1 ILE 22 - QB ALA 79 lone 1 38 - 2 - Peak 7944 from cnoeabs.peaks (0.74, 3.70, 55.86 ppm; 3.77 A): 5 out of 7 assignments used, quality = 0.91: QD1 LEU 20 + HA ALA 39 OK 48 83 - 58 - 7420=21, 7410/2.9=12...(13) QD1 LEU 17 + HA ALA 39 OK 44 100 - 44 - 8967/2.1=12, ~7942=10...(10) QG2 ILE 38 + HA ALA 39 OK 37 71 - 53 - ~1301=9, 6510/2.9=7...(14) QD2 LEU 20 + HA ALA 39 OK 37 73 - 51 - 2.1/7420=19, ~7410=8...(10) QD1 ILE 22 + HA ALA 39 OK 23 87 - 26 - 583/2.9=5, 3.2/7931=4...(9) HG3 LYS 51 - HA ALA 39 poor 9 76 - 12 - 6510/2.9=2, 8022/8006=2...(5) HG2 LYS 51 - HA ALA 39 poor 9 73 - 12 - 6510/2.9=2, 8022/8006=2...(5) Peak 7946 from cnoeabs.peaks (7.01, 3.87, 58.63 ppm; 5.68 A): 3 out of 6 assignments used, quality = 0.83: H MET 42 + HA GLU 40 OK 71 98 - 73 - 6549/3.6=36, 7989/3.0=26...(7) H MET 42 + HA GLU 56 OK 24 66 - 36 - 7999=10, 4.6/6538=6...(8) HD22 ASN 34 + HA GLU 40 OK 23 99 - 23 - 6549/3.6=10, 7926/3.0=9 HD22 ASN 34 - HA GLU 56 poor 9 67 - 13 - 7770/3.0=2, 3.5/8992=2...(4) H MET 42 - HA GLU 14 lone 6 64 - 10 - 7999=2, 4.6/6538=2 HD22 ASN 34 - HA GLU 14 lone 2 65 - 4 - Peak 7949 from cnoeabs.peaks (3.94, 2.42, 36.00 ppm; 4.24 A): 6 out of 7 assignments used, quality = 0.90: HA GLU 72 + HG3 GLU 40 OK 52 99 - 53 - 7950/1.8=10, 1358/3.0=9...(15) HA ARG 16 + HG3 GLU 40 OK 39 100 - 39 - 7950/1.8=8, 1350/3.0=6...(10) HA LYS 37 + HG3 GLU 40 OK 28 100 - 28 - 1191/4.9=7, 7854/4.9=6...(5) HA LEU 17 + HG3 GLU 40 OK 25 92 - 27 - 1358/3.0=6, 1350/3.0=6...(6) HA GLU 49 + HG3 GLU 40 OK 21 83 - 25 - 7950/1.8=5, 1350/3.0=4...(10) HA CYS 54 + HG3 GLU 40 OK 19 81 - 22 - 8262=4, 7950/1.8=3...(8) HB2 SER 46 - HG3 GLU 40 lone 1 60 - 1 - Peak 7950 from cnoeabs.peaks (3.94, 2.20, 36.00 ppm; 4.34 A): 5 out of 6 assignments used, quality = 0.94: HA GLU 72 + HG2 GLU 40 OK 61 100 - 61 - 7949/1.8=11, 1358/3.0=10...(19) HA ARG 16 + HG2 GLU 40 OK 47 99 - 48 - 7949/1.8=8, 1350/3.0=7...(18) HA GLU 49 + HG2 GLU 40 OK 33 90 - 37 - 1590=5, 1350/3.0=5...(15) HA LYS 37 + HG2 GLU 40 OK 33 100 - 33 - 1191/4.9=7, 7854/4.9=6...(6) HA LEU 17 + HG2 GLU 40 OK 33 97 - 34 - 1358/3.0=6, 1350/3.0=6...(8) HA CYS 54 - HG2 GLU 40 OK 20 89 - 22 - 8262/1.8=4, 1358/3.0=3...(8) Peak 7951 from cnoeabs.peaks (1.54, 2.42, 36.00 ppm; 4.70 A): 5 out of 5 assignments used, quality = 0.83: HG3 ARG 65 + HG3 GLU 40 OK 32 83 - 39 - 9023=6, 7953/1.8=6...(11) HG3 ARG 36 + HG3 GLU 40 OK 31 100 - 31 - 9023=6, 7953/1.8=6...(7) HG2 ARG 36 + HG3 GLU 40 OK 31 100 - 31 - 9023=6, 7953/1.8=6...(7) HG2 ARG 65 + HG3 GLU 40 OK 31 81 - 38 - 9023=6, 7953/1.8=6...(11) HD2 LYS 80 + HG3 GLU 40 OK 25 81 - 31 - 3.0/7952=6, 7953/1.8=5...(9) Peak 7952 from cnoeabs.peaks (1.44, 2.42, 36.00 ppm; 5.19 A): 5 out of 8 assignments used, quality = 0.91: QB ALA 39 + HG3 GLU 40 OK 63 100 - 63 - 3.6/6530=37, 4.5/1374=18...(6) HB3 ARG 16 + HG3 GLU 40 OK 47 93 - 51 - 3.0/7949=9, 7954/1.8=8...(18) HG3 LYS 80 + HG3 GLU 40 OK 39 97 - 40 - 3.0/7951=6, 7954/1.8=6...(12) HG2 LYS 84 + HG3 GLU 40 OK 12 99 - 12 - 7954/1.8=2, ~7954=2...(4) HG3 LYS 84 + HG3 GLU 40 OK 12 99 - 12 - 7954/1.8=2, ~7954=2...(4) QB ALA 79 - HG3 GLU 40 poor 7 60 - 11 - 7965/4.9=2, 1342/4.9=2 QB ALA 45 - HG3 GLU 40 lone 5 76 - 7 - 7965/4.9=2, 6525/4.9=1 HG LEU 35 - HG3 GLU 40 lone 5 81 - 6 - 6525/4.9=2, 7954/1.8=1 Peak 7953 from cnoeabs.peaks (1.54, 2.20, 36.00 ppm; 5.55 A): 5 out of 5 assignments used, quality = 0.91: HG3 ARG 36 + HG2 GLU 40 OK 40 100 - 40 - 7951/1.8=10, ~7951=8...(8) HG2 ARG 36 + HG2 GLU 40 OK 40 100 - 40 - 7951/1.8=10, ~7951=8...(8) HG3 ARG 65 + HG2 GLU 40 OK 40 83 - 48 - 7951/1.8=10, ~7951=8...(14) HG2 ARG 65 + HG2 GLU 40 OK 39 81 - 48 - 7951/1.8=10, ~7951=8...(14) HD2 LYS 80 + HG2 GLU 40 OK 32 81 - 40 - 7951/1.8=8, 3.0/7954=7...(11) Peak 7954 from cnoeabs.peaks (1.43, 2.20, 36.00 ppm; 5.45 A): 5 out of 8 assignments used, quality = 0.89: QB ALA 39 + HG2 GLU 40 OK 63 97 - 65 - 3.6/1366=28, 4.5/1367=20...(7) HB3 ARG 16 + HG2 GLU 40 OK 43 71 - 61 - 7952/1.8=10, 3.0/7950=9...(27) HG3 LYS 80 + HG2 GLU 40 OK 33 78 - 42 - 7952/1.8=8, 3.0/7953=6...(13) HG3 LYS 84 + HG2 GLU 40 OK 12 100 - 12 - 7952/1.8=3, ~7952=2...(4) HG2 LYS 84 + HG2 GLU 40 OK 12 100 - 12 - 7952/1.8=3, ~7952=2...(4) HG LEU 35 - HG2 GLU 40 lone 7 97 - 8 - 6525/4.9=2, 7952/1.8=1 HG2 LYS 26 - HG2 GLU 40 lone 6 76 - 7 - HG3 LYS 26 - HG2 GLU 40 lone 6 76 - 7 - Peak 7956 from cnoeabs.peaks (1.63, 2.20, 29.52 ppm; 5.55 A): 3 out of 11 assignments used, quality = 0.54: HG LEU 20 + HB2 GLU 40 OK 41 100 - 41 - 2.1/7422=8, ~421=4...(14) HD3 LYS 37 + HB2 GLU 40 OK 12 92 - 13 - 4.8/1350=5, 8985/1.8=2, ~8985=1 HG12 ILE 38 + HB2 GLU 40 OK 11 99 - 11 - 7957/4.0=2, 2.1/7901=2, ~7901=1 HB2 LYS 51 - HB2 GLU 40 lone 9 98 - 9 - 4.0/6646=1, ~8183=1 HG LEU 62 - HB2 GLU 40 lone 9 100 - 9 - ~7962=2, 3.0/8472=1...(4) HB3 MET 76 - HB2 GLU 40 lone 6 100 - 6 - HG3 ARG 66 - HB2 GLU 40 lone 6 100 - 6 - 8557/4.6=2 HG2 ARG 66 - HB2 GLU 40 lone 6 100 - 6 - 8557/4.6=2 HD2 LYS 21 - HB2 GLU 40 lone 5 100 - 5 - HD3 LYS 21 - HB2 GLU 40 lone 5 100 - 5 - HG3 ARG 31 - HB2 GLU 40 lone 4 99 - 4 - Peak 7962 from cnoeabs.peaks (0.85, 3.89, 58.82 ppm; 4.12 A): 3 out of 6 assignments used, quality = 0.79: QD2 LEU 17 + HA GLU 14 OK 67 100 - 67 - 3.1/143=20, 3.1/142=15...(17) QD2 LEU 17 + HA GLU 40 OK 29 68 - 42 - 7942/4.5=11, 3.1/143=8...(7) QD2 LEU 41 + HA GLU 40 OK 13 47 - 27 - 1414/3.6=12, 7942/4.5=3...(10) QD2 LEU 62 - HA GLU 40 poor 6 52 - 12 - 6547/3.6=5, 7942/4.5=2, ~7956=1 QD2 LEU 62 - HA GLU 14 lone 5 87 - 6 - 278/143=1 QD2 LEU 41 - HA GLU 14 lone 4 81 - 5 - Peak 7968 from cnoeabs.peaks (1.27, 4.23, 54.98 ppm; 4.91 A): 3 out of 5 assignments used, quality = 0.85: QG2 VAL 78 + HA LEU 41 OK 66 97 - 69 - 7969/3.0=13, ~8861=12...(16) HG2 LYS 37 + HA LEU 41 OK 44 98 - 45 - 7969/3.0=10, 7974/3.8=10...(8) QG2 THR 30 + HA LEU 41 OK 23 96 - 24 - 7974/3.8=5, 7969/3.0=5...(6) QG2 THR 70 - HA LEU 41 lone 9 99 - 9 - 7974/3.8=2, 7969/3.0=2...(4) HG2 LYS 21 - HA LEU 41 lone 5 85 - 6 - 7969/3.0=2, ~7971=2 Peak 7969 from cnoeabs.peaks (1.27, 2.11, 43.47 ppm; 4.36 A): 3 out of 7 assignments used, quality = 0.92: QG2 VAL 78 + HB2 LEU 41 OK 74 100 - 75 - ~8861=14, 7974/3.1=13...(19) HG2 LYS 37 + HB2 LEU 41 OK 59 100 - 59 - 7979/3.1=10, 7974/3.1=10...(15) QG2 THR 30 + HB2 LEU 41 OK 27 100 - 26 - 7974/3.1=5, 7970/1.8=5...(7) HD3 LYS 51 - HB2 LEU 41 OK 16 68 - 24 - 7970/1.8=3, 7979/3.1=3...(8) HD2 LYS 51 - HB2 LEU 41 OK 16 65 - 24 - 7970/1.8=3, 7979/3.1=3...(8) HG2 LYS 21 - HB2 LEU 41 OK 13 68 - 20 - 4.0/1388=4, 3.0/7971=2...(7) QG2 THR 70 - HB2 LEU 41 lone 9 93 - 10 - 7974/3.1=2, 7968/3.0=2...(4) Peak 7970 from cnoeabs.peaks (1.28, 1.74, 43.47 ppm; 4.60 A): 3 out of 6 assignments used, quality = 0.92: QG2 VAL 78 + HB3 LEU 41 OK 73 100 - 73 - 2.1/8861=20, 7969/1.8=14...(15) HG2 LYS 37 + HB3 LEU 41 OK 61 99 - 62 - 7979/3.1=13, 7969/1.8=11...(15) QG2 THR 30 + HB3 LEU 41 OK 28 100 - 28 - 7974/3.1=6, 7969/1.8=5...(8) HD3 LYS 51 - HB3 LEU 41 OK 21 87 - 24 - 7979/3.1=4, 7969/1.8=3...(8) HD2 LYS 51 - HB3 LEU 41 OK 20 85 - 23 - 7979/3.1=4, 7969/1.8=3...(8) QG2 THR 70 - HB3 LEU 41 poor 8 78 - 10 - 7974/3.1=2, 7969/1.8=2...(5) Peak 7971 from cnoeabs.peaks (1.63, 2.11, 43.47 ppm; 5.18 A): 3 out of 11 assignments used, quality = 0.98: HG LEU 62 + HB2 LEU 41 OK 85 100 - 85 - 8475/3.0=13, 2.1/1394=10...(28) HG12 ILE 38 + HB2 LEU 41 OK 66 97 - 68 - 3.8/1388=15, 3.1/1304=9...(15) HD3 LYS 37 + HB2 LEU 41 OK 63 87 - 73 - 3.0/7969=11, 3.0/7972=9...(20) HD2 LYS 21 - HB2 LEU 41 OK 30 100 - 30 - 5.1/1388=5, 7467/3.1=3...(11) HD3 LYS 21 - HB2 LEU 41 OK 30 100 - 30 - 5.1/1388=5, 7467/3.1=3...(11) HG LEU 20 - HB2 LEU 41 OK 28 99 - 29 - 2.1/7421=5, ~7440=5...(8) HB3 MET 76 - HB2 LEU 41 OK 20 100 - 20 - 7975/3.1=2, 4.0/7059=2...(6) HB2 LYS 51 - HB2 LEU 41 OK 15 99 - 15 - 3.9/7969=3, 3.9/7969=3...(5) HG2 ARG 66 - HB2 LEU 41 lone 8 100 - 8 - 8557/4.0=1 HG3 ARG 66 - HB2 LEU 41 lone 8 100 - 8 - 8557/4.0=1 HG3 ARG 31 - HB2 LEU 41 lone 6 98 - 6 - Peak 7972 from cnoeabs.peaks (2.86, 2.11, 43.47 ppm; 5.31 A): 4 out of 4 assignments used, quality = 0.89: HG3 MET 42 + HB2 LEU 41 OK 74 100 - 74 - 6562/4.6=22, 7981/3.1=17...(22) HE2 LYS 37 + HB2 LEU 41 OK 43 76 - 57 - 7834/3.1=10, 7973/1.8=10...(13) HB3 HIS 68 + HB2 LEU 41 OK 16 63 - 25 - 4.0/1389=5, 7981/3.1=4...(7) HB2 HIS 68 + HB2 LEU 41 OK 15 60 - 25 - 4.0/1389=5, 7981/3.1=4...(7) Peak 7973 from cnoeabs.peaks (2.86, 1.74, 43.47 ppm; 5.93 A): 4 out of 4 assignments used, quality = 0.93: HG3 MET 42 + HB3 LEU 41 OK 81 100 - 81 - 6562/4.6=25, 7972/1.8=23...(23) HE2 LYS 37 + HB3 LEU 41 OK 49 78 - 63 - 7972/1.8=13, 7834/3.1=12...(13) HB3 HIS 68 + HB3 LEU 41 OK 18 60 - 30 - 4.0/1398=5, 7972/1.8=5...(9) HB2 HIS 68 + HB3 LEU 41 OK 17 57 - 30 - 4.0/1398=5, 7972/1.8=5...(9) Peak 7974 from cnoeabs.peaks (1.28, 0.90, 25.35 ppm; 3.72 A): 6 out of 6 assignments used, quality = 0.92: QG2 VAL 78 + QD1 LEU 41 OK 64 100 - 65 - 7979/2.1=11, 2608=9...(19) HG2 LYS 37 + QD1 LEU 41 OK 51 100 - 51 - 7979/2.1=11, 1.8/7986=8...(14) QG2 THR 30 + QD1 LEU 41 OK 27 100 - 26 - 7654=5, 7979/2.1=4...(8) HD3 LYS 51 + QD1 LEU 41 OK 14 78 - 18 - 7979/2.1=3, ~7979=2...(7) HD2 LYS 51 + QD1 LEU 41 OK 14 76 - 18 - 7979/2.1=3, ~7979=2...(7) QG2 THR 70 + QD1 LEU 41 OK 10 87 - 11 - 4.0/8677=2, 7654=2, 7969/3.1=1 Peak 7975 from cnoeabs.peaks (1.62, 0.90, 25.35 ppm; 4.28 A): 3 out of 13 assignments used, quality = 0.95: HG LEU 62 + QD1 LEU 41 OK 66 95 - 70 - 3.0/1425=8, 3.0/1425=8...(27) HD3 LYS 37 + QD1 LEU 41 OK 65 99 - 67 - 3.0/7974=10, 3.0/7986=9...(21) HG12 ILE 38 + QD1 LEU 41 OK 62 100 - 62 - 3.8/7977=13, 2.1/7897=9...(16) HG LEU 20 - QD1 LEU 41 OK 29 100 - 29 - 2.1/7440=7, 3.0/7986=5...(9) HD2 LYS 21 - QD1 LEU 41 OK 24 98 - 24 - 5.1/7977=3, 7467/2.1=3...(8) HD3 LYS 21 - QD1 LEU 41 OK 24 98 - 24 - 5.1/7977=3, 7467/2.1=3...(8) HB3 MET 76 - QD1 LEU 41 OK 17 97 - 18 - 3.0/7976=2, 4.4/8800=1...(6) HB2 LYS 51 - QD1 LEU 41 OK 12 89 - 14 - 3.9/7974=2, 4.0/8190=2 HG3 LYS 21 - QD1 LEU 41 OK 12 68 - 18 - 4.0/7977=4, 7980/2.1=2...(6) HB3 LEU 29 - QD1 LEU 41 OK 10 73 - 14 - 7635=3, 1.8/7633=3...(4) HG2 ARG 66 - QD1 LEU 41 lone 7 98 - 7 - HG3 ARG 66 - QD1 LEU 41 lone 6 97 - 7 - HG3 ARG 31 - QD1 LEU 41 lone 6 100 - 5 - Peak 7976 from cnoeabs.peaks (2.56, 0.90, 25.35 ppm; 4.62 A): 6 out of 6 assignments used, quality = 0.90: HG3 GLU 75 + QD1 LEU 41 OK 53 98 - 54 - 1.8/8786=12, 8782=11...(16) HG3 MET 27 + QD1 LEU 41 OK 46 81 - 58 - 2.8/1426=7, ~804=6...(29) HG2 MET 27 + QD1 LEU 41 OK 43 76 - 57 - 2.8/1426=7, ~804=6...(29) HG2 MET 59 + QD1 LEU 41 OK 15 63 - 24 - ~8381=3, 3.4/7985=3...(6) HB3 ASN 34 + QD1 LEU 41 OK 12 65 - 18 - ~1421=5, ~1405=4...(4) HG3 MET 76 + QD1 LEU 41 OK 10 68 - 15 - 3.0/7975=2, 1.8/8029=2...(4) Peak 7977 from cnoeabs.peaks (3.63, 0.90, 25.35 ppm; 3.78 A): 4 out of 5 assignments used, quality = 0.88: HA ILE 38 + QD1 LEU 41 OK 69 100 - 69 - 7879=12, 8988/2.1=11...(19) HA ILE 22 + QD1 LEU 41 OK 29 89 - 33 - 542/2.1=6, 1388/3.1=5...(11) HA2 GLY 47 + QD1 LEU 41 OK 29 85 - 35 - 8092=9, 1.8/8095=7...(10) HA LYS 21 + QD1 LEU 41 OK 24 99 - 24 - 1388/3.1=4, 7982/2.1=3...(7) HA2 GLY 44 - QD1 LEU 41 lone 8 96 - 8 - 1388/3.1=1, 7987/2.1=1...(4) Peak 7978 from cnoeabs.peaks (3.73, 0.90, 25.35 ppm; 4.33 A): 7 out of 9 assignments used, quality = 0.88: HA GLU 75 + QD1 LEU 41 OK 54 100 - 54 - 8778=10, 4.1/8786=7...(18) HA ILE 19 + QD1 LEU 41 OK 35 99 - 35 - 330=4, 3.2/349=3...(14) HA VAL 81 + QD1 LEU 41 OK 20 100 - 20 - 7377/4.8=2, 3.0/7985=2...(7) HA ARG 36 + QD1 LEU 41 OK 19 92 - 21 - 7815/2.1=5, ~7812=3...(5) HA LEU 35 + QD1 LEU 41 OK 18 76 - 24 - 3.8/7793=4, ~7794=3...(8) HA ALA 39 + QD1 LEU 41 OK 14 63 - 23 - 6536/4.8=6, ~7942=4...(8) HD2 PRO 11 + QD1 LEU 41 OK 12 92 - 13 - 3.0/7984=2, 2.3/7985=2...(4) HA2 GLY 58 - QD1 LEU 41 lone 5 60 - 9 - 6536/4.8=2, 8365/3.1=1, ~8367=1 HA ALA 57 - QD1 LEU 41 lone 3 63 - 4 - Peak 7979 from cnoeabs.peaks (1.29, 0.87, 22.20 ppm; 3.61 A): 5 out of 6 assignments used, quality = 0.83: QG2 VAL 78 + QD2 LEU 41 OK 48 97 - 50 - 7974/2.1=11, 7970/3.1=6...(15) HG2 LYS 37 + QD2 LEU 41 OK 47 95 - 50 - 7974/2.1=8, 3.9/7834=6...(16) QG2 THR 30 + QD2 LEU 41 OK 16 97 - 17 - 7974/2.1=4, 7970/3.1=3...(6) HD3 LYS 51 + QD2 LEU 41 OK 14 97 - 14 - 7974/2.1=2, 7970/3.1=2...(6) HD2 LYS 51 + QD2 LEU 41 OK 14 96 - 14 - 7974/2.1=2, 7970/3.1=2...(7) QG2 THR 70 - QD2 LEU 41 lone 4 60 - 6 - 7974/2.1=2 Peak 7980 from cnoeabs.peaks (1.61, 0.87, 22.20 ppm; 4.35 A): 4 out of 15 assignments used, quality = 0.97: HD3 LYS 37 + QD2 LEU 41 OK 67 100 - 67 - 3.0/7979=12, 3.0/7834=10...(21) HG12 ILE 38 + QD2 LEU 41 OK 61 99 - 62 - 3.1/7890=12, 3.8/7879=9...(16) HG LEU 62 + QD2 LEU 41 OK 57 83 - 69 - 3.0/1417=9, 3.0/1417=9...(25) HD2 LYS 37 + QD2 LEU 41 OK 50 76 - 66 - 3.0/7979=12, 3.0/7834=10...(21) HG LEU 20 - QD2 LEU 41 OK 25 97 - 26 - ~7440=4, ~7986=3...(9) HD2 LYS 21 - QD2 LEU 41 OK 24 90 - 27 - 5.1/7982=3, 3.0/7472=3...(9) HD3 LYS 21 - QD2 LEU 41 OK 24 90 - 27 - 5.1/7982=3, 3.0/7472=3...(9) HG3 LYS 21 - QD2 LEU 41 OK 19 85 - 23 - 4.0/7982=4, 3.6/7472=3...(10) HB3 LEU 35 - QD2 LEU 41 OK 17 60 - 29 - 1.8/7794=5, 3.1/7784=5...(11) HB3 MET 76 - QD2 LEU 41 OK 14 89 - 15 - 7975/2.1=2, 1.8/1417=1, ~7976=1 HB2 LYS 51 - QD2 LEU 41 poor 10 73 - 13 - 3.9/7979=3, 3.9/7979=3...(4) HB3 LEU 29 - QD2 LEU 41 lone 9 89 - 10 - 7635/2.1=3, ~7633=2, ~7637=1 HG2 ARG 66 - QD2 LEU 41 lone 6 90 - 6 - HG3 ARG 66 - QD2 LEU 41 lone 5 87 - 6 - HG3 ARG 31 - QD2 LEU 41 lone 5 98 - 5 - Peak 7981 from cnoeabs.peaks (2.87, 0.87, 22.20 ppm; 4.81 A): 4 out of 5 assignments used, quality = 0.83: HG3 MET 42 + QD2 LEU 41 OK 64 100 - 64 - 7972/3.1=14, 8027/2.1=13...(19) HE2 LYS 37 + QD2 LEU 41 OK 38 60 - 63 - 3.9/7979=12, 7834=9...(17) HB3 HIS 68 + QD2 LEU 41 OK 14 78 - 18 - 4.0/1414=4, 7972/3.1=3...(6) HB2 HIS 68 + QD2 LEU 41 OK 14 76 - 18 - 4.0/1414=4, 7972/3.1=3...(6) HB3 ASP 73 - QD2 LEU 41 poor 8 68 - 12 - 4.4/1414=5, 2452/4.8=2 Peak 7982 from cnoeabs.peaks (3.62, 0.87, 22.20 ppm; 5.16 A): 3 out of 5 assignments used, quality = 0.96: HA ILE 38 + QD2 LEU 41 OK 87 100 - 87 - 7977/2.1=20, 8988/2.1=17...(22) HA ILE 22 + QD2 LEU 41 OK 52 98 - 53 - 542/2.1=11, 1397/3.1=9...(12) HA LYS 21 + QD2 LEU 41 OK 41 100 - 41 - 7977/2.1=7, 1388/3.1=7...(13) HA2 GLY 47 - QD2 LEU 41 OK 28 65 - 43 - 1.8/8095=9, 7977/2.1=9...(9) HA2 GLY 44 - QD2 LEU 41 OK 13 83 - 15 - 7977/2.1=3, 7987/2.1=2...(5) Peak 7983 from cnoeabs.peaks (3.46, 4.23, 54.98 ppm; 4.32 A): 0 out of 2 assignments used, low quality = 0.34: HD3 PRO 43 - HA LEU 41 OK 34 68 - 49 - 1.8/8051=20, 8052=14...(9) HA VAL 50 - HA LEU 41 lone 6 73 - 8 - 8011/3.6=3 Peak 7984 from cnoeabs.peaks (2.23, 0.90, 25.35 ppm; 4.53 A): 7 out of 7 assignments used, quality = 0.89: HB VAL 78 + QD1 LEU 41 OK 63 99 - 64 - 2.1/7974=16, ~7979=10...(15) HB2 ARG 16 + QD1 LEU 41 OK 26 97 - 27 - 9016=4, 3.0/8719=2...(10) HG2 GLN 71 + QD1 LEU 41 OK 25 100 - 25 - 3.9/8682=3, 3.5/8708=3...(7) HG2 GLU 56 + QD1 LEU 41 OK 17 87 - 19 - 1.8/1426=3, 3.0/7985=2...(8) HB VAL 50 + QD1 LEU 41 OK 17 95 - 17 - 4.4/8190=2, 3.9/8172=2...(5) HG2 GLU 72 + QD1 LEU 41 OK 14 73 - 19 - 3.9/8719=3, 3.0/1426=2...(8) HB2 PRO 11 + QD1 LEU 41 OK 13 95 - 14 - 3.0/7978=2, 2.3/7985=2 Peak 7985 from cnoeabs.peaks (1.94, 0.90, 25.35 ppm; 4.24 A): 10 out of 13 assignments used, quality = 0.92: HG2 GLU 75 + QD1 LEU 41 OK 35 76 - 47 - 8786=10, 1.8/7976=10...(15) HB2 ARG 65 + QD1 LEU 41 OK 35 97 - 36 - 3.0/8537=6, 1.8/1426=4...(13) QE MET 82 + QD1 LEU 41 OK 27 87 - 31 - 8915=7, 3.4/8913=5...(8) HB3 LYS 80 + QD1 LEU 41 OK 27 100 - 27 - 3.0/7986=5, 1.8/1426=4...(7) QE MET 59 + QD1 LEU 41 OK 23 100 - 22 - 8379/2.1=6, 3.4/7976=2...(7) HB3 ARG 36 + QD1 LEU 41 OK 17 90 - 18 - 7820/2.1=3, 3.0/7978=3...(4) HB2 GLU 56 + QD1 LEU 41 OK 16 83 - 20 - 3.0/7984=3, 7820/2.1=3...(7) HB VAL 81 + QD1 LEU 41 OK 14 99 - 14 - 3.0/7978=3, ~8895=1 HG3 PRO 43 + QD1 LEU 41 OK 13 93 - 14 - ~1402=2, ~1393=2...(6) HG3 PRO 11 + QD1 LEU 41 OK 12 99 - 12 - 2.3/7984=2, 2.3/7978=2 HB2 ARG 25 - QD1 LEU 41 lone 7 81 - 8 - 1.8/1426=1 HB VAL 69 - QD1 LEU 41 lone 6 100 - 6 - HG2 GLU 13 - QD1 LEU 41 lone 2 65 - 3 - Peak 7986 from cnoeabs.peaks (1.38, 0.90, 25.35 ppm; 4.55 A): 5 out of 7 assignments used, quality = 0.81: HG3 LYS 37 + QD1 LEU 41 OK 45 76 - 60 - 1.8/7974=13, ~7979=11...(13) HB3 LEU 20 + QD1 LEU 41 OK 26 95 - 28 - 3.1/7440=6, 4.0/6164=3...(11) HG2 LYS 80 + QD1 LEU 41 OK 25 95 - 27 - 8880/3.8=4, 3.0/7985=4...(11) QB ALA 61 + QD1 LEU 41 OK 20 98 - 20 - 3.6/6834=4, 4.9/1993=3...(5) QB ALA 48 + QD1 LEU 41 OK 20 100 - 20 - 4.7/8092=6, 4.7/8095=5 HG3 LYS 26 - QD1 LEU 41 lone 7 78 - 9 - 2.9/1426=1 HG2 LYS 26 - QD1 LEU 41 lone 7 78 - 9 - 2.9/1426=1 Peak 7987 from cnoeabs.peaks (3.63, 2.04, 25.88 ppm; 4.92 A): 4 out of 10 assignments used, quality = 0.95: HA ILE 38 + HG LEU 41 OK 80 100 - 80 - 7977/2.1=20, 8988=18...(15) HA ILE 22 + HG LEU 41 OK 47 89 - 53 - 542=11, 7977/2.1=9...(12) HA LYS 21 + HG LEU 41 OK 30 99 - 31 - 7977/2.1=7, 1388/3.0=7...(6) HA2 GLY 47 + HG LEU 41 OK 28 85 - 33 - 8092/2.1=9, ~8095=7...(7) HA2 GLY 44 - HG LEU 41 OK 13 96 - 13 - 7977/2.1=3, 1388/3.0=2...(5) HA ILE 38 - HB3 ARG 65 poor 8 69 - 11 - 8988=1, 1289/4.0=1 HA ILE 22 - HB3 ARG 65 poor 7 56 - 12 - 7493/3.4=2, 542=2...(4) HA2 GLY 44 - HB3 ARG 65 lone 5 62 - 8 - 4.7/1495=2, ~6569=2, 3.0/6568=1 HA LYS 21 - HB3 ARG 65 lone 3 67 - 4 - HA2 GLY 47 - HB3 ARG 65 lone 3 52 - 5 - ~8097=1 Peak 7990 from cnoeabs.peaks (7.19, 1.71, 34.74 ppm; 5.94 A): 3 out of 3 assignments used, quality = 0.55: QD TYR 60 + HB2 MET 42 OK 24 81 - 30 - ~8302=8, ~8402=6...(7) H LYS 37 + HB2 MET 42 OK 24 100 - 24 - 7993/4.3=7, 7762/1437=3...(7) H ALA 61 + HB2 MET 42 OK 21 90 - 23 - 3.6/8412=4, 4.6/8416=4...(9) Peak 7991 from cnoeabs.peaks (7.22, 2.27, 34.74 ppm; 6.03 A): 5 out of 8 assignments used, quality = 0.86: HE ARG 16 + HB3 MET 42 OK 72 98 - 74 - 2.9/8040=28, 7311/1.8=21...(11) H ALA 61 + HG2 GLU 56 OK 18 71 - 26 - 6819/5.1=8, ~8439=3...(9) H ALA 61 + HB3 MET 42 OK 17 97 - 18 - 7990/1.8=5, 7918/8002=2...(5) H LYS 37 + HB3 MET 42 OK 16 60 - 26 - 5.0/8042=6, 7990/1.8=6...(8) H LYS 37 + HG2 GLU 56 OK 12 40 - 31 - 6463/3.0=6, 4.6/1854=6...(9) HE ARG 16 - HG2 GLU 56 poor 9 73 - 12 - 2.9/8040=4, ~7288=2, 4.8/8041=1 QE PHE 74 - HB3 MET 42 lone 7 81 - 9 - 7313/8040=1 QE PHE 74 - HG2 GLU 56 lone 3 56 - 5 - Peak 7992 from cnoeabs.peaks (7.40, 2.27, 34.74 ppm; 5.73 A): 5 out of 6 assignments used, quality = 0.94: H ALA 45 + HB3 MET 42 OK 85 100 - 86 - ~8078=25, ~8071=19...(14) H CYS 54 + HB3 MET 42 OK 30 89 - 34 - 7994/4.3=14, 4.3/8043=6...(6) H CYS 54 + HG2 GLU 56 OK 23 63 - 37 - 6708/5.1=14, 3.6/8314=8...(5) HE ARG 66 + HB3 MET 42 OK 12 83 - 14 - 8523=4, 8997/2122=2...(4) H ALA 45 + HG2 GLU 56 OK 12 78 - 15 - 2.9/8067=2, 8057/3.0=2...(4) HE ARG 66 - HG2 GLU 56 poor 8 57 - 14 - 8523=4, 8524/3.0=2...(4) Peak 7993 from cnoeabs.peaks (7.17, 1.91, 18.44 ppm; 5.44 A): 4 out of 6 assignments used, quality = 0.67: H LYS 37 + QE MET 42 OK 35 90 - 39 - 7990/4.3=7, 3.0/8005=6...(12) H ARG 25 + QE MET 42 OK 23 89 - 26 - 4.6/7995=4, 4.6/7996=3...(9) QD TYR 60 + QE MET 42 OK 22 100 - 22 - 7990/4.3=7, 4.5/6792=2...(6) QD PHE 74 + QE MET 42 OK 16 68 - 23 - ~8035=7, 8254/8020=3...(5) HZ PHE 74 - QE MET 42 poor 10 71 - 14 - 8254/8020=2, 8247/8019=2 HD2 HIS 23 - QE MET 42 poor 9 90 - 10 - 9017/4.3=1, 6.0/7996=1 Peak 7994 from cnoeabs.peaks (7.42, 1.91, 18.44 ppm; 5.48 A): 2 out of 2 assignments used, quality = 0.92: H CYS 54 + QE MET 42 OK 77 100 - 77 - 3.6/8007=28, 4.3/8019=24...(15) H ALA 45 + QE MET 42 OK 67 93 - 72 - 2.9/8017=18, ~8065=14...(18) Peak 7995 from cnoeabs.peaks (8.05, 1.91, 18.44 ppm; 4.63 A): 4 out of 4 assignments used, quality = 0.87: H VAL 50 + QE MET 42 OK 62 100 - 62 - 3.9/8020=17, 3.0/8008=14...(17) H LEU 17 + QE MET 42 OK 47 100 - 48 - 4.3/8017=8, 4.0/8019=8...(14) H ASP 18 + QE MET 42 OK 21 81 - 26 - 4.1/8019=7, 3.6/8005=5...(5) H LYS 26 + QE MET 42 OK 17 99 - 17 - 4.6/7993=4, 6278=3...(4) Peak 7996 from cnoeabs.peaks (8.17, 1.91, 18.44 ppm; 4.76 A): 5 out of 7 assignments used, quality = 0.89: H VAL 53 + QE MET 42 OK 73 100 - 73 - 3.0/8007=24, 4.0/8019=21...(14) HE22 GLN 71 + QE MET 42 OK 25 99 - 26 - 3.5/8015=5, 1782/8019=3...(7) H THR 30 + QE MET 42 OK 24 96 - 25 - 4.0/8018=4, 7661=3...(9) H SER 24 + QE MET 42 OK 16 100 - 16 - 4.6/7993=4, 7520=3 H GLY 52 + QE MET 42 OK 14 63 - 23 - 4.6/8204=3, 6678/7994=2...(7) H HIS 23 - QE MET 42 poor 8 57 - 14 - 3.6/541=3, 4.4/1467=2...(4) H LYS 84 - QE MET 42 lone 5 63 - 8 - 4.6/7177=2 Peak 7997 from cnoeabs.peaks (8.35, 1.91, 18.44 ppm; 5.34 A): 3 out of 3 assignments used, quality = 0.80: H MET 82 + QE MET 42 OK 64 97 - 66 - 4.1/8021=19, 4.9/8014=14...(19) H ALA 57 + QE MET 42 OK 34 96 - 36 - 6742/8007=7, 6750/4.3=3...(11) H LEU 29 + QE MET 42 OK 16 100 - 16 - 4.5/7996=4, 2783/8014=1 Peak 8001 from cnoeabs.peaks (3.69, 1.71, 34.74 ppm; 4.94 A): 4 out of 4 assignments used, quality = 0.95: HA ALA 39 + HB2 MET 42 OK 72 96 - 76 - 7935/3.0=21, 7919/3.8=18...(12) HD3 ARG 16 + HB2 MET 42 OK 63 85 - 74 - 1.8/8036=23, ~8040=19...(14) HD2 PRO 11 + HB2 MET 42 OK 34 71 - 48 - 8006/4.3=8, 8002/1.8=8...(18) HA2 GLY 58 + HB2 MET 42 OK 23 97 - 24 - 8000/3.8=5, 8006/4.3=5...(6) Peak 8002 from cnoeabs.peaks (3.70, 2.27, 34.74 ppm; 5.27 A): 6 out of 8 assignments used, quality = 0.95: HA ALA 39 + HB3 MET 42 OK 78 100 - 78 - 7935/3.0=25, 7919/3.8=22...(11) HD2 PRO 11 + HB3 MET 42 OK 48 93 - 51 - 8006/4.3=10, 8004/3.0=8...(19) HA2 GLY 58 + HB3 MET 42 OK 26 100 - 26 - 8006/4.3=6, 8000/3.8=5...(5) HD2 PRO 11 + HG2 GLU 56 OK 23 67 - 33 - ~1868=4, 18=3, ~1846=3...(15) HA ALA 39 + HG2 GLU 56 OK 11 78 - 14 - 7932/3.0=2, 7934=2...(5) HA GLU 75 + HB3 MET 42 OK 11 71 - 15 - 8000/3.8=3, 8006/4.3=2...(5) HA2 GLY 58 - HG2 GLU 56 lone 4 78 - 5 - HA GLU 75 - HG2 GLU 56 lone 2 48 - 4 - Peak 8003 from cnoeabs.peaks (3.70, 2.29, 32.22 ppm; 5.12 A): 3 out of 10 assignments used, quality = 0.93: HA ALA 39 + HG2 MET 42 OK 76 100 - 77 - 7935/1.8=28, 8006/3.3=22...(10) HD3 ARG 16 + HG2 MET 42 OK 49 68 - 73 - ~8040=16, ~8036=15...(17) HD2 PRO 11 + HG2 MET 42 OK 45 87 - 52 - 8006/3.3=11, 8004/1.8=9...(19) HA2 GLY 58 - HG2 MET 42 OK 24 100 - 24 - 8006/3.3=6, 8004/1.8=5...(5) HA GLU 75 - HG2 MET 42 OK 10 60 - 17 - 3.6/7065=3, 8000/4.9=3...(6) HA ALA 39 - HG2 MET 76 poor 8 66 - 12 - 7931/3.0=3, 7935/1456=1 HD2 PRO 11 - HG2 MET 76 poor 7 52 - 13 - 7057/4.9=2 HA GLU 75 - HG2 MET 76 poor 6 34 - 18 - 3.6/7065=13 HA2 GLY 58 - HG2 MET 76 lone 3 67 - 5 - HD3 ARG 16 - HG2 MET 76 lone 3 39 - 9 - 7302/3.0=2, ~7311=1 Peak 8004 from cnoeabs.peaks (3.70, 2.86, 32.22 ppm; 5.14 A): 3 out of 5 assignments used, quality = 0.95: HA ALA 39 + HG3 MET 42 OK 82 100 - 82 - 7935=34, 8006/3.3=22...(12) HD3 ARG 16 + HG3 MET 42 OK 50 68 - 74 - ~8040=16, ~8036=15...(17) HD2 PRO 11 + HG3 MET 42 OK 46 87 - 53 - 8006/3.3=11, 8003/1.8=8...(20) HA2 GLY 58 - HG3 MET 42 OK 26 100 - 25 - 8006/3.3=6, 8001/3.0=4...(5) HA GLU 75 - HG3 MET 42 OK 11 60 - 18 - 8785/8848=4, 8000/4.9=3...(6) Peak 8005 from cnoeabs.peaks (3.94, 1.91, 18.44 ppm; 5.10 A): 6 out of 7 assignments used, quality = 0.93: HA ARG 16 + QE MET 42 OK 52 100 - 52 - 3.0/8017=11, 3.6/7995=11...(14) HA LEU 17 + QE MET 42 OK 44 93 - 47 - 3.0/7995=12, 3.0/8019=10...(10) HA GLU 49 + QE MET 42 OK 43 85 - 51 - 3.6/7995=14, 3.0/8015=9...(16) HA LYS 37 + QE MET 42 OK 33 100 - 33 - 3.0/7993=9, 4.0/8018=6...(7) HA CYS 54 + QE MET 42 OK 27 83 - 33 - 3.0/7994=16, 8264/8020=3...(5) HA GLU 72 + QE MET 42 OK 12 99 - 12 - HB2 SER 46 - QE MET 42 lone 1 57 - 2 - Peak 8006 from cnoeabs.peaks (3.70, 1.91, 18.44 ppm; 3.80 A): 3 out of 4 assignments used, quality = 0.68: HA ALA 39 + QE MET 42 OK 50 100 - 50 - 7935/3.3=12, 7932=9...(9) HD2 PRO 11 + QE MET 42 OK 25 93 - 27 - 8004/3.3=4, 8003/3.3=3...(11) HA2 GLY 58 + QE MET 42 OK 14 100 - 14 - 8004/3.3=2, 8002/4.3=2...(6) HA GLU 75 - QE MET 42 lone 6 71 - 8 - 8785/8018=2 Peak 8007 from cnoeabs.peaks (3.57, 1.91, 18.44 ppm; 4.93 A): 2 out of 2 assignments used, quality = 0.86: HA VAL 53 + QE MET 42 OK 82 100 - 82 - 3.2/8019=25, 3.2/8020=21...(23) HA GLU 13 + QE MET 42 OK 25 100 - 25 - 1783/8019=3, 1789/8020=2...(11) Peak 8008 from cnoeabs.peaks (3.42, 1.91, 18.44 ppm; 3.17 A): 3 out of 3 assignments used, quality = 0.79: HD3 PRO 43 + QE MET 42 OK 42 99 - 42 - 3.8/1466=11, 4.8/1467=5...(12) HA VAL 78 + QE MET 42 OK 41 100 - 41 - 3.2/8018=8, ~8847=4...(15) HA VAL 50 + QE MET 42 OK 38 98 - 39 - 3.2/8020=11, 3.0/7995=6...(13) Peak 8013 from cnoeabs.peaks (3.44, 2.29, 32.22 ppm; 5.54 A): 3 out of 6 assignments used, quality = 0.99: HA VAL 78 + HG2 MET 42 OK 86 97 - 89 - ~8847=23, 3.2/8029=19...(20) HA VAL 50 + HG2 MET 42 OK 77 100 - 77 - 3.2/8031=18, 8008/3.3=14...(19) HD3 PRO 43 + HG2 MET 42 OK 62 100 - 62 - 3.8/1434=19, 4.8/1451=19...(17) HA VAL 50 - HG2 MET 76 OK 13 67 - 19 - 3.2/8031=4, ~8164=2...(5) HD3 PRO 43 - HG2 MET 76 OK 11 66 - 17 - 3.8/1452=5, 4.8/1451=3...(4) HA VAL 78 - HG2 MET 76 poor 8 62 - 12 - 8171/3.9=2, ~8861=1...(4) Peak 8014 from cnoeabs.peaks (2.71, 1.91, 18.44 ppm; 4.60 A): 3 out of 4 assignments used, quality = 0.83: HG3 MET 82 + QE MET 42 OK 62 100 - 62 - 8922/5.4=16, 1.8/8015=12...(16) HE3 LYS 51 + QE MET 42 OK 34 99 - 34 - 3.7/8022=10, 3.7/8022=10...(6) HE2 LYS 51 + QE MET 42 OK 33 99 - 34 - 3.7/8022=10, 3.7/8022=10...(6) HB3 ASP 85 - QE MET 42 lone 3 100 - 2 - Peak 8015 from cnoeabs.peaks (2.47, 1.91, 18.44 ppm; 3.52 A): 4 out of 4 assignments used, quality = 0.85: HB VAL 53 + QE MET 42 OK 61 100 - 61 - 2.1/8019=21, 2.1/8020=17...(12) HG2 MET 82 + QE MET 42 OK 37 97 - 38 - 1.8/8014=10, 4.9/7997=6...(15) HB2 GLU 49 + QE MET 42 OK 29 99 - 29 - 4.2/7995=6, 3.0/8005=3...(10) HG3 GLN 71 + QE MET 42 OK 17 100 - 17 - 3.5/7996=2, 1784/8019=2...(4) Peak 8017 from cnoeabs.peaks (1.46, 1.91, 18.44 ppm; 2.96 A): 4 out of 7 assignments used, quality = 0.75: QB ALA 45 + QE MET 42 OK 46 100 - 46 - 8069=11, 8078/5.4=6...(12) HB3 ARG 16 + QE MET 42 OK 29 99 - 30 - 3.0/8019=3, 4.3/7995=3...(14) QB ALA 39 + QE MET 42 OK 26 83 - 31 - 2.1/8006=11, ~7935=4...(9) HG3 LYS 80 + QE MET 42 OK 10 98 - 10 - 8037/4.3=1, 3.0/1467=1 QB ALA 79 - QE MET 42 lone 6 98 - 6 - HG3 LYS 84 - QE MET 42 lone 4 63 - 6 - HG2 LYS 84 - QE MET 42 lone 4 63 - 6 - Peak 8018 from cnoeabs.peaks (1.27, 1.91, 18.44 ppm; 3.61 A): 5 out of 7 assignments used, quality = 0.85: QG2 VAL 78 + QE MET 42 OK 59 99 - 60 - 8848/3.3=12, 3.2/8008=10...(16) HG2 LYS 37 + QE MET 42 OK 26 100 - 26 - 8024/3.3=4, 5.0/7993=3...(9) HD3 LYS 51 + QE MET 42 OK 23 63 - 37 - 3.0/8022=8, 3.0/8022=8...(10) HD2 LYS 51 + QE MET 42 OK 22 60 - 37 - 3.0/8022=8, 3.0/8022=8...(10) QG2 THR 30 + QE MET 42 OK 17 99 - 18 - 4.0/7996=2, 7663=2...(6) QG2 THR 70 - QE MET 42 lone 6 96 - 6 - HG2 LYS 21 - QE MET 42 lone 2 73 - 3 - Peak 8019 from cnoeabs.peaks (1.16, 1.91, 18.44 ppm; 3.06 A): 4 out of 4 assignments used, quality = 0.73: QG2 VAL 53 + QE MET 42 OK 56 100 - 56 - 2.1/8020=14, 2.1/8015=11...(14) HB2 LEU 17 + QE MET 42 OK 21 98 - 21 - 3.1/8022=4, 4.0/7995=3...(6) HG3 ARG 16 + QE MET 42 OK 16 68 - 23 - 3.0/8017=6, 4.0/8005=2...(10) QG2 THR 55 + QE MET 42 OK 11 99 - 11 - 8293=1 Peak 8020 from cnoeabs.peaks (1.07, 1.91, 18.44 ppm; 3.05 A): 2 out of 3 assignments used, quality = 0.66: QG1 VAL 53 + QE MET 42 OK 42 78 - 54 - 2.1/8019=17, 2.1/8015=11...(13) QG2 VAL 50 + QE MET 42 OK 42 100 - 42 - 8157=10, 3.2/8008=7...(11) HB2 LEU 35 - QE MET 42 lone 10 98 - 10 - 8026/3.3=1, 8031/3.3=1...(4) Peak 8021 from cnoeabs.peaks (0.95, 1.91, 18.44 ppm; 3.28 A): 0 out of 4 assignments used, low quality = 0.44: QG1 VAL 81 - QE MET 42 OK 29 99 - 29 - 4.1/7997=5, 8901/8019=4...(10) QG2 VAL 81 - QE MET 42 OK 21 92 - 23 - 4.1/7997=5, 8905/8019=3...(6) QG1 VAL 69 - QE MET 42 lone 9 100 - 9 - QG2 VAL 69 - QE MET 42 lone 6 83 - 7 - Peak 8022 from cnoeabs.peaks (0.75, 1.91, 18.44 ppm; 3.11 A): 6 out of 6 assignments used, quality = 0.70: HG3 LYS 51 + QE MET 42 OK 27 97 - 28 - 3.7/8014=3, 3.0/8018=3...(10) HG2 LYS 51 + QE MET 42 OK 27 96 - 28 - 3.7/8014=3, 3.0/8018=3...(10) QD1 LEU 17 + QE MET 42 OK 18 90 - 20 - 3.1/8019=5, 4.5/7995=3...(5) QG2 ILE 38 + QE MET 42 OK 14 95 - 14 - 7885=3, 8858/8018=2 QD2 LEU 20 + QE MET 42 OK 12 96 - 12 - 2.1/7423=2, 7424=2 QD1 ILE 22 + QE MET 42 OK 11 99 - 11 - 3.2/1467=1, 4.2/541=1 Peak 8023 from cnoeabs.peaks (1.45, 2.86, 32.22 ppm; 5.20 A): 3 out of 8 assignments used, quality = 0.99: QB ALA 45 + HG3 MET 42 OK 79 92 - 86 - 8065=29, 8078/3.7=29...(17) QB ALA 39 + HG3 MET 42 OK 77 99 - 79 - 2.1/7935=27, ~8006=15...(13) HB3 ARG 16 + HG3 MET 42 OK 73 99 - 73 - ~8040=12, ~8036=11...(20) HG3 LYS 80 - HG3 MET 42 OK 39 100 - 38 - 8037/3.0=6, 8034/1.8=4...(14) HG2 LYS 84 - HG3 MET 42 OK 19 90 - 20 - 8037/3.0=3, ~8037=2...(10) HG3 LYS 84 - HG3 MET 42 OK 19 90 - 20 - 8037/3.0=3, ~8037=2...(10) HG LEU 35 - HG3 MET 42 OK 14 60 - 24 - 3.0/8026=6, ~8031=5...(6) QB ALA 79 - HG3 MET 42 OK 12 81 - 15 - 8872/8847=3, 8017/3.3=2...(6) Peak 8024 from cnoeabs.peaks (1.28, 2.86, 32.22 ppm; 4.12 A): 5 out of 6 assignments used, quality = 0.95: QG2 VAL 78 + HG3 MET 42 OK 78 100 - 78 - 8848=27, 2.1/8847=25...(18) HG2 LYS 37 + HG3 MET 42 OK 37 100 - 37 - 8033/1.8=5, 8018/3.3=5...(14) HD3 LYS 51 + HG3 MET 42 OK 31 81 - 39 - 3.0/8028=7, 3.0/8028=7...(11) HD2 LYS 51 + HG3 MET 42 OK 30 78 - 39 - 3.0/8028=7, 3.0/8028=7...(11) QG2 THR 30 + HG3 MET 42 OK 20 100 - 20 - 8018/3.3=4, 8033/1.8=3...(8) QG2 THR 70 - HG3 MET 42 lone 5 85 - 6 - 8018/3.3=1 Peak 8025 from cnoeabs.peaks (1.15, 2.86, 32.22 ppm; 6.17 A): 2 out of 4 assignments used, quality = 0.95: QG2 VAL 53 + HG3 MET 42 OK 85 99 - 86 - 8019/3.3=26, ~8007=20...(17) HG3 ARG 16 + HG3 MET 42 OK 67 85 - 79 - ~8040=18, ~8036=17...(16) HB2 LEU 17 - HG3 MET 42 OK 34 90 - 38 - 8019/3.3=10, ~7332=8...(6) QG2 THR 55 - HG3 MET 42 OK 19 100 - 19 - 8019/3.3=5, 8032/1.8=4...(5) Peak 8026 from cnoeabs.peaks (1.07, 2.86, 32.22 ppm; 5.50 A): 3 out of 4 assignments used, quality = 0.90: QG2 VAL 50 + HG3 MET 42 OK 69 100 - 70 - 8020/3.3=22, 8031/1.8=19...(11) QG1 VAL 53 + HG3 MET 42 OK 55 68 - 81 - 8020/3.3=22, ~8019=19...(16) HB2 LEU 35 + HG3 MET 42 OK 29 100 - 29 - 8031/1.8=8, 8038/3.0=6...(6) QD2 LEU 29 - HG3 MET 42 poor 7 63 - 12 - 8031/1.8=3, 8043/3.0=2...(4) Peak 8027 from cnoeabs.peaks (0.90, 2.86, 32.22 ppm; 4.04 A): 4 out of 5 assignments used, quality = 0.94: QG1 VAL 78 + HG3 MET 42 OK 82 100 - 82 - 8847=33, 8853/3.7=21...(14) QD1 LEU 41 + HG3 MET 42 OK 52 99 - 53 - 2.1/7981=12, 8029/1.8=10...(14) QD1 ILE 33 + HG3 MET 42 OK 21 100 - 20 - 8029/1.8=4, 8044/3.0=2...(7) QD1 LEU 62 + HG3 MET 42 OK 20 92 - 21 - 8029/1.8=3, 6557/4.9=2...(7) QD1 ILE 19 - HG3 MET 42 poor 10 93 - 10 - 8029/1.8=2, 7407/8848=1 Peak 8028 from cnoeabs.peaks (0.78, 2.86, 32.22 ppm; 4.97 A): 6 out of 6 assignments used, quality = 0.86: HG2 LYS 51 + HG3 MET 42 OK 45 97 - 47 - 8030/1.8=8, ~8022=8...(12) HG3 LYS 51 + HG3 MET 42 OK 45 96 - 47 - 8030/1.8=8, ~8022=8...(12) QG2 ILE 38 + HG3 MET 42 OK 24 97 - 25 - 8858/8848=5, 7885/3.3=5...(5) QD1 ILE 22 + HG3 MET 42 OK 20 89 - 23 - 8030/1.8=4, 3.2/1460=3...(9) QD2 LEU 20 + HG3 MET 42 OK 15 97 - 16 - ~7423=3, 8030/1.8=3...(4) QG2 VAL 67 + HG3 MET 42 OK 10 73 - 14 - 2.1/8573=2, 2.1/1464=2...(5) Peak 8029 from cnoeabs.peaks (0.91, 2.29, 32.22 ppm; 3.73 A): 5 out of 10 assignments used, quality = 0.90: QG1 VAL 78 + HG2 MET 42 OK 72 100 - 72 - 8847/1.8=22, 8853/3.7=17...(15) QD1 LEU 41 + HG2 MET 42 OK 42 97 - 43 - 8027/1.8=9, ~7981=8...(13) QD1 ILE 33 + HG2 MET 42 OK 17 100 - 17 - 8027/1.8=4, 8044/3.0=2...(5) QD1 LEU 62 + HG2 MET 42 OK 14 85 - 16 - 8027/1.8=4, 6557/4.9=2...(4) QD1 LEU 62 + HG2 MET 76 OK 11 51 - 22 - ~8478=3, 2033/3.0=2...(6) QD1 ILE 19 - HG2 MET 42 lone 7 87 - 8 - 8027/1.8=2 QD1 LEU 41 - HG2 MET 76 poor 7 63 - 11 - 7976/1.8=1, 7975/3.0=1 QG1 VAL 78 - HG2 MET 76 lone 5 68 - 7 - 8861/3.0=2 QD1 ILE 19 - HG2 MET 76 lone 3 52 - 5 - QD1 ILE 33 - HG2 MET 76 lone 2 68 - 2 - Peak 8030 from cnoeabs.peaks (0.77, 2.29, 32.22 ppm; 5.14 A): 9 out of 10 assignments used, quality = 0.95: HG2 LYS 51 + HG2 MET 42 OK 53 100 - 53 - 8028/1.8=12, 8022/3.3=10...(12) HG3 LYS 51 + HG2 MET 42 OK 53 100 - 53 - 8028/1.8=11, 8022/3.3=10...(12) QD1 ILE 22 + HG2 MET 42 OK 25 98 - 26 - 8028/1.8=5, 8022/3.3=4...(8) QG2 ILE 38 + HG2 MET 42 OK 24 100 - 24 - 8028/1.8=6, 7885/3.3=5...(4) HG2 LYS 51 + HG2 MET 76 OK 21 67 - 31 - 3.0/2544=4, ~2545=3...(15) HG3 LYS 51 + HG2 MET 76 OK 21 67 - 31 - 3.0/2544=4, ~2545=3...(15) QD2 LEU 20 + HG2 MET 42 OK 19 100 - 19 - 8022/3.3=4, 8028/1.8=4...(4) QG2 ILE 38 + HG2 MET 76 OK 11 68 - 16 - 6183/4.9=2, 7887/8035=2 QD2 LEU 20 + HG2 MET 76 OK 11 67 - 16 - 4.7/7065=4, 419/4.9=3 QD1 ILE 22 - HG2 MET 76 poor 10 64 - 15 - 578/3.0=3, ~570=2...(5) Peak 8031 from cnoeabs.peaks (1.05, 2.29, 32.22 ppm; 5.57 A): 4 out of 6 assignments used, quality = 0.81: QG2 VAL 50 + HG2 MET 42 OK 66 96 - 69 - 8020/3.3=18, 8026/1.8=17...(13) HB2 LEU 35 + HG2 MET 42 OK 27 99 - 27 - 8026/1.8=7, 8038/3.0=5...(7) QG2 VAL 50 + HG2 MET 76 OK 15 61 - 24 - 8154/3.9=7, 8158/3.4=3...(7) QD2 LEU 29 + HG2 MET 42 OK 11 89 - 12 - 7622/3.7=2, 8043/3.0=2 QD2 LEU 29 - HG2 MET 76 lone 5 54 - 8 - 7628/1.8=2, 7626/3.9=1 HB2 LEU 35 - HG2 MET 76 lone 3 66 - 5 - ~7786=1 Peak 8032 from cnoeabs.peaks (1.15, 2.29, 32.22 ppm; 5.75 A): 3 out of 8 assignments used, quality = 0.96: QG2 VAL 53 + HG2 MET 42 OK 82 99 - 83 - 8019/3.3=26, ~8007=18...(19) HG3 ARG 16 + HG2 MET 42 OK 63 85 - 75 - ~8040=16, ~8036=15...(15) HB2 LEU 17 + HG2 MET 42 OK 35 90 - 38 - 8019/3.3=10, 3.1/7332=9...(8) QG2 THR 55 - HG2 MET 42 OK 18 100 - 18 - 8019/3.3=5, 8025/1.8=3...(6) HG3 ARG 16 - HG2 MET 76 poor 7 51 - 13 - 224/4.9=3, ~7302=2, 3.0/8034=1 QG2 VAL 53 - HG2 MET 76 lone 6 65 - 10 - 8245/7079=1 HB2 LEU 17 - HG2 MET 76 lone 5 55 - 8 - 3.1/7332=3 QG2 THR 55 - HG2 MET 76 lone 4 68 - 7 - 8290/1.8=2 Peak 8033 from cnoeabs.peaks (1.28, 2.29, 32.22 ppm; 4.05 A): 5 out of 12 assignments used, quality = 0.92: QG2 VAL 78 + HG2 MET 42 OK 73 100 - 73 - 8848/1.8=21, ~8847=17...(14) HD3 LYS 51 + HG2 MET 42 OK 31 89 - 35 - 8024/1.8=6, ~8028=5...(12) HD2 LYS 51 + HG2 MET 42 OK 31 87 - 35 - 8024/1.8=5, ~8028=5...(12) HG2 LYS 37 + HG2 MET 42 OK 30 99 - 30 - 8024/1.8=7, 8018/3.3=5...(10) QG2 THR 30 + HG2 MET 42 OK 17 100 - 17 - 8024/1.8=4, 8018/3.3=3...(5) HD3 LYS 51 - HG2 MET 76 poor 8 54 - 14 - 3.9/2544=2, 3.0/8030=2 HD2 LYS 51 - HG2 MET 76 poor 7 52 - 14 - 3.9/2544=2, 3.0/8030=2 QG2 VAL 78 - HG2 MET 76 lone 6 66 - 8 - 8843/7079=1, 2.1/8029=1 QG2 THR 30 - HG2 MET 76 lone 5 67 - 7 - ~2530=2, ~2539=1 QG2 THR 70 - HG2 MET 42 lone 4 76 - 5 - 8018/3.3=1, 8024/1.8=1 HG2 LYS 37 - HG2 MET 76 lone 3 65 - 5 - QG2 THR 70 - HG2 MET 76 lone 1 44 - 2 - Peak 8034 from cnoeabs.peaks (1.45, 2.29, 32.22 ppm; 4.71 A): 3 out of 16 assignments used, quality = 0.98: QB ALA 45 + HG2 MET 42 OK 76 92 - 83 - 8078/3.7=24, 8065/1.8=21...(17) QB ALA 39 + HG2 MET 42 OK 73 99 - 74 - ~7935=17, ~8006=12...(15) HB3 ARG 16 + HG2 MET 42 OK 66 99 - 67 - 8017/3.3=9, ~8040=9...(18) HG3 LYS 80 - HG2 MET 42 OK 34 100 - 34 - 8037/3.0=5, 8023/1.8=4...(13) HG3 LYS 80 - HG2 MET 76 OK 23 67 - 34 - 2670/3.9=5, 3.8/2524=4...(17) HG2 LYS 84 - HG2 MET 42 OK 16 90 - 18 - 8037/3.0=3, 8023/1.8=2...(8) HG3 LYS 84 - HG2 MET 42 OK 16 90 - 18 - 8037/3.0=3, 8023/1.8=2...(8) HG LEU 35 - HG2 MET 42 OK 12 60 - 19 - 3.0/8031=5, ~8026=4...(6) QB ALA 79 - HG2 MET 42 OK 12 81 - 14 - 8017/3.3=2, 8037/3.0=2...(6) QB ALA 79 - HG2 MET 76 OK 11 48 - 22 - 2618/3.9=8, 4.5/2524=4...(6) HB3 ARG 16 - HG2 MET 76 poor 10 66 - 15 - 206/4.9=5, 2628/3.9=2...(4) QB ALA 45 - HG2 MET 76 poor 9 57 - 15 - 8071/3.0=3, ~8075=2...(5) QB ALA 39 - HG2 MET 76 poor 9 65 - 13 - 7925/4.9=3, ~7931=2...(4) HG3 LYS 84 - HG2 MET 76 lone 4 55 - 6 - HG2 LYS 84 - HG2 MET 76 lone 4 55 - 6 - HG LEU 35 - HG2 MET 76 lone 1 34 - 4 - Peak 8035 from cnoeabs.peaks (2.78, 2.29, 32.22 ppm; 3.93 A): 0 out of 4 assignments used, low quality = 0.00: HE3 LYS 21 - HG2 MET 76 poor 5 42 - 11 - 524/3.4=1, 527/3.0=1 HB2 PHE 74 - HG2 MET 42 lone 3 73 - 4 - ~7993=1 HE3 LYS 21 - HG2 MET 42 lone 2 73 - 3 - HB2 PHE 74 - HG2 MET 76 lone 2 42 - 4 - Peak 8036 from cnoeabs.peaks (2.95, 1.71, 34.74 ppm; 4.87 A): 4 out of 5 assignments used, quality = 0.82: HD2 ARG 16 + HB2 MET 42 OK 69 100 - 69 - 8040/1.8=24, 2.9/7311=13...(15) HB2 ASN 34 + HB2 MET 42 OK 23 65 - 35 - 3.5/1437=11, ~1444=6...(7) HE3 LYS 84 + HB2 MET 42 OK 14 78 - 18 - 8040/1.8=4, ~8040=3...(4) HE2 LYS 84 + HB2 MET 42 OK 13 71 - 17 - 8040/1.8=3, ~8040=3...(4) HE2 LYS 26 - HB2 MET 42 lone 3 57 - 5 - Peak 8037 from cnoeabs.peaks (1.45, 1.71, 34.74 ppm; 3.96 A): 4 out of 7 assignments used, quality = 0.95: QB ALA 45 + HB2 MET 42 OK 72 97 - 75 - 8071=24, 8078/3.0=20...(15) HB3 ARG 16 + HB2 MET 42 OK 52 100 - 52 - 3.5/8036=11, ~8040=8...(14) QB ALA 39 + HB2 MET 42 OK 49 96 - 52 - ~7935=9, 2.1/7931=9...(12) HG3 LYS 80 + HB2 MET 42 OK 32 100 - 32 - 8041/1.8=4, 2676=3...(15) HG2 LYS 84 - HB2 MET 42 OK 15 83 - 18 - 3.6/8036=2, 3.6/8036=2...(8) HG3 LYS 84 - HB2 MET 42 OK 15 83 - 18 - 3.6/8036=2, 3.6/8036=2...(8) QB ALA 79 - HB2 MET 42 OK 10 89 - 12 - 3.6/7128=2, 8041/1.8=1 Peak 8038 from cnoeabs.peaks (1.07, 1.71, 34.74 ppm; 5.71 A): 3 out of 3 assignments used, quality = 0.89: QG2 VAL 50 + HB2 MET 42 OK 69 100 - 70 - 8020/4.3=20, 8043/1.8=16...(12) QG1 VAL 53 + HB2 MET 42 OK 49 78 - 63 - 8020/4.3=20, 8026/3.0=13...(12) HB2 LEU 35 + HB2 MET 42 OK 27 98 - 27 - 8026/3.0=7, 8031/3.0=7...(5) Peak 8039 from cnoeabs.peaks (0.91, 1.71, 34.74 ppm; 5.32 A): 2 out of 6 assignments used, quality = 0.96: QG1 VAL 78 + HB2 MET 42 OK 90 99 - 90 - 8853/3.0=39, 8847/3.0=30...(15) QD1 LEU 41 + HB2 MET 42 OK 59 89 - 67 - ~7981=13, 8027/3.0=12...(18) QD1 ILE 33 - HB2 MET 42 OK 26 99 - 26 - 8027/3.0=5, 8029/3.0=4...(8) QG2 VAL 81 - HB2 MET 42 OK 19 68 - 28 - 4.0/7145=4, ~9010=4...(12) QD1 LEU 62 - HB2 MET 42 OK 18 68 - 27 - 6557/3.8=5, 8027/3.0=4...(7) QD1 ILE 19 - HB2 MET 42 OK 10 71 - 15 - 8027/3.0=2, 8029/3.0=2...(5) Peak 8040 from cnoeabs.peaks (2.95, 2.27, 34.74 ppm; 5.03 A): 4 out of 6 assignments used, quality = 0.79: HD2 ARG 16 + HB3 MET 42 OK 71 98 - 73 - 8036/1.8=24, 2.9/7991=12...(16) HE3 LYS 84 + HB3 MET 42 OK 12 68 - 17 - 8036/1.8=5, ~8036=3...(4) HD2 ARG 16 + HG2 GLU 56 OK 10 73 - 14 - 7288/3.0=2, 8957/8314=2...(4) HE2 LYS 84 + HB3 MET 42 OK 10 60 - 17 - 8036/1.8=4, ~8036=4...(4) HE3 LYS 84 - HG2 GLU 56 poor 5 46 - 11 - ~8316=2, 3.0/8317=1, 3.0/8317=1 HE2 LYS 84 - HG2 GLU 56 poor 5 40 - 11 - ~8316=2, 3.0/8317=1, 3.0/8317=1 Peak 8041 from cnoeabs.peaks (1.46, 2.27, 34.74 ppm; 3.73 A): 5 out of 14 assignments used, quality = 0.94: QB ALA 45 + HB3 MET 42 OK 71 100 - 71 - 8078/3.0=18, 8071/1.8=17...(15) HB3 ARG 16 + HB3 MET 42 OK 48 99 - 49 - 3.5/8040=10, 8037/1.8=7...(14) QB ALA 39 + HB3 MET 42 OK 40 83 - 48 - ~7935=8, 2.1/8002=7...(11) HG3 LYS 80 + HB3 MET 42 OK 24 98 - 24 - 8037/1.8=4, 8009/3.8=2...(11) HG3 LYS 80 + HG2 GLU 56 OK 18 73 - 24 - ~8326=2, ~8316=2...(8) QB ALA 45 - HG2 GLU 56 poor 10 77 - 13 - 8067=2, 8078/1445=1, 8069/3.0=1 HG3 LYS 84 - HB3 MET 42 poor 10 63 - 15 - 8037/1.8=2, 3.6/8040=2...(4) HG2 LYS 84 - HB3 MET 42 poor 10 63 - 15 - 8037/1.8=2, 3.6/8040=2...(4) QB ALA 79 - HB3 MET 42 lone 8 98 - 9 - 8037/1.8=1, 8017/4.3=1 HB3 ARG 16 - HG2 GLU 56 lone 7 76 - 9 - 3.5/8040=2 QB ALA 39 - HG2 GLU 56 lone 5 57 - 8 - 4.5/1858=1 HG3 LYS 84 - HG2 GLU 56 lone 4 42 - 9 - HG2 LYS 84 - HG2 GLU 56 lone 4 42 - 9 - QB ALA 79 - HG2 GLU 56 lone 2 73 - 3 - Peak 8042 from cnoeabs.peaks (1.26, 2.27, 34.74 ppm; 5.48 A): 5 out of 10 assignments used, quality = 0.95: QG2 VAL 78 + HB3 MET 42 OK 84 93 - 90 - ~8853=29, 8848/3.0=23...(17) HG2 LYS 37 + HB3 MET 42 OK 43 96 - 45 - 7849/3.8=10, 1224/3.0=8...(13) QG2 THR 30 + HB3 MET 42 OK 20 92 - 22 - 8018/4.3=4, 8024/3.0=4...(6) QG2 VAL 78 + HG2 GLU 56 OK 15 67 - 22 - 2.1/8044=2, 8856/3.0=2...(9) HG2 LYS 37 + HG2 GLU 56 OK 12 70 - 18 - ~8316=3, 5.0/7991=2...(7) QG2 THR 70 - HB3 MET 42 lone 8 100 - 8 - 8018/4.3=2, 8024/3.0=1 QG2 THR 30 - HG2 GLU 56 poor 7 66 - 11 - 924/5.1=2, 4.3/1857=2 QG2 THR 70 - HG2 GLU 56 lone 4 77 - 6 - HG2 LYS 21 - HB3 MET 42 lone 4 90 - 4 - HG2 LYS 21 - HG2 GLU 56 lone 2 64 - 3 - Peak 8043 from cnoeabs.peaks (1.06, 2.27, 34.74 ppm; 5.16 A): 5 out of 8 assignments used, quality = 0.89: QG2 VAL 50 + HB3 MET 42 OK 66 100 - 66 - 8020/4.3=18, 8038/1.8=16...(11) QG1 VAL 53 + HB3 MET 42 OK 35 60 - 58 - 8020/4.3=18, 8038/1.8=11...(12) HB2 LEU 35 + HB3 MET 42 OK 25 100 - 25 - 8031/3.0=6, 8038/1.8=6...(4) QG1 VAL 53 + HG2 GLU 56 OK 24 40 - 62 - ~8315=13, ~1774=11...(14) QD2 LEU 29 + HG2 GLU 56 OK 12 48 - 25 - 7645/3.0=5, ~1867=3...(12) QG2 VAL 50 - HG2 GLU 56 poor 9 77 - 12 - 8157/3.0=2, 3.9/6631=2 QD2 LEU 29 - HB3 MET 42 poor 9 71 - 12 - 8031/3.0=3, 7622/3.0=2...(4) HB2 LEU 35 - HG2 GLU 56 lone 4 77 - 5 - Peak 8044 from cnoeabs.peaks (0.91, 2.27, 34.74 ppm; 4.25 A): 3 out of 12 assignments used, quality = 0.91: QG1 VAL 78 + HB3 MET 42 OK 79 100 - 79 - 8853/3.0=26, 8847/3.0=22...(14) QD1 LEU 41 + HB3 MET 42 OK 49 95 - 52 - 8027/3.0=9, 8029/3.0=8...(16) QD1 ILE 33 + HB3 MET 42 OK 20 100 - 20 - 8027/3.0=4, 8029/3.0=3...(6) QG2 VAL 81 - HG2 GLU 56 OK 20 38 - 54 - ~8320=10, 8320/1.8=8...(20) QD1 LEU 62 - HB3 MET 42 OK 17 78 - 21 - 8027/3.0=3, 6557/3.8=3...(6) QD1 LEU 41 - HG2 GLU 56 OK 12 69 - 18 - 1426/1.8=2, 7985/3.0=2...(8) QG1 VAL 78 - HG2 GLU 56 OK 11 77 - 14 - 8853/1445=2, 2.1/8042=2...(5) QG2 VAL 81 - HB3 MET 42 OK 10 57 - 18 - 2.1/9010=3, 8039/1.8=2...(7) QD1 ILE 19 - HB3 MET 42 poor 8 81 - 10 - 8027/3.0=2, 8029/3.0=1...(4) QD1 LEU 62 - HG2 GLU 56 lone 5 54 - 9 - ~7820=1, 2036/5.1=1...(4) QD1 ILE 33 - HG2 GLU 56 lone 5 77 - 6 - QD1 ILE 19 - HG2 GLU 56 lone 2 56 - 3 - Peak 8046 from cnoeabs.peaks (7.00, 3.49, 49.61 ppm; 4.53 A): 2 out of 2 assignments used, quality = 0.95: H MET 42 + HD2 PRO 43 OK 93 100 - 93 - 4.8=82, 8011/1.8=24...(9) HD22 ASN 34 + HD2 PRO 43 OK 35 100 - 34 - 8047/1.8=10, 1430/3.8=8...(7) Peak 8047 from cnoeabs.peaks (7.00, 3.43, 49.61 ppm; 4.91 A): 1 out of 2 assignments used, quality = 1.00: H MET 42 + HD3 PRO 43 OK 100 100 - 100 - 4.8=100 HD22 ASN 34 - HD3 PRO 43 OK 41 100 - 41 - 8046/1.8=12, 1430/3.8=10...(8) Peak 8049 from cnoeabs.peaks (7.42, 4.17, 64.29 ppm; 4.78 A): 2 out of 2 assignments used, quality = 0.62: H ALA 45 + HA PRO 43 OK 50 93 - 53 - 6574/3.6=26, 2.9/8050=15...(5) H CYS 54 + HA PRO 43 OK 25 100 - 25 - 6574/3.6=8, 6694/3.6=5...(7) Peak 8050 from cnoeabs.peaks (1.46, 4.17, 64.29 ppm; 5.07 A): 3 out of 6 assignments used, quality = 0.79: QB ALA 45 + HA PRO 43 OK 63 100 - 63 - 8078/4.8=24, 2.9/8049=24...(7) HG3 LYS 80 + HA PRO 43 OK 31 96 - 32 - 8056/3.6=5, 3.0/1496=4...(14) QB ALA 79 + HA PRO 43 OK 20 99 - 20 - 8056/3.6=6, ~8865=3...(7) HB3 ARG 16 - HA PRO 43 lone 9 98 - 9 - 8056/3.6=3, 6580/8049=2 QB ALA 39 - HA PRO 43 lone 7 76 - 9 - 8056/3.6=1, ~7932=1, 7938/2.3=1 HG LEU 17 - HA PRO 43 lone 2 60 - 3 - Peak 8051 from cnoeabs.peaks (4.24, 3.49, 49.61 ppm; 4.63 A): 3 out of 5 assignments used, quality = 0.79: HA LEU 41 + HD2 PRO 43 OK 65 99 - 65 - 7983/1.8=36, 3.6/8012=33...(9) HA MET 59 + HD2 PRO 43 OK 35 73 - 48 - 3.0/1505=9, 1897/3.0=5...(20) HA GLN 83 + HD2 PRO 43 OK 10 96 - 11 - 6552/4.8=4, 8052/1.8=2...(4) HA SER 86 - HD2 PRO 43 lone 2 60 - 3 - 8052/1.8=1 HA ALA 15 - HD2 PRO 43 lone 2 68 - 2 - Peak 8052 from cnoeabs.peaks (4.22, 3.43, 49.61 ppm; 4.71 A): 2 out of 5 assignments used, quality = 0.74: HA LEU 41 + HD3 PRO 43 OK 63 99 - 63 - 7983=28, 8051/1.8=20...(11) HA ALA 77 + HD3 PRO 43 OK 31 81 - 38 - 3.6/7094=7, 2.1/8816=7...(15) HB THR 55 - HD3 PRO 43 poor 9 57 - 15 - ~8292=4, ~8297=3...(4) HA GLN 83 - HD3 PRO 43 poor 8 68 - 12 - 6552/4.8=4, 8051/1.8=3...(4) HA SER 86 - HD3 PRO 43 lone 3 92 - 4 - Peak 8054 from cnoeabs.peaks (1.91, 4.01, 45.19 ppm; 5.66 A): 5 out of 26 assignments used, quality = 0.97: HB2 PRO 43 + HA3 GLY 44 OK 65 100 - 66 - ~6565=27, ~1499=27...(9) QE MET 82 + HA3 GLY 44 OK 50 97 - 51 - 8925/3.6=24, 8914/4.9=19...(5) HB ILE 33 + HA2 GLY 32 OK 47 89 - 53 - 1004/3.5=26, ~993=7...(10) QE MET 42 + HA3 GLY 44 OK 41 100 - 41 - 7994/3.6=16, 8017/4.9=15...(7) HB3 PRO 11 + HA2 GLY 32 OK 37 69 - 54 - 7250/3.0=13, 6394/3.5=8...(15) HB2 ARG 25 - HA3 GLY 44 OK 30 99 - 30 - 638/4.7=6, 6566/3.0=4...(11) HB2 MET 59 - HA3 GLY 44 OK 29 97 - 30 - ~1923=6, 6566/3.0=5...(10) HB3 PRO 11 - HA3 GLY 44 OK 19 78 - 24 - ~6569=3, 6566/3.0=2...(10) HB ILE 33 - HA3 GLY 44 OK 15 97 - 15 - 4.0/991=2, 6566/3.0=2...(6) HB2 GLU 56 - HA3 GLY 44 OK 14 99 - 14 - 1493/4.7=2, 8057/3.6=2...(6) HB VAL 81 - HA3 GLY 44 OK 12 83 - 15 - 8069/4.9=3, 8057/3.6=3...(6) HB VAL 67 - HA2 GLY 32 OK 11 86 - 12 - 9031/3.5=6, 998/4.9=2 QE MET 59 - HA3 GLY 44 poor 9 76 - 12 - 6566/3.0=2, 1493/4.7=2...(5) QE MET 42 - HA2 GLY 32 lone 9 94 - 9 - 6394/3.5=2, 998/4.9=2 HB VAL 67 - HA3 GLY 44 lone 9 95 - 9 - ~9038=2 HB2 ARG 25 - HA2 GLY 32 lone 8 92 - 9 - HB2 PRO 43 - HA2 GLY 32 lone 8 94 - 8 - 4.1/1536=3 QE MET 82 - HA2 GLY 32 lone 8 90 - 9 - 998/4.9=1, 6394/3.5=1 HB3 ARG 36 - HA3 GLY 44 lone 7 96 - 7 - HB2 MET 59 - HA2 GLY 32 lone 6 89 - 7 - 998/4.9=1, 6394/3.5=1 HB2 GLU 56 - HA2 GLY 32 lone 6 91 - 7 - 4.4/8343=1 HB3 ARG 36 - HA2 GLY 32 lone 4 87 - 5 - HB VAL 81 - HA2 GLY 32 lone 4 74 - 5 - HB VAL 69 - HA3 GLY 44 lone 3 60 - 6 - QE MET 59 - HA2 GLY 32 lone 2 67 - 3 - HB VAL 69 - HA2 GLY 32 lone 2 52 - 4 - 8884/3.5=1 Peak 8055 from cnoeabs.peaks (1.93, 3.64, 45.19 ppm; 5.59 A): 5 out of 16 assignments used, quality = 0.91: HB2 PRO 43 + HA2 GLY 44 OK 55 87 - 64 - ~6565=27, ~1499=27...(9) QE MET 82 + HA2 GLY 44 OK 48 100 - 48 - 8925/3.6=25, 8914/4.9=19...(5) QE MET 42 + HA2 GLY 44 OK 30 85 - 36 - 7994/3.6=13, 8017/4.9=13...(7) HB2 ARG 25 + HA2 GLY 44 OK 30 99 - 30 - 638/4.7=6, 6566/3.0=3...(11) HB2 MET 59 + HA2 GLY 44 OK 19 68 - 28 - ~1923=6, ~1902=5...(9) HG3 PRO 11 - HA2 GLY 44 OK 18 83 - 22 - 6569/3.0=3, ~6573=2...(12) HB3 LYS 80 - HA2 GLY 44 OK 18 90 - 20 - ~8056=4, 6569/3.0=3...(8) HG3 PRO 43 - HA2 GLY 44 OK 15 65 - 24 - ~6567=6, ~6568=6...(5) HB VAL 81 - HA2 GLY 44 OK 12 100 - 12 - 8057/3.6=3, 8069/4.9=2...(4) QE MET 59 - HA2 GLY 44 OK 12 99 - 12 - 6569/3.0=3, ~1931=1...(4) HB2 GLU 56 - HA2 GLY 44 OK 11 99 - 11 - 8057/3.6=2, 6566/3.0=2...(5) HB ILE 33 - HA2 GLY 44 poor 9 68 - 12 - 6566/3.0=1, 3.0/1534=1...(4) HB2 ARG 65 - HA2 GLY 44 lone 7 76 - 10 - 6569/3.0=2, 1496/4.7=2...(4) HB3 ARG 36 - HA2 GLY 44 lone 6 100 - 6 - HB VAL 69 - HA2 GLY 44 lone 6 93 - 6 - HB VAL 67 - HA2 GLY 44 lone 5 63 - 8 - ~9038=2 Peak 8060 from cnoeabs.peaks (2.48, 4.49, 51.68 ppm; 4.88 A): 3 out of 4 assignments used, quality = 0.96: HB2 GLU 49 + HA ALA 45 OK 80 100 - 80 - 8138/3.6=33, 8132=32...(11) HG2 MET 82 + HA ALA 45 OK 62 100 - 62 - 3.4/8924=31, ~8914=13...(8) HB VAL 53 + HA ALA 45 OK 52 92 - 56 - ~8072=15, 8066/2.1=12...(10) HG3 GLN 71 - HA ALA 45 OK 12 96 - 12 - 8066/2.1=4, 8086/3.6=2...(4) Peak 8062 from cnoeabs.peaks (3.68, 1.46, 21.43 ppm; 4.74 A): 2 out of 3 assignments used, quality = 0.63: HD3 ARG 16 + QB ALA 45 OK 56 97 - 58 - 1.8/8064=21, 3.0/8068=12...(14) HA ALA 39 + QB ALA 45 OK 17 81 - 21 - 7935/8065=4, 8006/8017=3...(8) HA2 GLY 58 - QB ALA 45 lone 6 83 - 7 - 8618/8073=1 Peak 8063 from cnoeabs.peaks (3.43, 1.46, 21.43 ppm; 5.18 A): 3 out of 3 assignments used, quality = 0.92: HD3 PRO 43 + QB ALA 45 OK 71 100 - 72 - 3.8/8078=31, 4.8/8071=16...(15) HA VAL 50 + QB ALA 45 OK 57 99 - 58 - 3.2/8072=23, 3.0/8080=17...(13) HA VAL 78 + QB ALA 45 OK 38 100 - 38 - 3.0/8832=4, 1475/8078=4...(17) Peak 8064 from cnoeabs.peaks (2.96, 1.46, 21.43 ppm; 4.95 A): 3 out of 6 assignments used, quality = 0.75: HD2 ARG 16 + QB ALA 45 OK 67 100 - 67 - 1.8/8062=30, 3.0/8068=13...(15) HE2 LYS 26 + QB ALA 45 OK 14 73 - 19 - 5.0/8071=4, 5.9/1545=4...(8) HE3 LYS 26 + QB ALA 45 OK 12 63 - 18 - 5.0/8071=4, 5.9/1545=4...(8) HE3 LYS 84 - QB ALA 45 poor 9 90 - 10 - 4.8/8070=2, 248/8062=2 HE2 LYS 84 - QB ALA 45 lone 8 85 - 10 - 4.8/8070=2, 248/8062=1 HB2 ASN 34 - QB ALA 45 lone 5 81 - 6 - 3.0/8078=1, 8036/8071=1 Peak 8065 from cnoeabs.peaks (2.87, 1.46, 21.43 ppm; 5.10 A): 3 out of 6 assignments used, quality = 0.85: HG3 MET 42 + QB ALA 45 OK 81 97 - 84 - 3.7/8078=30, 3.0/8071=21...(17) HB3 ASP 73 + QB ALA 45 OK 12 87 - 14 - 4.0/8079=7, 2448/8079=1 HE2 LYS 80 + QB ALA 45 OK 12 57 - 21 - 3.0/8071=6, 3.0/2685=3...(9) HB3 HIS 68 - QB ALA 45 lone 7 93 - 8 - 1435/8078=1 HB2 HIS 68 - QB ALA 45 lone 7 92 - 8 - 1435/8078=1 HE3 LYS 37 - QB ALA 45 lone 2 63 - 4 - Peak 8066 from cnoeabs.peaks (2.48, 1.46, 21.43 ppm; 3.88 A): 4 out of 4 assignments used, quality = 0.93: HB2 GLU 49 + QB ALA 45 OK 72 100 - 72 - 8138/3.6=22, 1.8/8070=18...(13) HG2 MET 82 + QB ALA 45 OK 47 100 - 47 - 3.4/8914=15, ~8924=12...(11) HB VAL 53 + QB ALA 45 OK 47 92 - 51 - 2.1/8072=17, 1781/2.9=6...(12) HG3 GLN 71 + QB ALA 45 OK 14 96 - 14 - 8086/3.6=2, 8060/2.1=1...(4) Peak 8067 from cnoeabs.peaks (2.28, 1.46, 21.43 ppm; 3.48 A): 3 out of 6 assignments used, quality = 0.91: HB3 MET 42 + QB ALA 45 OK 62 100 - 62 - 3.0/8078=15, 1.8/8071=14...(15) HG2 MET 42 + QB ALA 45 OK 57 96 - 59 - 3.7/8078=14, 3.0/8071=11...(16) HG3 GLU 49 + QB ALA 45 OK 47 99 - 48 - 3.0/8070=11, 3.0/8066=9...(9) HG2 GLU 56 - QB ALA 45 poor 8 76 - 11 - 8041=2 HG2 GLU 64 - QB ALA 45 lone 7 100 - 7 - ~8997=1, ~8996=1...(4) HB2 PRO 11 - QB ALA 45 poor 7 63 - 11 - 2.3/8070=3, 8085/3.6=2 Peak 8068 from cnoeabs.peaks (2.16, 1.46, 21.43 ppm; 4.77 A): 4 out of 5 assignments used, quality = 0.68: HG2 ARG 16 + QB ALA 45 OK 39 68 - 58 - 3.0/8062=23, 3.0/8064=18...(11) HB3 LEU 17 + QB ALA 45 OK 29 100 - 29 - 4.0/8080=7, 8966=5...(8) HB2 GLN 83 + QB ALA 45 OK 13 89 - 15 - 3.0/8937=4, 4.0/8935=3...(4) HB3 GLN 83 + QB ALA 45 OK 13 87 - 15 - 3.0/8937=4, 4.0/8935=3...(4) HB3 MET 59 - QB ALA 45 lone 7 76 - 9 - 1.8/8069=2, ~8057=1 Peak 8069 from cnoeabs.peaks (1.91, 1.46, 21.43 ppm; 3.26 A): 4 out of 13 assignments used, quality = 0.87: QE MET 42 + QB ALA 45 OK 57 100 - 57 - 8017=18, 5.4/8078=8...(12) QE MET 82 + QB ALA 45 OK 49 95 - 52 - 8914=18, 8924/2.1=17...(8) HB2 PRO 43 + QB ALA 45 OK 30 100 - 30 - 2.3/8050=6, ~8049=6...(8) HB VAL 81 + QB ALA 45 OK 17 76 - 22 - 2.1/8073=8, 2.1/8073=5...(5) HB2 ARG 25 - QB ALA 45 poor 10 97 - 10 - 4.4/8080=2, 2.9/8070=1 HB3 PRO 11 - QB ALA 45 lone 7 85 - 8 - 2.3/8070=2, 1.8/8067=1 HB2 GLU 56 - QB ALA 45 lone 7 97 - 7 - 3.0/8067=1 HB2 MET 59 - QB ALA 45 lone 6 99 - 6 - 1.8/8068=1 HB ILE 33 - QB ALA 45 lone 5 99 - 5 - HB3 ARG 36 - QB ALA 45 lone 3 92 - 4 - HB2 GLN 71 - QB ALA 45 lone 3 60 - 5 - 3.0/8066=2 QE MET 59 - QB ALA 45 lone 3 68 - 4 - HB VAL 67 - QB ALA 45 lone 2 97 - 2 - Peak 8070 from cnoeabs.peaks (1.78, 1.46, 21.43 ppm; 3.85 A): 2 out of 10 assignments used, quality = 0.70: HB3 GLU 49 + QB ALA 45 OK 65 100 - 65 - 8139/3.6=17, 1.8/8066=15...(13) HG2 PRO 11 + QB ALA 45 OK 14 100 - 14 - 8084/3.6=4, 2.3/8069=1...(4) HB2 ARG 31 - QB ALA 45 lone 9 100 - 9 - 8139/3.6=2, 2.9/8071=1 HB3 ARG 31 - QB ALA 45 lone 9 100 - 9 - 8139/3.6=2, 2.9/8071=1 HB2 LYS 84 - QB ALA 45 lone 8 98 - 8 - 8084/3.6=1, 4.8/8064=1 HG3 ARG 25 - QB ALA 45 lone 7 92 - 8 - 2.9/8069=2 QE MET 76 - QB ALA 45 lone 7 100 - 7 - 4.2/8071=2 HG2 ARG 25 - QB ALA 45 lone 6 87 - 7 - 2.9/8069=2 HB2 ARG 66 - QB ALA 45 lone 6 99 - 5 - HB3 LYS 21 - QB ALA 45 lone 5 96 - 5 - Peak 8071 from cnoeabs.peaks (1.71, 1.46, 21.43 ppm; 3.95 A): 4 out of 9 assignments used, quality = 0.85: HB2 MET 42 + QB ALA 45 OK 72 100 - 72 - 3.0/8078=21, 1.8/8067=14...(15) HD3 LYS 80 + QB ALA 45 OK 22 95 - 23 - 2696=4, 1.8/2685=2...(9) HB2 LYS 26 + QB ALA 45 OK 21 76 - 27 - 3.0/1545=5, 703/2.1=4...(8) HB2 MET 76 + QB ALA 45 OK 11 100 - 11 - 8075/2.9=2, 4.2/8070=1 HG2 ARG 31 - QB ALA 45 lone 7 100 - 7 - 2.9/8070=2, 2.9/8070=2 HB ILE 22 - QB ALA 45 lone 5 87 - 6 - HB3 LEU 62 - QB ALA 45 lone 3 68 - 4 - HG3 ARG 63 - QB ALA 45 lone 3 90 - 3 - HB2 LEU 62 - QB ALA 45 lone 3 65 - 4 - Peak 8072 from cnoeabs.peaks (1.07, 1.46, 21.43 ppm; 3.44 A): 2 out of 3 assignments used, quality = 0.54: QG2 VAL 50 + QB ALA 45 OK 35 100 - 35 - 8160=7, 3.9/8080=6...(10) QG1 VAL 53 + QB ALA 45 OK 29 76 - 38 - 2.1/8066=7, 1793/2.9=5...(10) HB2 LEU 35 - QB ALA 45 lone 4 99 - 5 - Peak 8073 from cnoeabs.peaks (0.96, 1.46, 21.43 ppm; 4.52 A): 4 out of 4 assignments used, quality = 0.69: QG1 VAL 81 + QB ALA 45 OK 43 100 - 43 - 8898=10, 4.1/8909=6...(16) QG2 VAL 81 + QB ALA 45 OK 28 81 - 34 - 2.1/8898=7, 4.1/8909=6...(12) QG1 VAL 69 + QB ALA 45 OK 14 99 - 14 - 8643/8079=1, 2.1/2652=1...(4) QG2 VAL 69 + QB ALA 45 OK 11 93 - 12 - 2.1/2652=1 Peak 8076 from cnoeabs.peaks (3.96, 1.46, 21.43 ppm; 5.95 A): 3 out of 6 assignments used, quality = 0.97: HA GLU 49 + QB ALA 45 OK 87 100 - 87 - 2.9/8079=25, ~8132=25...(19) HA ARG 16 + QB ALA 45 OK 52 71 - 74 - 5.2/8062=23, 5.2/8064=18...(19) HA LEU 17 + QB ALA 45 OK 47 99 - 47 - 3.0/8068=13, 3.0/8080=12...(14) HA CYS 54 - QB ALA 45 OK 41 100 - 41 - 3.0/1544=10, 1794/2.9=8...(8) HA GLU 72 - QB ALA 45 OK 23 92 - 25 - 3.6/8079=10, 2403/8079=2...(4) HA LYS 37 - QB ALA 45 OK 13 85 - 15 - 8153/8072=1, 3.6/7875=1 Peak 8078 from cnoeabs.peaks (4.84, 1.46, 21.43 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.74: HA MET 42 + QB ALA 45 OK 74 96 - 78 - 3.0/8071=20, 3.7/8065=19...(12) HA ASN 34 - QB ALA 45 lone 3 78 - 4 - 3.0/8064=1 Peak 8079 from cnoeabs.peaks (7.84, 1.46, 21.43 ppm; 5.43 A): 3 out of 3 assignments used, quality = 0.79: H GLU 49 + QB ALA 45 OK 67 89 - 75 - 8135/3.6=22, 3.7/8070=20...(13) H ASP 73 + QB ALA 45 OK 29 89 - 32 - 8082/3.6=9, 8120=5...(11) H SER 86 + QB ALA 45 OK 13 96 - 14 - 8082/3.6=5, 7238/4.4=4, ~8059=1 Peak 8080 from cnoeabs.peaks (8.05, 1.46, 21.43 ppm; 4.62 A): 4 out of 4 assignments used, quality = 0.92: H VAL 50 + QB ALA 45 OK 74 100 - 74 - 3.9/8072=18, 8140/3.6=17...(14) H LEU 17 + QB ALA 45 OK 42 100 - 42 - 4.0/8068=7, 6106=7...(14) H LYS 26 + QB ALA 45 OK 28 95 - 30 - 3.0/1545=7, 6273/2.1=6...(7) H ASP 18 + QB ALA 45 OK 22 68 - 33 - 4.1/8068=7, 8140/3.6=4...(8) Peak 8083 from cnoeabs.peaks (8.31, 4.36, 65.47 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.68: H ALA 48 + HB3 SER 46 OK 68 97 - 71 - 8108=31, 6600/4.5=27...(5) H MET 82 - HB3 SER 46 lone 1 73 - 2 - Peak 8089 from cnoeabs.peaks (1.77, 3.64, 47.85 ppm; 5.75 A): 7 out of 10 assignments used, quality = 0.90: HG2 PRO 11 + HA2 GLY 47 OK 58 99 - 59 - ~7245=26, ~8097=10...(9) HB3 GLU 49 + HA2 GLY 47 OK 40 100 - 41 - 4.2/1567=18, 8100/1.8=8...(7) HB2 LYS 84 + HA2 GLY 47 OK 22 100 - 22 - ~8101=5, 8100/1.8=4...(6) HB3 ARG 31 + HA2 GLY 47 OK 17 97 - 18 - 8100/1.8=3, 8088/3.0=3...(4) HB2 ARG 31 + HA2 GLY 47 OK 17 97 - 18 - 8100/1.8=3, 8088/3.0=3...(4) HB3 LYS 21 + HA2 GLY 47 OK 17 85 - 19 - 8088/3.0=2, 8100/1.8=2...(8) QE MET 76 + HA2 GLY 47 OK 14 97 - 14 - 2565/1.8=4, 8088/3.0=2...(5) HG3 ARG 25 - HA2 GLY 47 poor 9 78 - 12 - 8088/3.0=1, 8158/8090=1...(5) HB2 ARG 66 - HA2 GLY 47 lone 9 95 - 9 - 8999/4.7=2, 8100/1.8=1 HG2 ARG 25 - HA2 GLY 47 poor 7 71 - 10 - 8088/3.0=1, ~8097=1...(4) Peak 8090 from cnoeabs.peaks (1.06, 3.64, 47.85 ppm; 4.45 A): 1 out of 4 assignments used, quality = 0.79: QG2 VAL 50 + HA2 GLY 47 OK 79 100 - 79 - 8093/1.8=28, 8152=22...(9) HB2 LEU 35 - HA2 GLY 47 lone 10 100 - 10 - 8093/1.8=4, 1647/8091=1 QG1 VAL 53 - HA2 GLY 47 poor 7 65 - 11 - 8093/1.8=4, 1647/8091=1 QD2 LEU 29 - HA2 GLY 47 lone 5 65 - 8 - 2.1/8091=2, ~8094=2 Peak 8091 from cnoeabs.peaks (1.00, 3.64, 47.85 ppm; 4.35 A): 3 out of 6 assignments used, quality = 0.88: QG1 VAL 50 + HA2 GLY 47 OK 76 98 - 77 - 2.1/8090=28, ~8093=19...(10) QG2 ILE 19 + HA2 GLY 47 OK 41 100 - 41 - 7384/1.8=12, 3.2/7390=11...(10) HG13 ILE 38 + HA2 GLY 47 OK 16 97 - 17 - 8094/1.8=4, 1319=2...(6) QD1 LEU 29 - HA2 GLY 47 lone 9 100 - 9 - 8094/1.8=2, 2.1/8090=2 HG13 ILE 22 - HA2 GLY 47 lone 8 99 - 8 - 8094/1.8=2, 1642/8090=1 QG2 VAL 69 - HA2 GLY 47 lone 7 65 - 10 - 8609/4.7=2, ~8097=2, 8094/1.8=2 Peak 8092 from cnoeabs.peaks (0.89, 3.64, 47.85 ppm; 3.82 A): 4 out of 7 assignments used, quality = 0.74: QD1 ILE 19 + HA2 GLY 47 OK 44 100 - 44 - 7390=16, 8095/1.8=10...(9) QD1 LEU 41 + HA2 GLY 47 OK 30 97 - 31 - 7977=8, 8095/1.8=8...(10) QD2 LEU 41 + HA2 GLY 47 OK 23 89 - 26 - 8095/1.8=7, 2.1/7977=5...(9) QG1 VAL 78 + HA2 GLY 47 OK 14 81 - 17 - 8095/1.8=4, 2.1/1568=3...(5) QD1 LEU 62 - HA2 GLY 47 lone 9 100 - 9 - 8095/1.8=3, 8482/4.7=2, ~8095=1 QD1 ILE 33 - HA2 GLY 47 poor 9 81 - 11 - 8095/1.8=3, 7390=2 QD2 LEU 62 - HA2 GLY 47 lone 6 83 - 8 - 8095/1.8=2, ~8095=2 Peak 8093 from cnoeabs.peaks (1.07, 4.09, 47.85 ppm; 4.74 A): 3 out of 3 assignments used, quality = 0.87: QG2 VAL 50 + HA3 GLY 47 OK 83 100 - 84 - 8090/1.8=33, 2.1/8094=19...(12) HB2 LEU 35 + HA3 GLY 47 OK 11 99 - 11 - 8090/1.8=4, 1647/8094=2 QG1 VAL 53 + HA3 GLY 47 OK 10 76 - 14 - 8090/1.8=3, 6647/6640=1...(5) Peak 8094 from cnoeabs.peaks (1.00, 4.09, 47.85 ppm; 4.41 A): 3 out of 6 assignments used, quality = 0.90: QG1 VAL 50 + HA3 GLY 47 OK 78 98 - 80 - 2.1/8093=26, ~8090=20...(11) QG2 ILE 19 + HA3 GLY 47 OK 49 100 - 49 - 7384=13, 8091/1.8=10...(11) HG13 ILE 38 + HA3 GLY 47 OK 15 97 - 16 - 8091/1.8=4, 3.8/1570=2...(7) QD1 LEU 29 - HA3 GLY 47 lone 9 100 - 9 - 8091/1.8=2, ~8090=1 HG13 ILE 22 - HA3 GLY 47 lone 8 99 - 8 - 8091/1.8=2, 568/6640=2 QG2 VAL 69 - HA3 GLY 47 lone 7 65 - 10 - 2.1/8097=2, 8609/4.7=2 Peak 8095 from cnoeabs.peaks (0.88, 4.09, 47.85 ppm; 3.86 A): 4 out of 7 assignments used, quality = 0.64: QD1 ILE 19 + HA3 GLY 47 OK 32 99 - 32 - 7390/1.8=12, 3.2/7384=7...(7) QD1 LEU 41 + HA3 GLY 47 OK 24 93 - 25 - 8092/1.8=8, ~8092=4...(8) QD2 LEU 41 + HA3 GLY 47 OK 22 95 - 23 - 8092/1.8=6, ~8092=5...(7) QG1 VAL 78 + HA3 GLY 47 OK 13 71 - 18 - 8092/1.8=4, 2.1/1574=3...(6) QD1 LEU 62 - HA3 GLY 47 lone 9 100 - 9 - 8092/1.8=3, 8482/4.7=2, ~8092=1 QD1 ILE 33 - HA3 GLY 47 poor 8 71 - 11 - 8092/1.8=3, 7731=1, 3.2/7714=1 QD2 LEU 62 - HA3 GLY 47 lone 7 90 - 8 - 8092/1.8=2, ~8092=2 Peak 8096 from cnoeabs.peaks (1.37, 4.09, 47.85 ppm; 5.62 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 48 + HA3 GLY 47 OK 99 99 - 100 - 4.7=100 HG2 LYS 80 - HA3 GLY 47 OK 43 71 - 60 - 3.0/8097=13, 8087/3.0=11...(11) HB3 LEU 20 - HA3 GLY 47 OK 25 100 - 25 - 8098/1.8=4, 8087/3.0=4...(8) QB ALA 61 - HA3 GLY 47 OK 14 81 - 17 - 8087/3.0=3, 6604/3.6=3 HG3 LYS 37 - HA3 GLY 47 OK 10 97 - 10 - 8098/1.8=1, 6604/3.6=1...(4) Peak 8097 from cnoeabs.peaks (1.94, 4.09, 47.85 ppm; 5.07 A): 4 out of 14 assignments used, quality = 0.83: HB3 LYS 80 + HA3 GLY 47 OK 57 100 - 57 - 1.8/2636=9, 2648=8...(14) HG3 PRO 11 + HA3 GLY 47 OK 48 100 - 48 - ~7245=20, 1.8/8100=7...(7) HB VAL 69 + HA3 GLY 47 OK 13 100 - 13 - 2.1/8094=2, 2648=2...(5) HB VAL 81 + HA3 GLY 47 OK 11 97 - 11 - 3.9/7139=4 HB2 ARG 25 - HA3 GLY 47 lone 7 73 - 10 - 4.4/1573=3 HG2 GLU 75 - HA3 GLY 47 lone 7 83 - 8 - 8099/1.8=1 HB2 ARG 65 - HA3 GLY 47 lone 6 99 - 6 - QE MET 59 - HA3 GLY 47 lone 6 99 - 6 - HG3 PRO 43 - HA3 GLY 47 lone 5 97 - 5 - QE MET 82 - HA3 GLY 47 lone 4 81 - 5 - HB2 GLU 75 - HA3 GLY 47 lone 4 63 - 7 - 4.1/7062=1 HB3 ARG 36 - HA3 GLY 47 lone 4 85 - 5 - HB2 GLU 56 - HA3 GLY 47 lone 4 76 - 5 - HG2 GLU 13 - HA3 GLY 47 lone 3 73 - 4 - Peak 8098 from cnoeabs.peaks (1.38, 3.64, 47.85 ppm; 5.76 A): 2 out of 7 assignments used, quality = 1.00: QB ALA 48 + HA2 GLY 47 OK 100 100 - 100 - 4.7=100 HG2 LYS 80 + HA2 GLY 47 OK 56 95 - 59 - 8087/3.0=12, ~8097=10...(11) HB3 LEU 20 - HA2 GLY 47 OK 25 95 - 27 - 8096/1.8=5, 8087/3.0=4...(8) QB ALA 61 - HA2 GLY 47 OK 16 98 - 16 - 8087/3.0=4, 6604/3.6=3 HG2 LYS 26 - HA2 GLY 47 OK 11 78 - 14 - 4.7/1567=4, 8087/3.0=2...(5) HG3 LYS 26 - HA2 GLY 47 OK 11 78 - 14 - 4.7/1567=4, 8087/3.0=2...(5) HG3 LYS 37 - HA2 GLY 47 poor 8 76 - 11 - 8096/1.8=2, 8087/3.0=1...(4) Peak 8099 from cnoeabs.peaks (1.96, 3.64, 47.85 ppm; 5.75 A): 4 out of 17 assignments used, quality = 0.93: HG3 PRO 11 + HA2 GLY 47 OK 56 97 - 58 - ~7245=26, 1.8/8089=11...(8) HB3 LYS 80 + HA2 GLY 47 OK 53 92 - 58 - 8097/1.8=13, 3.0/8098=9...(12) HB ILE 19 + HA2 GLY 47 OK 44 78 - 57 - ~7384=16, 3.2/8092=15...(9) HG12 ILE 19 + HA2 GLY 47 OK 41 76 - 55 - 2.1/8092=16, ~7384=13...(8) HB2 LYS 21 - HA2 GLY 47 OK 14 78 - 18 - 1.8/8089=3, ~8088=2...(5) HB VAL 69 - HA2 GLY 47 OK 11 89 - 13 - 8097/1.8=3, 2.1/8091=2...(4) HG2 GLU 75 - HA2 GLY 47 OK 11 100 - 11 - 8786/7390=2, 8097/1.8=1 HB2 GLU 75 - HA2 GLY 47 lone 8 95 - 9 - ~8097=1 HB2 ARG 65 - HA2 GLY 47 lone 6 99 - 6 - 8097/1.8=1 HG3 PRO 43 - HA2 GLY 47 lone 6 100 - 6 - 8097/1.8=1 HB VAL 81 - HA2 GLY 47 lone 5 68 - 7 - 8097/1.8=2 QE MET 59 - HA2 GLY 47 lone 5 76 - 6 - 8097/1.8=1 HG2 GLU 13 - HA2 GLY 47 lone 4 98 - 4 - HB3 HIS 4 - HA2 GLY 47 lone 4 89 - 4 - 4.0/1566=2 HB2 GLU 13 - HA2 GLY 47 lone 3 83 - 4 - HB3 ARG 63 - HA2 GLY 47 lone 3 87 - 3 - HB2 ARG 63 - HA2 GLY 47 lone 3 85 - 3 - Peak 8100 from cnoeabs.peaks (1.77, 4.09, 47.85 ppm; 5.66 A): 8 out of 11 assignments used, quality = 0.93: HG2 PRO 11 + HA3 GLY 47 OK 54 92 - 59 - ~7245=26, 1.8/8097=12...(9) HB3 GLU 49 + HA3 GLY 47 OK 48 95 - 51 - 3.7/8103=20, 4.2/1573=15...(8) HB3 LEU 41 + HA3 GLY 47 OK 30 68 - 43 - 3.1/8095=10, 3.1/8095=9...(8) HB2 LYS 84 + HA3 GLY 47 OK 25 99 - 25 - 3.0/8101=7, 8089/1.8=4...(7) QE MET 76 + HA3 GLY 47 OK 16 85 - 18 - 2565=3, 8089/1.8=3...(6) HB3 ARG 31 + HA3 GLY 47 OK 16 85 - 19 - 8089/1.8=3, ~8089=3...(4) HB2 ARG 31 + HA3 GLY 47 OK 16 85 - 19 - 8089/1.8=3, ~8089=3...(4) HB3 LYS 21 + HA3 GLY 47 OK 13 65 - 19 - 8089/1.8=3, 8088/3.0=2...(8) HB2 LEU 62 - HA3 GLY 47 poor 9 60 - 14 - 3.1/8095=4, 3.1/8095=3...(4) HB3 LEU 62 - HA3 GLY 47 poor 8 57 - 14 - 3.1/8095=4, 3.1/8095=3...(4) HB2 ARG 66 - HA3 GLY 47 lone 8 81 - 10 - 8999/4.7=2, 8089/1.8=2 Peak 8101 from cnoeabs.peaks (4.38, 4.09, 47.85 ppm; 4.56 A): 3 out of 3 assignments used, quality = 0.69: HB3 SER 46 + HA3 GLY 47 OK 60 85 - 71 - 1562/3.0=29, 3.0/8102=23...(5) HA LYS 84 + HA3 GLY 47 OK 13 76 - 17 - 6594/3.0=4, 8108/3.6=4...(7) HB2 SER 24 + HA3 GLY 47 OK 10 78 - 13 - 8108/3.6=4, 6594/3.0=3...(4) Peak 8102 from cnoeabs.peaks (4.64, 4.09, 47.85 ppm; 4.53 A): 2 out of 3 assignments used, quality = 0.75: HA SER 46 + HA3 GLY 47 OK 70 97 - 73 - 6592/3.0=30, 3.0/8101=23...(6) HA ASP 85 + HA3 GLY 47 OK 17 92 - 19 - 6592/3.0=7, 8109/3.6=6...(4) HA HIS 3 - HA3 GLY 47 lone 8 100 - 8 - 8109/3.6=2, 6592/3.0=2 Peak 8103 from cnoeabs.peaks (7.83, 4.09, 47.85 ppm; 5.61 A): 3 out of 3 assignments used, quality = 0.84: H GLU 49 + HA3 GLY 47 OK 72 99 - 73 - 6605/3.6=31, 1585/4.7=26...(8) H ASP 73 + HA3 GLY 47 OK 32 99 - 33 - 6605/3.6=11, 6608/3.0=8...(6) H SER 86 + HA3 GLY 47 OK 12 76 - 16 - 3.6/8102=7, 6605/3.6=3...(4) Peak 8105 from cnoeabs.peaks (9.07, 4.09, 47.85 ppm; 5.64 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8110 from cnoeabs.peaks (2.25, 1.38, 17.98 ppm; 4.61 A): 5 out of 18 assignments used, quality = 0.64: HG3 GLU 49 + QB ALA 48 OK 29 83 - 35 - 5.2/1585=17, 4.0/8122=10...(4) HB2 PRO 11 + QB ALA 48 OK 19 100 - 19 - 6618/3.7=2, ~8866=2...(11) HB2 PRO 11 + QB ALA 61 OK 17 56 - 30 - ~8443=4, ~6806=4...(14) HB VAL 50 + QB ALA 48 OK 15 63 - 24 - 3.9/8148=6, 1631/4.7=6...(6) HG2 GLU 64 + QB ALA 61 OK 12 26 - 47 - ~1979=15, ~2117=8...(9) HB VAL 78 - QB ALA 48 poor 9 81 - 11 - ~8113=2, ~8851=1...(5) HG2 GLU 56 - QB ALA 61 poor 8 56 - 15 - ~1980=2, 7991/2.9=2...(6) HB2 ARG 16 - QB ALA 48 poor 7 68 - 10 - 203/4.7=2, 1631/4.7=2 HG2 GLN 71 - QB ALA 61 poor 6 44 - 13 - ~8668=3, ~8449=1...(4) HG2 GLN 71 - QB ALA 48 lone 5 89 - 6 - HG3 GLU 49 - QB ALA 61 poor 5 40 - 13 - 8129=3, 4.0/8122=3...(4) HG2 GLU 56 - QB ALA 48 lone 5 100 - 5 - 6618/3.7=1 HB3 MET 42 - QB ALA 48 lone 4 71 - 6 - 6618/3.7=3 HB3 MET 42 - QB ALA 61 poor 4 33 - 13 - ~7990=5, 7991/2.9=2, ~8447=2 HG2 GLU 64 - QB ALA 48 lone 3 57 - 6 - 4.9/8497=1, 6618/3.7=1 HB VAL 50 - QB ALA 61 poor 3 29 - 10 - 2.1/8165=2, ~8142=2...(4) HB VAL 78 - QB ALA 61 lone 2 39 - 5 - HB2 ARG 16 - QB ALA 61 lone 2 32 - 5 - Peak 8111 from cnoeabs.peaks (1.63, 1.38, 17.98 ppm; 3.86 A): 9 out of 26 assignments used, quality = 0.88: HG3 ARG 66 + QB ALA 61 OK 31 56 - 56 - ~9028=6, 3.0/8998=6...(20) HG2 ARG 66 + QB ALA 61 OK 31 55 - 56 - ~9028=6, 3.0/8998=6...(20) HG LEU 62 + QB ALA 61 OK 27 56 - 48 - 2013/3.6=15, 2.1/8482=8...(12) HB2 LYS 51 + QB ALA 48 OK 25 100 - 25 - ~1581=7, ~1676=6...(6) HG LEU 20 + QB ALA 48 OK 19 96 - 19 - 2.1/423=3, 3.0/390=3...(9) HG LEU 62 + QB ALA 48 OK 15 100 - 15 - 2.1/8482=3, 1580/2.1=2...(7) HG3 ARG 66 + QB ALA 48 OK 14 100 - 14 - 1580/2.1=2, 3.0/8999=2...(7) HG2 ARG 66 + QB ALA 48 OK 14 99 - 14 - 1580/2.1=2, 3.0/8999=2...(7) HG LEU 20 + QB ALA 61 OK 11 50 - 21 - 2.1/423=3, 3.0/390=2...(11) HB3 MET 76 - QB ALA 61 poor 9 55 - 16 - 6832/3.6=3, 2539/4.9=3...(6) HG3 ARG 31 - QB ALA 61 poor 9 49 - 19 - 2013/3.6=5, 8444/2.1=2...(7) HG12 ILE 38 - QB ALA 48 lone 9 93 - 10 - 1580/2.1=1 HD3 LYS 37 - QB ALA 48 poor 9 78 - 11 - 3.0/1265=1, 3.0/1221=1 HG12 ILE 38 - QB ALA 61 poor 8 48 - 16 - 8444/2.1=2, ~8446=2...(7) HD3 LYS 37 - QB ALA 61 poor 7 38 - 20 - ~1227=3, ~1216=3...(8) HB3 MET 76 - QB ALA 48 lone 6 100 - 6 - HD3 LYS 21 - QB ALA 61 lone 5 55 - 10 - 8444/2.1=1, 6832/3.6=1 HD2 LYS 21 - QB ALA 61 lone 5 55 - 10 - 8444/2.1=1, 6832/3.6=1 HD3 LYS 21 - QB ALA 48 lone 5 99 - 5 - HD2 LYS 21 - QB ALA 48 lone 5 99 - 5 - HB2 LYS 51 - QB ALA 61 lone 3 56 - 6 - HG3 ARG 31 - QB ALA 48 lone 3 95 - 3 - HD3 LYS 84 - QB ALA 61 lone 2 27 - 8 - 3.7/8998=2, 3.7/8999=2 HD3 LYS 84 - QB ALA 48 lone 2 60 - 3 - HG12 ILE 22 - QB ALA 48 lone 2 65 - 2 - HG12 ILE 22 - QB ALA 61 lone 1 30 - 3 - Peak 8112 from cnoeabs.peaks (2.71, 4.04, 54.81 ppm; 5.01 A): 6 out of 8 assignments used, quality = 0.91: HE3 LYS 51 + HA ALA 48 OK 40 100 - 40 - 4.9/1581=9, 3.0/1581=7...(7) HE2 LYS 51 + HA ALA 48 OK 40 99 - 40 - 4.9/1581=9, 3.0/1581=7...(7) HG3 MET 82 + HA ALA 79 OK 38 95 - 40 - 4.9/2615=13, 2.9/2766=9...(10) HE3 LYS 51 + HA ALA 79 OK 30 94 - 32 - 4.9/1676=6, 3.0/1581=5...(9) HE2 LYS 51 + HA ALA 79 OK 29 93 - 32 - 4.9/1676=6, 3.0/1581=5...(9) HG3 MET 82 + HA ALA 48 OK 17 100 - 17 - 2.9/2766=4, 4.9/2615=4...(4) HB3 ASP 85 - HA ALA 48 lone 9 99 - 9 - ~8109=5, 2957/3.6=1 HB3 ASP 85 - HA ALA 79 lone 3 93 - 3 - Peak 8113 from cnoeabs.peaks (0.91, 4.04, 54.81 ppm; 4.96 A): 4 out of 10 assignments used, quality = 0.90: QG1 VAL 78 + HA ALA 79 OK 71 95 - 74 - 2604/3.0=28, ~2598=13...(14) QD1 ILE 33 + HA ALA 79 OK 44 95 - 46 - 7108/3.0=9, 8872/2.1=7...(14) QD1 LEU 41 + HA ALA 79 OK 24 88 - 28 - 7108/3.0=7, 8872/2.1=4...(7) QG1 VAL 78 + HA ALA 48 OK 21 100 - 21 - 4.3/2611=3, 8851=2...(8) QD1 LEU 41 - HA ALA 48 OK 16 96 - 17 - 7986/2.1=5, 3.1/2617=2...(4) QD1 LEU 62 - HA ALA 48 OK 15 81 - 19 - 8482/2.1=3, 2.1/1580=2...(8) QD1 ILE 33 - HA ALA 48 OK 15 100 - 15 - 2.1/1029=1, 1037=1 QD1 ILE 19 - HA ALA 79 OK 14 74 - 19 - 7108/3.0=4, 8872/2.1=2...(4) QD1 LEU 62 - HA ALA 79 OK 13 72 - 18 - 4.7/2614=2, 7108/3.0=2...(8) QD1 ILE 19 - HA ALA 48 OK 10 83 - 13 - 7406/2.1=3, 7373/1579=2 Peak 8114 from cnoeabs.peaks (0.78, 4.04, 54.81 ppm; 5.29 A): 5 out of 12 assignments used, quality = 0.93: HG2 LYS 51 + HA ALA 48 OK 52 95 - 55 - 5.0/1579=14, 3.0/1581=13...(11) HG3 LYS 51 + HA ALA 48 OK 51 93 - 55 - 5.0/1579=14, 3.0/1581=13...(11) HG2 LYS 51 + HA ALA 79 OK 35 87 - 41 - 3.0/1676=9, 5.0/1579=9...(8) HG3 LYS 51 + HA ALA 79 OK 35 85 - 41 - 3.0/1676=9, 5.0/1579=9...(8) QD2 LEU 20 + HA ALA 48 OK 26 95 - 27 - ~423=3, 2.1/1580=3...(9) QG2 ILE 38 - HA ALA 48 OK 20 96 - 21 - 7915=3, 3.2/7907=2...(6) QG2 ILE 38 - HA ALA 79 OK 18 88 - 20 - 7915=3, 3.2/7907=2...(6) QD1 ILE 22 - HA ALA 48 OK 10 85 - 12 - 4.9/1579=3, 576/1579=2 QG2 VAL 67 - HA ALA 48 poor 10 78 - 12 - 9039/3.6=5, 4.3/8874=3, ~8562=1 QD2 LEU 20 - HA ALA 79 lone 8 87 - 10 - QD1 ILE 22 - HA ALA 79 lone 7 76 - 10 - 4.9/1579=2, 576/1579=1 QG2 VAL 67 - HA ALA 79 lone 5 70 - 7 - 4.3/8874=2 Peak 8121 from cnoeabs.peaks (1.46, 3.96, 59.00 ppm; 5.39 A): 2 out of 7 assignments used, quality = 0.95: QB ALA 45 + HA GLU 49 OK 83 100 - 83 - 8070/3.0=22, 8079/2.9=21...(18) HB3 ARG 16 + HA GLU 49 OK 69 100 - 69 - 214/3.6=11, 8125/3.0=11...(24) QB ALA 39 - HA GLU 49 OK 30 87 - 34 - 7920/3.6=7, 7929=3...(12) QB ALA 79 - HA GLU 49 OK 28 97 - 29 - 8869/3.0=5, 7920/3.6=4...(9) HG3 LYS 80 - HA GLU 49 OK 27 99 - 27 - 1.8/8122=5, 8125/3.0=4...(9) HG3 LYS 84 - HA GLU 49 OK 19 68 - 27 - 2.9/1589=3, 4.9/1593=3...(10) HG2 LYS 84 - HA GLU 49 OK 19 68 - 27 - 2.9/1589=3, 4.9/1593=3...(10) Peak 8122 from cnoeabs.peaks (1.38, 3.96, 59.00 ppm; 4.89 A): 5 out of 5 assignments used, quality = 0.86: QB ALA 48 + HA GLU 49 OK 60 100 - 61 - 1585/2.9=30, ~6605=16...(7) HB3 LEU 20 + HA GLU 49 OK 36 100 - 36 - 395=6, 4.0/1593=6...(10) HG3 LYS 37 + HA GLU 49 OK 22 92 - 24 - 1228=4, 1.8/1217=3...(11) HG2 LYS 80 + HA GLU 49 OK 18 81 - 23 - 1.8/8121=3, 8129/4.0=3...(8) QB ALA 61 + HA GLU 49 OK 16 89 - 18 - 6613/2.9=3, 8129/4.0=3...(7) Peak 8123 from cnoeabs.peaks (1.16, 3.96, 59.00 ppm; 4.90 A): 4 out of 4 assignments used, quality = 0.88: QG2 VAL 53 + HA GLU 49 OK 59 100 - 59 - 2.1/1588=10, 2.1/8239=8...(17) HB2 LEU 17 + HA GLU 49 OK 51 99 - 51 - 4.0/1592=8, 263/3.6=7...(14) HG3 ARG 16 + HA GLU 49 OK 25 63 - 40 - 3.0/8121=7, ~8125=5...(16) QG2 THR 55 + HA GLU 49 OK 20 98 - 21 - 4.0/6716=4, 4.0/6729=3...(7) Peak 8124 from cnoeabs.peaks (0.95, 3.96, 59.00 ppm; 3.81 A): 4 out of 4 assignments used, quality = 0.87: QG1 VAL 81 + HA GLU 49 OK 53 96 - 56 - 8889=16, 8897/3.0=10...(11) QG2 VAL 81 + HA GLU 49 OK 52 97 - 54 - 2.1/8889=13, 8126/3.0=8...(12) QG1 VAL 69 + HA GLU 49 OK 29 100 - 29 - 8643/2.9=6, 8126/3.0=4...(8) QG2 VAL 69 + HA GLU 49 OK 18 71 - 26 - ~8643=4, ~8126=3...(9) Peak 8125 from cnoeabs.peaks (1.46, 2.48, 29.34 ppm; 4.24 A): 2 out of 7 assignments used, quality = 0.90: QB ALA 45 + HB2 GLU 49 OK 79 100 - 79 - 3.6/8138=26, 8070/1.8=21...(13) HB3 ARG 16 + HB2 GLU 49 OK 52 100 - 52 - 214/4.2=6, 1.8/1598=5...(21) HG3 LYS 80 - HB2 GLU 49 OK 17 99 - 17 - ~8129=3, ~8122=2...(7) QB ALA 79 - HB2 GLU 49 OK 17 97 - 17 - 8869/1.8=4, 8147/4.2=2...(6) QB ALA 39 - HB2 GLU 49 OK 15 87 - 18 - 7920/4.2=4, 7929/3.0=2...(4) HG3 LYS 84 - HB2 GLU 49 OK 12 68 - 18 - 2.9/1597=2, 8127/1.8=2...(7) HG2 LYS 84 - HB2 GLU 49 OK 12 68 - 18 - 2.9/1597=2, 8127/1.8=2...(7) Peak 8126 from cnoeabs.peaks (0.94, 2.48, 29.34 ppm; 4.55 A): 3 out of 4 assignments used, quality = 0.96: QG2 VAL 81 + HB2 GLU 49 OK 77 99 - 78 - 7686/1.8=14, 8124/3.0=13...(19) QG1 VAL 81 + HB2 GLU 49 OK 66 90 - 74 - 8897/1.8=15, 8124/3.0=13...(17) QG1 VAL 69 + HB2 GLU 49 OK 41 98 - 42 - 7686/1.8=7, 8643/3.7=7...(10) QG2 VAL 69 - HB2 GLU 49 OK 22 60 - 36 - ~7686=5, 8124/3.0=5...(9) Peak 8127 from cnoeabs.peaks (1.45, 1.78, 29.34 ppm; 4.91 A): 3 out of 24 assignments used, quality = 0.93: QB ALA 45 + HB3 GLU 49 OK 76 90 - 84 - 3.6/8139=27, 8070=22...(14) HB3 ARG 16 + HB3 GLU 49 OK 61 99 - 62 - 8125/1.8=11, 214/4.2=8...(23) HG2 LYS 84 + HB3 GLU 49 OK 25 92 - 27 - 8125/1.8=3, ~8125=2...(15) HG3 LYS 84 - HB3 GLU 49 OK 25 92 - 27 - 8125/1.8=3, ~8125=2...(15) QB ALA 39 - HB3 GLU 49 OK 24 99 - 24 - 7920/4.2=6, 7929/3.0=3...(7) HG3 LYS 80 - HB3 GLU 49 OK 23 100 - 23 - ~8129=4, 8125/1.8=4...(8) QB ALA 79 - HB3 GLU 49 OK 18 78 - 23 - 8869=5, 7920/4.2=4...(7) HG3 LYS 80 - HB2 ARG 31 OK 13 62 - 20 - ~2642=1, ~2692=1...(7) HG3 LYS 80 - HB3 ARG 31 OK 13 62 - 20 - ~2642=1, ~2692=1...(7) HG2 LYS 84 - HB3 ARG 31 OK 10 52 - 19 - 4.0/2846=2, 4.9/7212=1 HG3 LYS 84 - HB2 ARG 31 OK 10 52 - 19 - 4.0/2846=2, 4.9/7212=1 HG3 LYS 84 - HB3 ARG 31 OK 10 52 - 19 - 4.0/2846=2, 4.9/7212=1 HG2 LYS 84 - HB2 ARG 31 OK 10 52 - 19 - 4.0/2846=2, 4.9/7212=1 QB ALA 45 - HB2 ARG 31 poor 9 51 - 17 - 3.6/8139=3, 8070=3...(4) QB ALA 45 - HB3 ARG 31 poor 9 51 - 17 - 3.6/8139=3, 8070=3...(4) QB ALA 79 - HB2 ARG 31 poor 5 42 - 12 - 8869=2, 8869/1.8=1...(4) QB ALA 79 - HB3 ARG 31 poor 5 42 - 12 - 8869=2, 8869/1.8=1...(4) QB ALA 39 - HB2 ARG 31 lone 5 60 - 7 - 7925/4.7=1 QB ALA 39 - HB3 ARG 31 lone 5 60 - 7 - 7925/4.7=1 HB3 ARG 16 - HB3 ARG 31 lone 4 60 - 7 - HB3 ARG 16 - HB2 ARG 31 lone 4 60 - 7 - HG LEU 35 - HB3 GLU 49 lone 2 63 - 4 - HG LEU 35 - HB2 ARG 31 lone 2 32 - 5 - 2.1/7786=1, ~7786=1 HG LEU 35 - HB3 ARG 31 lone 2 32 - 5 - 2.1/7786=1, ~7786=1 Peak 8128 from cnoeabs.peaks (0.96, 2.20, 37.63 ppm; 4.39 A): 4 out of 4 assignments used, quality = 0.92: QG1 VAL 81 + HG2 GLU 49 OK 66 100 - 66 - 8894=17, 8897/3.0=13...(10) QG2 VAL 81 + HG2 GLU 49 OK 54 83 - 66 - 2.1/8894=14, 8130/1.8=13...(12) QG1 VAL 69 + HG2 GLU 49 OK 33 100 - 33 - 8130/1.8=8, 8124/4.0=5...(9) QG2 VAL 69 + HG2 GLU 49 OK 26 92 - 28 - ~8130=5, 8130/1.8=5...(9) Peak 8129 from cnoeabs.peaks (1.39, 2.27, 37.63 ppm; 5.91 A): 4 out of 7 assignments used, quality = 0.68: QB ALA 48 + HG3 GLU 49 OK 42 92 - 46 - 3.7/1615=26, 8122/4.0=10...(7) HG2 LYS 80 + HG3 GLU 49 OK 22 100 - 22 - 8122/4.0=3, ~8125=3...(6) QB ALA 61 + HG3 GLU 49 OK 19 100 - 19 - 8122/4.0=3, 6613/5.2=3...(7) HB3 LEU 20 + HG3 GLU 49 OK 12 73 - 16 - 8122/4.0=6, 6613/5.2=3, ~7422=2 HG2 LYS 26 - HG3 GLU 49 lone 7 97 - 7 - HG3 LYS 26 - HG3 GLU 49 lone 7 97 - 7 - HG LEU 35 - HG3 GLU 49 lone 3 73 - 4 - Peak 8130 from cnoeabs.peaks (0.95, 2.27, 37.63 ppm; 4.39 A): 4 out of 4 assignments used, quality = 0.94: QG2 VAL 81 + HG3 GLU 49 OK 63 93 - 68 - 8128/1.8=12, 8126/3.0=11...(13) QG1 VAL 81 + HG3 GLU 49 OK 63 99 - 64 - 8894/1.8=15, 8897/3.0=13...(11) QG1 VAL 69 + HG3 GLU 49 OK 37 100 - 36 - 8128/1.8=7, 8126/3.0=6...(10) QG2 VAL 69 + HG3 GLU 49 OK 25 81 - 31 - 8128/1.8=6, ~8128=5...(9) Peak 8132 from cnoeabs.peaks (4.49, 2.48, 29.34 ppm; 5.27 A): 2 out of 3 assignments used, quality = 0.82: HA ALA 45 + HB2 GLU 49 OK 79 100 - 80 - 3.6/8138=38, 2.1/8066=19...(11) HA LYS 26 + HB2 GLU 49 OK 14 73 - 19 - 3.0/1600=3, 692/4.2=3...(8) HA HIS 23 - HB2 GLU 49 lone 3 99 - 3 - Peak 8138 from cnoeabs.peaks (9.31, 2.48, 29.34 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.80: H SER 46 + HB2 GLU 49 OK 80 97 - 82 - 8086=32, 8139/1.8=30...(8) Peak 8139 from cnoeabs.peaks (9.32, 1.78, 29.34 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.81: H SER 46 + HB3 GLU 49 OK 81 100 - 81 - 8138/1.8=39, 8084=21...(8) H SER 46 - HB3 ARG 31 poor 10 62 - 16 - 8084=4, 8084/1.8=3...(5) H SER 46 - HB2 ARG 31 poor 10 62 - 16 - 8084=4, 8084/1.8=3...(5) Peak 8141 from cnoeabs.peaks (7.68, 3.42, 66.96 ppm; 5.70 A): 2 out of 2 assignments used, quality = 0.90: H LYS 80 + HA VAL 78 OK 81 98 - 82 - 7112/3.6=41, 7117/3.0=31...(12) H LYS 80 + HA VAL 50 OK 48 94 - 51 - 7118=14, 4.5/7106=10...(13) Peak 8142 from cnoeabs.peaks (7.18, 1.07, 21.75 ppm; 4.57 A): 3 out of 5 assignments used, quality = 0.56: H LYS 37 + QG2 VAL 50 OK 34 97 - 35 - 3.0/8153=5, 4.6/6444=5...(14) H ARG 25 + QG2 VAL 50 OK 25 76 - 33 - 8145/2.1=8, 6270/3.9=5...(8) QD TYR 60 + QG2 VAL 50 OK 12 98 - 12 - 8145/2.1=2, 7993/8020=1 HD2 HIS 23 - QG2 VAL 50 lone 8 78 - 10 - 7506/2.1=5 H ALA 61 - QG2 VAL 50 poor 7 63 - 11 - ~8165=2, ~8445=1, 8446/2.1=1 Peak 8143 from cnoeabs.peaks (8.20, 0.99, 22.95 ppm; 4.32 A): 6 out of 6 assignments used, quality = 0.91: H LEU 20 + QG1 VAL 50 OK 62 99 - 63 - 4.6/8144=14, 6161=10...(15) H GLY 52 + QG1 VAL 50 OK 52 98 - 53 - 6665/4.4=20, 6664/3.2=10...(10) HE22 GLN 71 + QG1 VAL 50 OK 24 60 - 40 - 3.5/8161=7, 1.7/8704=7...(13) H THR 30 + QG1 VAL 50 OK 15 71 - 21 - 6358=4, 6658/4.4=2...(7) H LYS 84 + QG1 VAL 50 OK 14 98 - 14 - 4.9/8165=2, 4.9/8165=2...(5) H ARG 66 + QG1 VAL 50 OK 13 100 - 13 - 6658/4.4=1, 6637/3.9=1 Peak 8144 from cnoeabs.peaks (7.79, 0.99, 22.95 ppm; 5.15 A): 2 out of 2 assignments used, quality = 0.64: H ILE 19 + QG1 VAL 50 OK 56 97 - 58 - 4.6/8143=11, 6139/3.9=10...(12) HE1 HIS 23 + QG1 VAL 50 OK 18 97 - 18 - 4.2/8145=6, 7.5/6229=2...(5) Peak 8145 from cnoeabs.peaks (7.16, 0.99, 22.95 ppm; 4.70 A): 5 out of 5 assignments used, quality = 0.78: H ARG 25 + QG1 VAL 50 OK 46 100 - 46 - 8142/2.1=7, 6270/3.9=7...(13) QD PHE 74 + QG1 VAL 50 OK 28 97 - 29 - 8755/2.1=7, ~8762=4...(6) HD2 HIS 23 + QG1 VAL 50 OK 25 100 - 25 - 7506=8, 4.2/8144=6...(6) HZ PHE 74 + QG1 VAL 50 OK 17 97 - 17 - ~8762=4, 8763=3, 5.8/8751=2 QD TYR 60 + QG1 VAL 50 OK 11 96 - 12 - 8142/2.1=3 Peak 8151 from cnoeabs.peaks (3.92, 0.99, 22.95 ppm; 3.94 A): 4 out of 5 assignments used, quality = 0.84: HA ARG 16 + QG1 VAL 50 OK 62 99 - 62 - 8718=11, 8153/2.1=8...(20) HA LEU 17 + QG1 VAL 50 OK 31 71 - 43 - 3.0/1644=7, 8153/2.1=6...(15) HA LYS 37 + QG1 VAL 50 OK 28 95 - 29 - ~8142=6, 8153/2.1=4...(7) HA GLU 72 + QG1 VAL 50 OK 17 89 - 19 - 8718=4, 8153/2.1=3...(4) HB2 SER 46 - QG1 VAL 50 lone 2 85 - 2 - Peak 8152 from cnoeabs.peaks (3.65, 1.07, 21.75 ppm; 3.90 A): 4 out of 4 assignments used, quality = 0.91: HA2 GLY 47 + QG2 VAL 50 OK 72 100 - 72 - 8090=26, 1.8/8093=21...(9) HD3 ARG 16 + QG2 VAL 50 OK 50 76 - 66 - 1.8/8155=20, 3.5/8160=10...(25) HA ILE 38 + QG2 VAL 50 OK 25 68 - 37 - 3.2/7881=6, 1630/2.1=4...(14) HA2 GLY 44 + QG2 VAL 50 OK 15 97 - 15 - 4.9/8072=10, 6622/3.9=2 Peak 8153 from cnoeabs.peaks (3.94, 1.07, 21.75 ppm; 3.99 A): 4 out of 6 assignments used, quality = 0.94: HA ARG 16 + QG2 VAL 50 OK 68 99 - 69 - 8151/2.1=13, 3.0/8160=11...(22) HA LEU 17 + QG2 VAL 50 OK 50 97 - 51 - 3.0/1638=10, 8151/2.1=7...(15) HA GLU 49 + QG2 VAL 50 OK 43 92 - 47 - 3.6/6634=17, 2.9/8131=9...(13) HA LYS 37 + QG2 VAL 50 OK 35 100 - 35 - 3.0/8142=10, 8151/2.1=6...(8) HA CYS 54 - QG2 VAL 50 OK 23 90 - 25 - 8264=5, 6643/4.4=4...(7) HA GLU 72 - QG2 VAL 50 OK 21 100 - 21 - 3.6/8131=4, 8151/2.1=4...(5) Peak 8154 from cnoeabs.peaks (4.07, 1.07, 21.75 ppm; 4.84 A): 4 out of 4 assignments used, quality = 0.87: HA3 GLY 47 + QG2 VAL 50 OK 70 83 - 85 - 1.8/8090=34, 8093=33...(12) HA MET 76 + QG2 VAL 50 OK 28 100 - 28 - 6640/4.4=5, 4.3/8807=4...(10) HA LYS 80 + QG2 VAL 50 OK 25 83 - 30 - ~8141=6, ~7118=5...(9) HB3 SER 24 + QG2 VAL 50 OK 20 97 - 20 - 4.3/8142=8, 7528/2.1=4...(4) Peak 8155 from cnoeabs.peaks (2.95, 1.07, 21.75 ppm; 4.22 A): 3 out of 5 assignments used, quality = 0.81: HD2 ARG 16 + QG2 VAL 50 OK 72 100 - 72 - 1.8/8152=13, 3.5/8160=11...(29) HE3 LYS 84 + QG2 VAL 50 OK 18 85 - 21 - 3.6/8160=3, 3.6/8160=3...(5) HE2 LYS 84 + QG2 VAL 50 OK 16 78 - 20 - 3.6/8160=3, 3.6/8160=3...(5) HB2 ASN 34 - QG2 VAL 50 lone 6 73 - 9 - 4.6/6434=4, 7758/8142=1 HE2 LYS 26 - QG2 VAL 50 lone 5 65 - 7 - 7.0/1638=1 Peak 8156 from cnoeabs.peaks (2.00, 1.07, 21.75 ppm; 4.10 A): 4 out of 11 assignments used, quality = 0.89: HB2 LEU 20 + QG2 VAL 50 OK 57 100 - 57 - 3.1/7442=8, 3.1/8176=6...(21) HB ILE 19 + QG2 VAL 50 OK 43 89 - 49 - 2.1/1642=8, 338/2.1=7...(17) HG12 ILE 19 + QG2 VAL 50 OK 40 90 - 45 - 3.1/1642=7, 8162/2.1=6...(16) HB2 LYS 21 + QG2 VAL 50 OK 22 89 - 25 - 4.6/1643=6, 453/4.4=4...(8) HB2 GLU 75 - QG2 VAL 50 lone 6 68 - 9 - 8162/2.1=1, ~2489=1 HB2 GLU 14 - QG2 VAL 50 lone 5 99 - 5 - HB2 GLU 13 - QG2 VAL 50 lone 5 85 - 6 - ~104=1 HB3 GLU 14 - QG2 VAL 50 lone 5 99 - 5 - HB2 ARG 63 - QG2 VAL 50 lone 2 83 - 3 - HB3 ARG 63 - QG2 VAL 50 lone 2 81 - 3 - HB3 HIS 4 - QG2 VAL 50 lone 1 78 - 1 - Peak 8157 from cnoeabs.peaks (1.92, 1.07, 21.75 ppm; 3.37 A): 8 out of 14 assignments used, quality = 0.87: QE MET 42 + QG2 VAL 50 OK 55 99 - 56 - 8020=22, 8008/3.2=8...(12) HB2 PRO 43 + QG2 VAL 50 OK 27 99 - 27 - 3.0/1639=5, 8163/2.1=3...(12) HB2 ARG 25 + QG2 VAL 50 OK 18 100 - 18 - 4.0/8142=4, 8163/2.1=3...(6) QE MET 82 + QG2 VAL 50 OK 17 99 - 17 - 8919/3.2=3, 8914/8072=3...(6) HB VAL 81 + QG2 VAL 50 OK 15 90 - 16 - 2730/3.2=4, ~8891=2...(4) HB3 ARG 36 + QG2 VAL 50 OK 12 99 - 12 - 4.6/8142=5, 3.9/6444=3 HB ILE 33 + QG2 VAL 50 OK 11 92 - 12 - 8163/2.1=2, ~7741=1 HB3 PRO 11 + QG2 VAL 50 OK 10 68 - 15 - 2.3/8158=3, 8163/2.1=2 HB3 LYS 80 - QG2 VAL 50 poor 9 65 - 13 - 3.0/8154=3, 3.0/8160=2...(4) HB2 GLU 56 - QG2 VAL 50 lone 7 100 - 7 - HB2 MET 59 - QG2 VAL 50 lone 3 92 - 4 - HB VAL 69 - QG2 VAL 50 lone 3 71 - 4 - HB VAL 67 - QG2 VAL 50 lone 3 89 - 3 - QE MET 59 - QG2 VAL 50 lone 3 85 - 3 - Peak 8158 from cnoeabs.peaks (1.77, 1.07, 21.75 ppm; 4.23 A): 6 out of 10 assignments used, quality = 0.81: HB3 GLU 49 + QG2 VAL 50 OK 45 97 - 47 - 4.2/6634=16, 3.7/8131=9...(13) HB2 LYS 84 + QG2 VAL 50 OK 26 100 - 26 - 2.9/8160=4, 2.9/8160=4...(10) HG2 PRO 11 + QG2 VAL 50 OK 23 95 - 24 - 2.3/8157=2, 6629/3.9=2...(11) HB3 LYS 21 + QG2 VAL 50 OK 18 71 - 26 - 4.6/1643=6, 1.8/8156=5...(9) HG3 ARG 25 + QG2 VAL 50 OK 15 63 - 24 - 4.8/8142=5, 2.9/8157=4...(9) QE MET 76 + QG2 VAL 50 OK 11 89 - 13 - 5.3/8154=3, 3.4/8031=2 HB3 ARG 31 - QG2 VAL 50 lone 8 89 - 8 - 1607/3.9=1 HB2 ARG 31 - QG2 VAL 50 lone 8 89 - 8 - 1607/3.9=1 HB2 ARG 66 - QG2 VAL 50 lone 6 85 - 7 - HB3 LEU 41 - QG2 VAL 50 lone 5 63 - 8 - ~7983=2, ~7984=2 Peak 8159 from cnoeabs.peaks (1.65, 1.07, 21.75 ppm; 4.00 A): 7 out of 17 assignments used, quality = 0.93: HB2 LYS 51 + QG2 VAL 50 OK 40 93 - 43 - 4.0/6647=14, 3.0/8176=5...(14) HG12 ILE 22 + QG2 VAL 50 OK 39 97 - 40 - 4.6/1643=5, 2.1/8176=5...(16) HG LEU 20 + QG2 VAL 50 OK 36 63 - 57 - 2.1/7442=10, 3.0/8156=9...(18) HD3 LYS 84 + QG2 VAL 50 OK 27 95 - 28 - 3.0/8155=4, 3.0/8155=4...(9) HD2 LYS 84 + QG2 VAL 50 OK 27 93 - 28 - 3.0/8155=4, 3.0/8155=4...(9) HB3 LYS 37 + QG2 VAL 50 OK 23 92 - 25 - 4.0/8142=8, 3.0/8153=4...(6) QB ALA 77 + QG2 VAL 50 OK 23 87 - 27 - 4.9/1639=5, 8807=4...(8) HB2 LYS 37 - QG2 VAL 50 OK 21 87 - 24 - 4.0/8142=8, 3.0/8153=4...(4) HB3 MET 76 - QG2 VAL 50 OK 15 81 - 18 - 3.0/8154=4, 1665/4.4=3...(6) HD3 LYS 21 - QG2 VAL 50 OK 12 78 - 15 - 3.6/8156=3, 3.6/8158=3...(5) HD2 LYS 21 - QG2 VAL 50 OK 12 78 - 15 - 3.6/8156=3, 3.6/8158=3...(5) HD3 LYS 26 - QG2 VAL 50 poor 9 89 - 10 - 6.0/1638=1, ~8165=1, 3.0/8155=1 HD2 LYS 26 - QG2 VAL 50 poor 9 87 - 10 - 6.0/1638=1, ~8165=1, 3.0/8155=1 HG3 ARG 66 - QG2 VAL 50 lone 5 83 - 6 - HG2 ARG 66 - QG2 VAL 50 lone 5 78 - 6 - HG LEU 62 - QG2 VAL 50 lone 4 87 - 4 - HG3 ARG 31 - QG2 VAL 50 lone 4 60 - 6 - 2.9/8158=1, 2.9/8158=1 Peak 8160 from cnoeabs.peaks (1.44, 1.07, 21.75 ppm; 3.16 A): 8 out of 8 assignments used, quality = 0.90: HB3 ARG 16 + QG2 VAL 50 OK 58 98 - 59 - 3.5/8155=9, 1.8/1640=8...(26) QB ALA 45 + QG2 VAL 50 OK 31 87 - 36 - 8072=17, 8080/3.9=5...(7) HG LEU 35 + QG2 VAL 50 OK 22 68 - 32 - 2.1/1101=6, 2.1/1109=6...(10) HG2 LYS 84 + QG2 VAL 50 OK 17 95 - 18 - 2.9/8158=3, 3.6/8155=2...(6) HG3 LYS 84 + QG2 VAL 50 OK 17 95 - 18 - 2.9/8158=3, 3.6/8155=2...(6) QB ALA 39 + QG2 VAL 50 OK 17 100 - 18 - 7920/3.9=3, 7937/2.1=2...(4) QB ALA 79 + QG2 VAL 50 OK 12 73 - 16 - ~7106=2, ~2589=2...(8) HG3 LYS 80 + QG2 VAL 50 OK 11 99 - 11 - 3.8/8154=2, ~8165=1, 3.0/8157=1 Peak 8161 from cnoeabs.peaks (2.44, 0.99, 22.95 ppm; 4.93 A): 2 out of 4 assignments used, quality = 0.64: HB VAL 53 + QG1 VAL 50 OK 49 71 - 70 - ~8223=10, ~8224=9...(21) HG3 GLN 71 + QG1 VAL 50 OK 28 63 - 45 - 3.5/8704=6, 3.5/8707=6...(18) HG3 GLU 40 - QG1 VAL 50 poor 10 85 - 12 - 3.0/1646=1, 1.8/1646=1...(4) HG CYS 54 - QG1 VAL 50 lone 8 100 - 8 - 5.7/8267=4, 8183/8185=1 Peak 8162 from cnoeabs.peaks (1.98, 0.99, 22.95 ppm; 3.63 A): 6 out of 15 assignments used, quality = 0.94: HB ILE 19 + QG1 VAL 50 OK 56 100 - 57 - 3.8/8144=11, 338=9...(19) HG12 ILE 19 + QG1 VAL 50 OK 49 100 - 50 - 4.8/8144=9, 3.0/338=6...(18) HB2 LEU 20 + QG1 VAL 50 OK 49 89 - 55 - 3.0/8164=7, 3.1/7441=6...(20) HB2 LYS 21 + QG1 VAL 50 OK 24 100 - 24 - 4.6/1649=5, 453/4.4=3...(7) HG3 PRO 43 + QG1 VAL 50 OK 21 73 - 28 - 2.3/1645=6, 1530/3.2=4...(9) HB2 GLU 75 + QG1 VAL 50 OK 10 99 - 10 - 354=1, 351/8144=1 HG2 GLU 75 - QG1 VAL 50 lone 8 92 - 9 - 8781/1331=1, 8771/8151=1 HB2 GLU 14 - QG1 VAL 50 lone 6 96 - 6 - HB2 GLU 13 - QG1 VAL 50 lone 5 100 - 5 - HB3 GLU 14 - QG1 VAL 50 lone 3 65 - 5 - HG2 GLU 13 - QG1 VAL 50 lone 3 97 - 3 - HB2 ARG 63 - QG1 VAL 50 lone 2 100 - 2 - HB3 ARG 63 - QG1 VAL 50 lone 2 100 - 2 - HB2 ARG 65 - QG1 VAL 50 lone 2 63 - 3 - 4.3/8143=1 HB3 HIS 4 - QG1 VAL 50 lone 1 100 - 1 - Peak 8163 from cnoeabs.peaks (1.91, 0.99, 22.95 ppm; 4.27 A): 8 out of 13 assignments used, quality = 0.94: QE MET 42 + QG1 VAL 50 OK 57 100 - 57 - 8020/2.1=21, 8008/3.2=12...(12) HB2 PRO 43 + QG1 VAL 50 OK 39 100 - 39 - 3.0/1645=7, 8157/2.1=6...(12) HB2 ARG 25 + QG1 VAL 50 OK 33 96 - 34 - 4.0/8145=8, 3.0/7538=5...(12) HB2 GLN 71 + QG1 VAL 50 OK 21 65 - 32 - 3.0/8161=7, 4.6/8704=4...(13) HB ILE 33 + QG1 VAL 50 OK 20 99 - 20 - 8157/2.1=2, 2.1/7741=2...(6) QE MET 82 + QG1 VAL 50 OK 20 92 - 22 - 8919/3.2=5, 8157/2.1=4...(8) HB3 PRO 11 + QG1 VAL 50 OK 19 89 - 22 - ~8158=3, 8157/2.1=2...(8) HB VAL 81 + QG1 VAL 50 OK 17 71 - 23 - 2730/3.2=5, ~8891=4...(10) HB2 GLU 56 - QG1 VAL 50 lone 8 95 - 8 - 8157/2.1=2 HB3 ARG 36 - QG1 VAL 50 lone 7 89 - 8 - 8157/2.1=3 HB2 MET 59 - QG1 VAL 50 lone 5 99 - 5 - HB VAL 67 - QG1 VAL 50 lone 5 99 - 5 - QE MET 59 - QG1 VAL 50 lone 3 63 - 4 - Peak 8164 from cnoeabs.peaks (1.63, 0.99, 22.95 ppm; 3.65 A): 6 out of 11 assignments used, quality = 0.91: HG LEU 20 + QG1 VAL 50 OK 57 99 - 57 - 2.1/7441=8, 2.1/8177=7...(21) HG12 ILE 38 + QG1 VAL 50 OK 42 99 - 43 - 2.1/1331=5, 3.1/8177=4...(16) HB2 LYS 51 + QG1 VAL 50 OK 42 99 - 42 - 1665/4.4=9, 3.0/8185=6...(15) HB3 MET 76 + QG1 VAL 50 OK 15 100 - 15 - ~8154=2, 1665/4.4=2...(4) HD3 LYS 21 + QG1 VAL 50 OK 13 100 - 13 - 3.6/8162=2, 6650/4.4=1 HD2 LYS 21 + QG1 VAL 50 OK 13 100 - 13 - 3.6/8162=2, 6650/4.4=1 HD3 LYS 37 - QG1 VAL 50 lone 9 90 - 10 - 4.8/8151=3 HG2 ARG 66 - QG1 VAL 50 lone 7 100 - 6 - 4.9/8143=1 HG3 ARG 66 - QG1 VAL 50 lone 7 100 - 6 - 4.9/8143=1 HG LEU 62 - QG1 VAL 50 lone 5 100 - 5 - HG3 ARG 31 - QG1 VAL 50 lone 4 99 - 4 - Peak 8165 from cnoeabs.peaks (1.41, 0.99, 22.95 ppm; 4.54 A): 8 out of 8 assignments used, quality = 0.83: HG LEU 35 + QG1 VAL 50 OK 48 96 - 50 - 1093/2.1=10, 3.0/1647=8...(11) QB ALA 48 + QG1 VAL 50 OK 20 65 - 30 - 4.7/8091=11, 4.7/8094=11...(6) HG2 LYS 84 + QG1 VAL 50 OK 16 71 - 22 - ~8158=4, ~8160=3...(8) HG3 LYS 84 + QG1 VAL 50 OK 16 71 - 22 - ~8158=4, ~8160=3...(8) HG2 LYS 80 + QG1 VAL 50 OK 16 97 - 16 - 1.8/8990=3, ~8160=2...(5) QB ALA 61 + QG1 VAL 50 OK 13 93 - 14 - 3.6/8485=2, ~8142=2, 2.1/8445=1 HG3 LYS 26 + QG1 VAL 50 OK 12 100 - 12 - 4.7/1644=3, 738/3.9=1 HG2 LYS 26 + QG1 VAL 50 OK 12 100 - 12 - 4.7/1644=3, 738/3.9=1 Peak 8166 from cnoeabs.peaks (1.45, 3.43, 66.88 ppm; 4.62 A): 4 out of 16 assignments used, quality = 0.98: HB3 ARG 16 + HA VAL 50 OK 84 99 - 85 - 8160/3.2=13, 214/3.0=9...(45) QB ALA 79 + HA VAL 78 OK 62 75 - 83 - 7111/3.6=22, ~7098=15...(19) QB ALA 45 + HA VAL 50 OK 48 92 - 53 - 8072/3.2=19, 8080/3.0=13...(11) HB3 ARG 16 + HA VAL 78 OK 46 96 - 47 - 8832/3.0=5, 1.8/1633=4...(23) QB ALA 79 - HA VAL 50 OK 32 81 - 40 - 2.9/7106=9, 3.6/8141=8...(11) HG3 LYS 80 - HA VAL 78 OK 30 97 - 31 - 5.0/8141=10, 7111/3.6=5...(7) QB ALA 39 - HA VAL 50 OK 30 99 - 30 - 7920/3.0=7, 8160/3.2=4...(11) QB ALA 39 - HA VAL 78 OK 30 95 - 31 - 3.6/2590=3, ~8842=3...(14) QB ALA 45 - HA VAL 78 OK 29 87 - 34 - 8063=7, 8078/1475=3...(14) HG3 LYS 80 - HA VAL 50 OK 27 100 - 27 - 5.0/8141=6, 8160/3.2=3...(7) HG2 LYS 84 - HA VAL 50 OK 27 90 - 30 - 8160/3.2=4, ~8158=3...(11) HG3 LYS 84 - HA VAL 50 OK 27 90 - 30 - 8160/3.2=4, ~8158=3...(11) HG LEU 35 - HA VAL 50 OK 21 60 - 36 - ~1101=5, ~1109=5...(10) HG3 LYS 84 - HA VAL 78 lone 7 85 - 9 - HG2 LYS 84 - HA VAL 78 lone 7 85 - 9 - HG LEU 35 - HA VAL 78 lone 4 55 - 8 - ~7793=2, ~7785=1 Peak 8167 from cnoeabs.peaks (1.66, 3.43, 66.88 ppm; 4.68 A): 2 out of 20 assignments used, quality = 0.97: QB ALA 77 + HA VAL 78 OK 94 97 - 97 - 4.9=85, 7093/3.0=26...(20) HG12 ILE 22 + HA VAL 50 OK 47 100 - 47 - 560/3.6=6, 4.6/1627=4...(19) QB ALA 77 - HA VAL 50 OK 42 100 - 42 - 3.6/7094=9, 8816=6...(13) HB2 LYS 37 - HA VAL 78 OK 31 97 - 33 - 7093/3.0=4, 3.0/2588=3...(15) HB3 LYS 37 - HA VAL 78 OK 31 97 - 32 - 7093/3.0=4, 3.0/2588=3...(15) HB2 LYS 51 - HA VAL 50 OK 30 60 - 50 - 1665/3.6=10, 4.4/6664=10...(19) HD3 LYS 84 - HA VAL 50 OK 28 100 - 28 - 8159/3.2=3, ~8155=3...(11) HD2 LYS 84 - HA VAL 50 OK 28 100 - 28 - ~8155=3, 8159/3.2=3...(11) HB3 LYS 37 - HA VAL 50 OK 27 100 - 27 - ~8151=4, ~8153=3...(10) HB2 LYS 37 - HA VAL 50 OK 26 100 - 26 - ~8151=4, ~8153=3...(9) HB2 LYS 51 - HA VAL 78 OK 18 55 - 32 - 4.0/6645=8, 4.4/6664=7...(9) HG12 ILE 22 - HA VAL 78 OK 17 97 - 17 - ~8858=3, 4.6/1627=2...(5) HD3 LYS 26 - HA VAL 50 OK 16 100 - 16 - ~8165=1, 6.0/1622=1 HD2 LYS 26 - HA VAL 50 OK 16 100 - 16 - ~8165=1, 6.0/1622=1 HB2 LYS 26 - HA VAL 50 OK 12 73 - 16 - ~716=3, 704/3.0=3...(5) HD2 LYS 84 - HA VAL 78 lone 9 97 - 9 - 7093/3.0=1 HD3 LYS 84 - HA VAL 78 lone 9 97 - 9 - 7093/3.0=1 HD3 LYS 26 - HA VAL 78 lone 7 97 - 7 - 7093/3.0=1 HD2 LYS 26 - HA VAL 78 lone 7 97 - 7 - 7093/3.0=1 HB2 LYS 26 - HA VAL 78 lone 4 68 - 6 - 8863/3.6=1 Peak 8168 from cnoeabs.peaks (1.78, 3.43, 66.88 ppm; 5.29 A): 5 out of 20 assignments used, quality = 0.96: HG2 PRO 11 + HA VAL 78 OK 66 97 - 68 - ~8862=7, ~8838=6...(31) HB3 GLU 49 + HA VAL 50 OK 58 100 - 58 - ~6628=13, 6629/3.0=11...(17) HG2 PRO 11 + HA VAL 50 OK 35 100 - 35 - 8158/3.2=5, 6629/3.0=3...(19) HG3 ARG 25 + HA VAL 50 OK 35 89 - 39 - ~655=4, ~645=4...(16) HG2 ARG 25 + HA VAL 50 OK 32 83 - 39 - ~655=4, ~645=4...(16) HB3 LYS 21 - HA VAL 50 OK 29 93 - 32 - 465/3.6=8, 4.6/1627=6...(9) HB2 LYS 84 - HA VAL 50 OK 26 99 - 27 - 8158/3.2=6, ~8160=3...(9) HB3 GLU 49 - HA VAL 78 OK 24 97 - 25 - 4.2/6632=9, 8897/8891=2...(7) HB3 ARG 31 - HA VAL 50 OK 15 99 - 15 - 1607/3.0=2, 8158/3.2=2...(5) HB2 ARG 31 - HA VAL 50 OK 15 99 - 15 - 1607/3.0=2, 8158/3.2=2...(5) QE MET 76 - HA VAL 50 OK 12 99 - 12 - 8158/3.2=3, ~8031=2...(4) HB3 LYS 21 - HA VAL 78 OK 11 88 - 13 - ~8835=3, ~8837=2, 4.6/1627=2 HB2 LYS 84 - HA VAL 78 lone 9 95 - 9 - 2862/4.9=2 HB2 ARG 66 - HA VAL 50 lone 8 99 - 8 - 8158/3.2=1, 6629/3.0=1 QE MET 76 - HA VAL 78 lone 8 96 - 8 - 5.3/8171=1 HG3 ARG 25 - HA VAL 78 lone 8 83 - 9 - 8811/4.9=1 HG2 ARG 25 - HA VAL 78 lone 7 78 - 9 - 8811/4.9=1 HB2 ARG 31 - HA VAL 78 lone 5 96 - 5 - HB3 ARG 31 - HA VAL 78 lone 5 96 - 5 - HB2 ARG 66 - HA VAL 78 lone 4 95 - 4 - Peak 8171 from cnoeabs.peaks (4.04, 3.43, 66.88 ppm; 4.89 A): 5 out of 20 assignments used, quality = 0.99: HA ALA 79 + HA VAL 78 OK 77 91 - 84 - ~7098=17, ~7105=17...(21) HA ILE 33 + HA VAL 78 OK 60 91 - 66 - 1002/3.2=11, 7734/3.2=7...(22) HD3 PRO 11 + HA VAL 78 OK 58 87 - 67 - 8851/3.2=6, ~8838=6...(30) HA ALA 48 + HA VAL 50 OK 49 100 - 50 - 1579/3.6=16, ~6624=13...(9) HA ALA 79 + HA VAL 50 OK 48 96 - 51 - 1579/3.6=10, 3.0/7106=10...(16) HA THR 30 - HA VAL 78 OK 45 91 - 49 - 913/3.2=5, 8851/3.2=5...(19) HA PHE 74 - HA VAL 78 OK 39 83 - 47 - 3.6/2584=8, 2460/3.0=6...(14) HD3 PRO 11 - HA VAL 50 OK 31 92 - 34 - ~8158=3, 6625/3.0=3...(16) HA MET 76 - HA VAL 78 OK 25 55 - 45 - ~7089=11, 7090/3.0=10...(9) HA THR 30 - HA VAL 50 OK 22 96 - 23 - 6641/3.6=5, 3.0/1628=2...(9) HA ILE 33 - HA VAL 50 OK 21 96 - 22 - 6641/3.6=3, 6625/3.0=2...(8) HA ALA 48 - HA VAL 78 OK 20 96 - 20 - 2611/3.6=4, 8113/3.2=3...(7) HA PHE 74 - HA VAL 50 OK 16 89 - 18 - 6641/3.6=3, ~8727=3...(7) HA2 GLY 32 - HA VAL 78 OK 15 73 - 20 - 3.5/2589=5, ~7089=3...(7) HB3 SER 24 - HA VAL 50 OK 13 89 - 15 - 7528/3.2=3, ~7526=2...(6) HA MET 76 - HA VAL 50 OK 13 60 - 21 - 4.3/8816=5, 8154/3.2=3...(7) HA ARG 63 - HA VAL 78 poor 10 82 - 11 - 7110/3.6=2, 7087/3.0=1...(4) HB3 SER 24 - HA VAL 78 lone 6 83 - 7 - HA ARG 63 - HA VAL 50 lone 5 87 - 6 - HA2 GLY 32 - HA VAL 50 lone 5 78 - 6 - Peak 8174 from cnoeabs.peaks (0.76, 3.43, 66.88 ppm; 4.45 A): 6 out of 12 assignments used, quality = 0.99: QG2 ILE 38 + HA VAL 78 OK 66 96 - 68 - 8858/3.2=20, ~8860=13...(18) QD2 LEU 20 + HA VAL 50 OK 62 100 - 62 - 8176/3.2=7, 8177/3.2=7...(24) HG3 LYS 51 + HA VAL 50 OK 53 100 - 53 - 6652/3.6=9, 8176/3.2=5...(26) HG2 LYS 51 + HA VAL 50 OK 53 100 - 53 - 6652/3.6=9, 8176/3.2=5...(26) QG2 ILE 38 + HA VAL 50 OK 52 100 - 52 - 7881/3.2=8, 1307/3.2=6...(21) QD1 ILE 22 + HA VAL 50 OK 48 100 - 48 - 576/3.6=11, 581/3.2=5...(17) QD1 LEU 17 - HA VAL 50 OK 40 73 - 55 - 3.1/8834=7, 7320/3.2=7...(22) HG3 LYS 51 - HA VAL 78 OK 35 97 - 36 - 8858/3.2=6, 5.0/6645=6...(12) HG2 LYS 51 - HA VAL 78 OK 35 97 - 36 - 8858/3.2=6, 5.0/6645=6...(12) QD1 ILE 22 - HA VAL 78 OK 19 97 - 19 - 8858/3.2=4, 4.9/1627=1...(6) QD2 LEU 20 - HA VAL 78 OK 18 97 - 19 - 8858/3.2=4, ~7440=2...(6) QD1 LEU 17 - HA VAL 78 OK 11 68 - 16 - 3.1/8834=2, ~8831=2...(5) Peak 8175 from cnoeabs.peaks (0.76, 2.22, 30.84 ppm; 4.96 A): 5 out of 12 assignments used, quality = 0.99: QD2 LEU 20 + HB VAL 50 OK 74 99 - 75 - 2.1/7422=11, 8176/2.1=10...(20) QG2 ILE 38 + HB VAL 50 OK 62 98 - 63 - 7881/2.1=10, 8177/2.1=7...(19) HG3 LYS 51 + HB VAL 50 OK 62 99 - 63 - 5.0/1637=17, 8176/2.1=8...(19) HG2 LYS 51 + HB VAL 50 OK 62 99 - 63 - 5.0/1637=17, 8176/2.1=7...(19) QD1 ILE 22 + HB VAL 50 OK 54 100 - 54 - 576/4.4=11, 8177/2.1=7...(16) QD1 LEU 17 - HB VAL 50 OK 35 83 - 42 - 7320/2.1=9, 288/3.9=7...(10) QD2 LEU 20 - HB2 ARG 16 OK 31 59 - 52 - ~7300=9, 2.1/7422=8...(19) QD1 LEU 17 - HB2 ARG 16 OK 23 45 - 52 - 4.5/6105=12, 7300/1.8=8...(12) QD1 ILE 22 - HB2 ARG 16 OK 18 62 - 30 - 7498/3.0=5, ~7299=3...(9) QG2 ILE 38 - HB2 ARG 16 OK 18 58 - 31 - 3.2/7901=3, 7886=3...(12) HG2 LYS 51 - HB2 ARG 16 OK 12 59 - 20 - 5.0/6646=5, ~7300=2...(5) HG3 LYS 51 - HB2 ARG 16 OK 12 60 - 20 - 5.0/6646=5, 6115/4.3=1...(5) Peak 8176 from cnoeabs.peaks (0.75, 1.07, 21.75 ppm; 3.94 A): 5 out of 6 assignments used, quality = 0.97: QD2 LEU 20 + QG2 VAL 50 OK 60 96 - 63 - 2.1/7442=9, 3.1/8156=8...(20) QG2 ILE 38 + QG2 VAL 50 OK 50 95 - 53 - 7881=9, 8177/2.1=6...(18) HG3 LYS 51 + QG2 VAL 50 OK 47 97 - 48 - 5.0/6647=11, 8177/2.1=6...(18) HG2 LYS 51 + QG2 VAL 50 OK 46 96 - 48 - 5.0/6647=11, 8177/2.1=6...(18) QD1 ILE 22 + QG2 VAL 50 OK 43 99 - 43 - 576/4.4=7, 8177/2.1=6...(15) QD1 LEU 17 - QG2 VAL 50 OK 42 90 - 46 - 7320=10, 4.5/1638=6...(15) Peak 8177 from cnoeabs.peaks (0.75, 0.99, 22.95 ppm; 3.32 A): 6 out of 7 assignments used, quality = 0.95: QD2 LEU 20 + QG1 VAL 50 OK 48 90 - 53 - 2.1/8164=8, 2.1/7441=7...(20) QG2 ILE 38 + QG1 VAL 50 OK 40 89 - 45 - 1307=6, 7881/2.1=6...(18) QD1 ILE 22 + QG1 VAL 50 OK 39 97 - 40 - 581=5, 576/4.4=5...(15) HG3 LYS 51 + QG1 VAL 50 OK 36 92 - 40 - 3.0/8164=5, 5.0/6648=4...(18) HG2 LYS 51 + QG1 VAL 50 OK 36 90 - 40 - 3.0/8164=5, 5.0/6648=4...(18) QD1 LEU 20 + QG1 VAL 50 OK 33 63 - 52 - 2.1/8164=8, 7441=6...(20) QD1 LEU 17 - QG1 VAL 50 OK 29 96 - 31 - 7320/2.1=7, 3.9/8151=4...(10) Peak 8178 from cnoeabs.peaks (1.64, 2.22, 30.84 ppm; 5.15 A): 4 out of 36 assignments used, quality = 0.95: HG LEU 20 + HB VAL 50 OK 59 81 - 74 - 2.1/7422=11, 8164/2.1=11...(19) HB2 LYS 51 + HB VAL 50 OK 59 99 - 59 - 4.0/1637=23, 8164/2.1=8...(14) HG12 ILE 22 + HB VAL 50 OK 45 87 - 52 - 4.6/1637=7, ~8177=6...(16) HG12 ILE 38 + HB VAL 50 OK 44 76 - 58 - 2.1/7901=8, 8164/2.1=8...(17) QB ALA 77 - HB VAL 50 OK 24 71 - 34 - 4.9/1633=6, 3.6/7095=6...(10) HD3 LYS 84 - HB VAL 50 OK 24 83 - 28 - ~8155=4, 8159/2.1=4...(12) HB3 MET 76 - HB VAL 50 OK 24 93 - 25 - ~8154=5, 1665/4.4=4...(7) HD2 LYS 84 - HB VAL 50 OK 23 81 - 28 - ~8155=4, 8159/2.1=4...(12) HB3 LYS 37 - HB VAL 50 OK 22 78 - 28 - ~8151=6, ~8153=4...(10) HG LEU 20 - HB2 ARG 16 OK 20 43 - 47 - ~7300=10, 2.1/7422=8...(14) HB2 LYS 37 - HB VAL 50 OK 19 71 - 26 - ~8151=6, ~8153=4...(8) HD3 LYS 84 - HB2 ARG 16 OK 17 45 - 39 - ~212=4, ~7296=4...(14) HD2 LYS 84 - HB2 ARG 16 OK 17 43 - 39 - ~212=4, ~7296=4...(14) HD3 LYS 21 - HB VAL 50 OK 15 92 - 17 - 8164/2.1=2, ~8164=2...(6) HD2 LYS 21 - HB VAL 50 OK 15 92 - 17 - 8164/2.1=2, ~8164=2...(6) HB3 LYS 37 - HB2 ARG 16 OK 13 42 - 30 - ~207=3, 3.0/1192=2...(16) HG12 ILE 22 - HB2 ARG 16 OK 12 48 - 25 - ~7498=4, ~7300=4...(8) HB2 LYS 37 - HB2 ARG 16 OK 11 37 - 30 - ~207=3, 3.0/1192=2...(16) HB2 LYS 51 - HB2 ARG 16 OK 11 60 - 18 - 4.0/6646=7, ~7300=1, 9015/3.0=1 HD3 LYS 26 - HB VAL 50 OK 10 73 - 14 - ~8165=2, 8159/2.1=1...(6) HB3 MET 76 - HB2 ARG 16 OK 10 53 - 19 - 3.0/1631=3, ~2529=2...(8) HD2 LYS 26 - HB VAL 50 poor 10 71 - 14 - ~8165=2, 8159/2.1=1...(6) HG12 ILE 38 - HB2 ARG 16 poor 10 40 - 24 - 2.1/7901=4, ~7299=3...(10) HG3 ARG 66 - HB VAL 50 lone 9 95 - 9 - 8164/2.1=1, ~8164=1, 6650/4.4=1 HG2 ARG 66 - HB VAL 50 lone 9 92 - 9 - 8164/2.1=1, ~8164=1, 6650/4.4=1 QB ALA 77 - HB2 ARG 16 poor 9 37 - 23 - 3.6/7095=5, 4.9/1633=3...(9) HG LEU 62 - HB VAL 50 lone 7 97 - 8 - 6650/4.4=1, 8164/2.1=1 HG3 ARG 31 - HB VAL 50 lone 6 78 - 8 - ~8158=1 HD3 LYS 26 - HB2 ARG 16 poor 6 38 - 15 - ~212=2, ~7296=1...(4) HD2 LYS 26 - HB2 ARG 16 poor 6 37 - 15 - ~212=2, ~7296=1...(4) HG LEU 62 - HB2 ARG 16 lone 4 57 - 7 - ~8719=1 HD2 LYS 21 - HB2 ARG 16 lone 3 52 - 6 - HD3 LYS 21 - HB2 ARG 16 lone 3 52 - 6 - HG3 ARG 66 - HB2 ARG 16 lone 2 54 - 4 - HG2 ARG 66 - HB2 ARG 16 lone 2 52 - 4 - HG3 ARG 31 - HB2 ARG 16 lone 2 42 - 4 - Peak 8179 from cnoeabs.peaks (7.17, 3.52, 60.33 ppm; 4.98 A): 6 out of 6 assignments used, quality = 0.58: H LYS 37 + HA LYS 51 OK 20 83 - 24 - 4.0/1666=3, 7829/4.0=2...(11) QD PHE 74 + HA LYS 51 OK 15 78 - 19 - 8257/1801=3, 8757/4.0=3...(6) H ARG 25 + HA LYS 51 OK 13 95 - 13 - 7379/7385=4, 6259/6683=1...(6) HD2 HIS 23 + HA LYS 51 OK 11 96 - 12 - 7379/7385=5, 7415/4.0=1 HZ PHE 74 + HA LYS 51 OK 11 81 - 14 - 8257/1801=3, 7379/7385=2...(4) QD TYR 60 + HA LYS 51 OK 11 100 - 11 - ~8790=3, 8257/1801=2 Peak 8180 from cnoeabs.peaks (7.80, 1.30, 29.24 ppm; 4.78 A): 6 out of 8 assignments used, quality = 0.74: H ILE 19 + HD2 LYS 51 OK 27 68 - 40 - 8181/3.0=9, 8181/3.0=9...(11) H ILE 19 + HD3 LYS 51 OK 27 68 - 40 - 8181/3.0=9, 8181/3.0=9...(11) HE1 HIS 23 + HD2 LYS 51 OK 23 100 - 23 - 8181/3.0=8, 8181/3.0=8...(4) HE1 HIS 23 + HD3 LYS 51 OK 23 100 - 23 - 8181/3.0=8, 8181/3.0=8...(4) H GLU 49 + HD2 LYS 51 OK 11 65 - 16 - 6620/6.2=7, 3.6/1581=5...(4) H GLU 49 + HD3 LYS 51 OK 10 65 - 16 - 6620/6.2=7, 3.6/1581=5...(4) H ASP 73 - HD2 LYS 51 lone 5 65 - 7 - 6642/6.2=3 H ASP 73 - HD3 LYS 51 lone 5 65 - 7 - 6642/6.2=3 Peak 8181 from cnoeabs.peaks (7.80, 2.71, 41.80 ppm; 4.51 A): 4 out of 4 assignments used, quality = 0.53: H ILE 19 + HE3 LYS 51 OK 19 76 - 24 - 8180/3.0=6, 8180/3.0=6...(6) H ILE 19 + HE2 LYS 51 OK 19 76 - 24 - 8180/3.0=6, 8180/3.0=6...(6) HE1 HIS 23 + HE3 LYS 51 OK 16 100 - 16 - 8180/3.0=5, 8180/3.0=5...(4) HE1 HIS 23 + HE2 LYS 51 OK 16 100 - 16 - 8180/3.0=5, 8180/3.0=5...(4) Peak 8182 from cnoeabs.peaks (3.33, 0.76, 24.64 ppm; 5.11 A): 6 out of 12 assignments used, quality = 0.90: HB3 CYS 54 + HG3 LYS 51 OK 51 81 - 63 - 1807/4.0=27, 1.8/8271=10...(12) HB3 CYS 54 + HG2 LYS 51 OK 51 81 - 63 - 1807/4.0=27, 1.8/8271=9...(12) HB3 HIS 23 + HG3 LYS 51 OK 21 95 - 22 - 4.0/6230=4, 7504=3...(8) HB2 HIS 23 + HG3 LYS 51 OK 21 95 - 22 - 4.0/6230=4, 7504=3...(8) HB2 HIS 23 + HG2 LYS 51 OK 21 94 - 22 - 4.0/6230=4, 7504=3...(8) HB3 HIS 23 + HG2 LYS 51 OK 21 94 - 22 - 4.0/6230=4, 7504=3...(8) HB2 HIS 23 - QD2 LEU 20 OK 18 59 - 30 - 384/3.8=12, 4.0/6230=6...(5) HB3 HIS 23 - QD2 LEU 20 OK 18 59 - 30 - 384/3.8=12, 4.0/6230=6...(5) HB3 CYS 54 - QD2 LEU 20 OK 17 47 - 37 - 3.9/8268=6, 1.8/8271=6...(12) HD3 ARG 66 - HG3 LYS 51 OK 12 98 - 11 - 1663/4.0=3, 2261/3.0=1 HD3 ARG 66 - HG2 LYS 51 OK 12 98 - 11 - 1663/4.0=3, 2261/3.0=1 HD3 ARG 66 - QD2 LEU 20 OK 11 63 - 17 - 385/3.8=5, 2260/2.1=2...(6) Peak 8183 from cnoeabs.peaks (2.44, 3.52, 60.33 ppm; 4.77 A): 3 out of 4 assignments used, quality = 0.87: HG CYS 54 + HA LYS 51 OK 67 99 - 68 - 3.4/1807=33, 3.4/1801=30...(6) HB VAL 53 + HA LYS 51 OK 49 81 - 61 - 4.5/6695=27, 4.0/6683=25...(12) HG3 GLN 71 + HA LYS 51 OK 25 73 - 34 - ~8710=5, 3.5/1660=3...(16) HG3 GLU 40 - HA LYS 51 lone 7 76 - 9 - 8272/1807=2, 8269/1801=2 Peak 8185 from cnoeabs.peaks (1.00, 3.52, 60.33 ppm; 3.94 A): 4 out of 6 assignments used, quality = 0.97: QG2 ILE 19 + HA LYS 51 OK 70 100 - 70 - 7385=29, 7376/3.0=15...(17) HG13 ILE 22 + HA LYS 51 OK 59 99 - 60 - 568/3.0=10, 2.1/1655=6...(26) QG1 VAL 50 + HA LYS 51 OK 54 97 - 56 - 6648/3.0=11, ~1637=10...(15) HG13 ILE 38 + HA LYS 51 OK 44 96 - 46 - 6648/3.0=5, 8187/3.0=5...(23) QD1 LEU 29 - HA LYS 51 lone 10 100 - 10 - 6648/3.0=2, 901/3.6=1 QG2 VAL 69 - HA LYS 51 lone 4 63 - 6 - 8194/3.6=1 Peak 8186 from cnoeabs.peaks (0.99, 1.64, 31.95 ppm; 5.09 A): 4 out of 18 assignments used, quality = 0.99: QG2 ILE 19 + HB2 LYS 51 OK 84 99 - 85 - 7385/3.0=37, 7376/4.0=20...(21) HG13 ILE 38 + HB2 LYS 51 OK 73 100 - 73 - 8187/1.8=10, 1321/3.0=7...(30) QG1 VAL 50 + HB2 LYS 51 OK 68 100 - 68 - 4.4/1665=17, 8164=10...(20) HG13 ILE 22 + HB2 LYS 51 OK 62 89 - 71 - 568/4.0=11, 8185/3.0=10...(24) HG13 ILE 38 - HB3 LYS 37 OK 41 59 - 69 - 1318/4.1=35, ~8987=9...(19) QG2 ILE 19 - HB3 MET 76 OK 33 97 - 34 - 7384/3.0=9, 9058/1.8=4...(11) QG1 VAL 50 - HB3 MET 76 OK 29 98 - 29 - ~8154=5, 4.4/1665=4...(9) QG1 VAL 50 - HB3 LYS 37 OK 22 59 - 36 - 8151/3.0=9, 6498/4.1=5...(12) HG13 ILE 22 - HB3 MET 76 OK 19 84 - 23 - 4.6/1665=4, 570/1.8=3...(8) QG2 ILE 19 - HB3 LYS 37 OK 19 57 - 33 - 6498/4.1=6, 7383/3.0=4...(13) HG13 ILE 38 - HB3 MET 76 OK 19 98 - 19 - 7455/4.0=2, ~2534=1, 3.1/1669=1 QD1 LEU 29 - HB2 LYS 51 OK 15 99 - 15 - 6648/4.0=2, 8187/1.8=2...(4) QD1 LEU 29 - HB3 LYS 37 OK 15 57 - 26 - ~7644=5, 6498/4.1=4...(7) HG13 ILE 22 - HB3 LYS 37 OK 14 47 - 30 - 6498/4.1=6, ~580=2...(16) QD1 LEU 29 - HB3 MET 76 OK 10 97 - 11 - 7624/3.0=2, ~7628=1 QG2 VAL 69 - HB2 LYS 51 lone 9 89 - 10 - 8194/4.4=3, 8187/1.8=1 QG2 VAL 69 - HB3 MET 76 poor 9 84 - 10 - ~8876=1, 8620/3.0=1 QG2 VAL 69 - HB3 LYS 37 lone 5 47 - 10 - 6498/4.1=2, ~8606=1, 8616/8337=1 Peak 8187 from cnoeabs.peaks (0.99, 1.32, 31.95 ppm; 4.72 A): 4 out of 7 assignments used, quality = 0.99: QG2 ILE 19 + HB3 LYS 51 OK 79 99 - 80 - 7385/3.0=32, 7403=20...(19) HG13 ILE 38 + HB3 LYS 51 OK 66 100 - 66 - 1321/3.0=7, 1321/3.0=7...(30) QG1 VAL 50 + HB3 LYS 51 OK 61 100 - 61 - 4.4/1677=22, 8164/1.8=10...(17) HG13 ILE 22 + HB3 LYS 51 OK 56 87 - 65 - 568/4.0=9, 8185/3.0=9...(24) QD1 LEU 29 - HB3 LYS 51 OK 12 99 - 12 - 6648/4.0=2, 901/4.4=2 QG2 VAL 69 - HB3 LYS 51 lone 7 90 - 7 - 8194/4.4=3 QG1 VAL 81 - HB3 LYS 51 lone 6 60 - 9 - 8194/4.4=5 Peak 8188 from cnoeabs.peaks (0.99, 2.71, 41.80 ppm; 4.57 A): 4 out of 12 assignments used, quality = 0.95: QG2 ILE 19 + HE3 LYS 51 OK 59 100 - 59 - 7385/5.7=17, 7403/3.0=11...(10) QG2 ILE 19 + HE2 LYS 51 OK 59 100 - 59 - 7385/5.7=17, 7403/3.0=11...(10) HG13 ILE 38 + HE3 LYS 51 OK 47 100 - 48 - 1321/3.7=5, 1321/3.7=5...(24) HG13 ILE 38 + HE2 LYS 51 OK 47 100 - 48 - 1321/3.7=5, 1321/3.7=5...(24) HG13 ILE 22 - HE3 LYS 51 OK 37 95 - 39 - 574/3.7=5, 574/3.7=5...(19) HG13 ILE 22 - HE2 LYS 51 OK 37 94 - 39 - 574/3.7=5, 574/3.7=5...(19) QG1 VAL 50 - HE3 LYS 51 OK 32 100 - 32 - 4.4/1743=6, 8177/3.7=5...(7) QG1 VAL 50 - HE2 LYS 51 OK 32 100 - 32 - 4.4/1743=6, 8177/3.7=5...(7) QD1 LEU 29 - HE3 LYS 51 lone 6 100 - 6 - QD1 LEU 29 - HE2 LYS 51 lone 6 100 - 6 - QG2 VAL 69 - HE3 LYS 51 lone 3 81 - 4 - QG2 VAL 69 - HE2 LYS 51 lone 3 81 - 4 - Peak 8195 from cnoeabs.peaks (1.15, 3.81, 46.61 ppm; 5.24 A): 2 out of 4 assignments used, quality = 0.97: QG2 THR 55 + HA3 GLY 52 OK 87 100 - 87 - 2.1/1765=32, ~1759=24...(13) QG2 VAL 53 + HA3 GLY 52 OK 75 100 - 75 - 6689/3.6=24, ~8199=16...(17) HB2 LEU 17 - HA3 GLY 52 OK 40 96 - 42 - 8201/1.8=9, 6689/3.6=7...(13) HG3 ARG 16 - HA3 GLY 52 OK 11 76 - 14 - 6689/3.6=5, 8193/3.0=3 Peak 8196 from cnoeabs.peaks (0.96, 3.81, 46.61 ppm; 4.09 A): 4 out of 4 assignments used, quality = 0.58: QG1 VAL 81 + HA3 GLY 52 OK 28 100 - 28 - 8202/3.6=11, 8194/3.0=8...(6) QG2 VAL 81 + HA3 GLY 52 OK 21 83 - 26 - 8202/3.6=8, 8194/3.0=5...(7) QG1 VAL 69 + HA3 GLY 52 OK 15 100 - 15 - 8202/3.6=5, 8194/3.0=4, ~8194=3 QG2 VAL 69 + HA3 GLY 52 OK 12 92 - 13 - 8202/3.6=4, 8194/3.0=4, ~8194=3 Peak 8197 from cnoeabs.peaks (0.95, 3.87, 46.61 ppm; 4.24 A): 4 out of 4 assignments used, quality = 0.64: QG2 VAL 81 + HA2 GLY 52 OK 31 98 - 32 - 8202/3.6=8, ~8194=5...(8) QG1 VAL 81 + HA2 GLY 52 OK 31 95 - 33 - 8202/3.6=11, 8194/3.0=8...(7) QG1 VAL 69 + HA2 GLY 52 OK 17 99 - 17 - 8202/3.6=5, 8194/3.0=4...(4) QG2 VAL 69 + HA2 GLY 52 OK 10 68 - 15 - 8202/3.6=4, 8194/3.0=4, ~8194=3 Peak 8199 from cnoeabs.peaks (3.56, 3.87, 46.61 ppm; 5.40 A): 2 out of 2 assignments used, quality = 0.78: HA VAL 53 + HA2 GLY 52 OK 66 97 - 69 - 3.6/6697=13, 3.2/8201=12...(19) HA GLU 13 + HA2 GLY 52 OK 34 98 - 34 - 6687/3.6=10, 7267=6...(11) Peak 8201 from cnoeabs.peaks (1.15, 3.87, 46.61 ppm; 5.11 A): 3 out of 4 assignments used, quality = 0.98: QG2 THR 55 + HA2 GLY 52 OK 86 100 - 87 - 2.1/1759=30, ~1765=24...(15) QG2 VAL 53 + HA2 GLY 52 OK 75 100 - 76 - 6689/3.6=23, 3.2/8199=20...(19) HB2 LEU 17 + HA2 GLY 52 OK 46 96 - 48 - 8195/1.8=7, 6689/3.6=7...(19) HG3 ARG 16 - HA2 GLY 52 OK 13 76 - 17 - 6689/3.6=4, 8193/3.0=2...(5) Peak 8205 from cnoeabs.peaks (0.95, 3.57, 66.65 ppm; 3.47 A): 3 out of 4 assignments used, quality = 0.95: QG2 VAL 81 + HA VAL 53 OK 75 98 - 77 - 8903=30, 8905/3.2=14...(28) QG1 VAL 81 + HA VAL 53 OK 70 95 - 75 - 2.1/8903=21, 8901/3.2=14...(25) QG1 VAL 69 + HA VAL 53 OK 33 99 - 33 - 8903=8, 8215/3.2=4...(11) QG2 VAL 69 - HA VAL 53 OK 20 68 - 29 - 2.1/8903=6, 8202/3.0=3...(11) Peak 8206 from cnoeabs.peaks (1.67, 3.57, 66.65 ppm; 3.44 A): 6 out of 11 assignments used, quality = 0.91: QB ALA 77 + HA VAL 53 OK 74 100 - 74 - 8817=39, 8807/3.2=17...(14) HB2 LYS 37 + HA VAL 53 OK 23 100 - 23 - 8228/3.2=3, 8220/3.2=3...(9) HB3 LYS 37 + HA VAL 53 OK 23 100 - 23 - 8228/3.2=3, 8220/3.2=3...(9) HG12 ILE 22 + HA VAL 53 OK 20 98 - 20 - 8228/3.2=3, 8220/3.2=2...(9) HD2 LYS 84 + HA VAL 53 OK 13 99 - 13 - 8228/3.2=2, 8220/3.2=2, ~8228=1 HD3 LYS 84 + HA VAL 53 OK 13 99 - 13 - 8228/3.2=2, 8220/3.2=2, ~8228=1 HD2 LYS 26 - HA VAL 53 lone 10 100 - 10 - 8228/3.2=1, 8220/3.2=1 HD3 LYS 26 - HA VAL 53 lone 10 100 - 10 - 8228/3.2=1, 8220/3.2=1 HG3 ARG 63 - HA VAL 53 lone 7 68 - 10 - 1.8/1774=2, 4.7/1772=2 HD3 LYS 80 - HA VAL 53 lone 5 60 - 9 - 3.5/8207=1, 8904/8903=1 HB2 LYS 26 - HA VAL 53 lone 5 85 - 6 - Peak 8207 from cnoeabs.peaks (2.06, 3.57, 66.65 ppm; 5.47 A): 4 out of 13 assignments used, quality = 0.95: HG3 GLU 56 + HA VAL 53 OK 74 89 - 83 - 3.0/1774=23, 8315=22...(20) HG2 PRO 43 + HA VAL 53 OK 48 100 - 48 - 2.3/8209=11, ~6681=7...(17) HG3 GLU 13 + HA VAL 53 OK 46 93 - 49 - 128=12, 1.8/121=12...(10) HB3 PRO 43 + HA VAL 53 OK 38 87 - 43 - 3.0/8209=10, ~6681=6...(15) HB3 GLU 13 - HA VAL 53 OK 36 60 - 60 - 3.0/128=11, 3.0/121=10...(12) HB2 LYS 80 - HA VAL 53 OK 35 97 - 36 - 4.7/8242=12, 8813/8817=3...(11) HB3 GLU 40 - HA VAL 53 OK 22 85 - 25 - 4.0/8242=7, 2.9/8210=5...(7) HB3 LYS 26 - HA VAL 53 OK 17 99 - 17 - 3.7/8206=2, 3.7/8206=2...(5) HB2 GLU 72 - HA VAL 53 OK 12 99 - 12 - ~8239=2, ~6680=1, ~8695=1 HG LEU 41 - HA VAL 53 OK 12 89 - 13 - ~8231=3, ~8217=3, ~8222=1 HB3 ARG 25 - HA VAL 53 OK 10 73 - 14 - 8813/8817=2, ~8227=1, 1.8/1773=1 HB3 ARG 65 - HA VAL 53 lone 9 100 - 9 - 3.0/8210=1 HB3 MET 27 - HA VAL 53 lone 5 63 - 7 - 6751/6742=1 Peak 8208 from cnoeabs.peaks (2.24, 3.57, 66.65 ppm; 5.24 A): 5 out of 7 assignments used, quality = 1.00: HB VAL 78 + HA VAL 53 OK 90 99 - 91 - ~8218=16, ~8230=16...(26) HG2 GLN 71 + HA VAL 53 OK 87 100 - 87 - 1.8/1777=16, 3.5/1766=11...(28) HB2 ARG 16 + HA VAL 53 OK 81 95 - 85 - 3.5/8957=21, 195=18...(28) HB VAL 50 + HA VAL 53 OK 74 92 - 81 - 3.0/8209=14, ~8161=13...(27) HG2 GLU 56 + HA VAL 53 OK 73 90 - 81 - 3.0/1774=22, 1.8/8315=20...(20) HB2 PRO 11 - HA VAL 53 OK 28 97 - 29 - ~8566=3, 8238/3.2=3...(13) HG2 GLU 72 - HA VAL 53 lone 5 68 - 7 - 3.0/8207=1 Peak 8209 from cnoeabs.peaks (3.44, 3.57, 66.65 ppm; 4.73 A): 3 out of 3 assignments used, quality = 0.99: HA VAL 78 + HA VAL 53 OK 88 96 - 92 - 4.9/8817=24, 8223/3.2=18...(29) HA VAL 50 + HA VAL 53 OK 76 100 - 77 - 6681/3.0=15, 8223/3.2=14...(27) HD3 PRO 43 + HA VAL 53 OK 51 99 - 51 - 6681/3.0=8, 8224/3.2=8...(16) Peak 8210 from cnoeabs.peaks (3.85, 3.57, 66.65 ppm; 5.58 A): 4 out of 6 assignments used, quality = 0.96: HA GLU 56 + HA VAL 53 OK 63 71 - 89 - 3.0/1772=28, 3.6/6742=27...(18) HA2 GLY 52 + HA VAL 53 OK 63 85 - 74 - 8199=27, 6697/3.6=12...(19) HA GLN 71 + HA VAL 53 OK 47 65 - 72 - 3.9/1777=13, ~2391=10...(15) HA GLU 40 + HA VAL 53 OK 40 90 - 44 - 4.5/7928=11, 3.0/8242=8...(12) HA3 GLY 58 - HA VAL 53 OK 31 90 - 34 - 4.8/8236=24, 8359/1772=4...(6) HA ARG 65 - HA VAL 53 lone 8 97 - 8 - Peak 8211 from cnoeabs.peaks (1.67, 2.47, 31.35 ppm; 4.64 A): 3 out of 18 assignments used, quality = 0.96: QB ALA 77 + HB VAL 53 OK 88 100 - 88 - 8817/3.0=35, 8807/2.1=32...(12) HB2 LYS 37 + HG3 GLN 71 OK 46 94 - 50 - 7847/3.5=15, ~7847=10...(12) HB3 LYS 37 + HG3 GLN 71 OK 46 94 - 49 - 7847/3.5=15, ~7847=10...(11) HB3 LYS 37 - HB VAL 53 OK 43 100 - 43 - 8228/2.1=6, 8220/2.1=6...(15) HB2 LYS 37 - HB VAL 53 OK 43 100 - 43 - 8228/2.1=6, 8220/2.1=6...(15) QB ALA 77 - HG3 GLN 71 OK 40 94 - 43 - 8815=9, 8814/1.8=6...(12) HG12 ILE 22 - HB VAL 53 OK 35 100 - 35 - ~7498=6, 8228/2.1=5...(9) HD2 LYS 84 - HB VAL 53 OK 24 100 - 24 - 8228/2.1=3, 8220/2.1=3...(9) HD3 LYS 84 - HB VAL 53 OK 24 100 - 24 - 8228/2.1=3, 8220/2.1=3...(9) HD2 LYS 84 - HG3 GLN 71 OK 19 94 - 20 - 8689/3.5=3, 8687/3.5=3...(6) HD3 LYS 84 - HG3 GLN 71 OK 19 94 - 20 - 8689/3.5=3, 8687/3.5=3...(6) HD3 LYS 26 - HB VAL 53 OK 16 100 - 15 - 8228/2.1=2, 8206/3.0=2...(8) HD2 LYS 26 - HB VAL 53 OK 16 100 - 15 - 8228/2.1=2, 8206/3.0=2...(8) HD3 LYS 26 - HG3 GLN 71 OK 15 94 - 16 - 8689/3.5=3, 8687/3.5=2...(6) HD2 LYS 26 - HG3 GLN 71 OK 15 94 - 16 - 8689/3.5=2, 8687/3.5=2...(6) HG12 ILE 22 - HG3 GLN 71 OK 11 93 - 12 - 8689/3.5=2, 8687/3.5=2...(5) HB2 LYS 26 - HB VAL 53 lone 7 76 - 9 - 8228/2.1=1, 8220/2.1=1...(4) HB2 LYS 26 - HG3 GLN 71 lone 3 67 - 4 - Peak 8212 from cnoeabs.peaks (0.96, 2.47, 31.35 ppm; 4.35 A): 2 out of 12 assignments used, quality = 0.96: QG1 VAL 81 + HB VAL 53 OK 89 100 - 89 - 8901/2.1=27, 8893=16...(25) QG2 VAL 81 + HB VAL 53 OK 61 73 - 83 - 8903/3.0=18, ~8901=17...(18) HG13 ILE 38 - HG3 GLN 71 OK 42 57 - 73 - ~7867=17, ~7865=13...(14) QG1 VAL 50 - HB VAL 53 OK 40 60 - 67 - 8232/2.1=9, ~8223=8...(20) QG2 VAL 69 - HB VAL 53 OK 38 97 - 39 - 8232/2.1=6, ~8215=5...(13) QG1 VAL 81 - HG3 GLN 71 OK 34 94 - 36 - 8893=6, 8886/3.5=3...(12) QG1 VAL 69 - HB VAL 53 OK 34 98 - 35 - 8205/3.0=5, 8202/4.0=5...(12) HG13 ILE 38 - HB VAL 53 OK 23 65 - 35 - ~7898=7, 2.1/8701=6...(10) QG1 VAL 50 - HG3 GLN 71 OK 20 52 - 39 - 8161=4, 3.2/1775=4...(18) QG2 VAL 81 - HG3 GLN 71 OK 20 64 - 31 - 2.1/8893=5, 4.1/7166=3...(12) QG1 VAL 69 - HG3 GLN 71 OK 13 90 - 14 - 8621/3.9=3 QG2 VAL 69 - HG3 GLN 71 OK 12 88 - 13 - 8617/3.9=4, 8707/3.5=1 Peak 8213 from cnoeabs.peaks (1.28, 2.47, 31.35 ppm; 4.71 A): 3 out of 12 assignments used, quality = 0.99: QG2 VAL 78 + HB VAL 53 OK 90 100 - 90 - 8218/2.1=24, 8230/2.1=23...(24) QG2 VAL 78 + HG3 GLN 71 OK 76 94 - 81 - 8849=14, 2.1/8850=13...(31) HG2 LYS 37 + HG3 GLN 71 OK 47 93 - 50 - ~7846=8, ~7847=7...(14) HD3 LYS 51 - HB VAL 53 OK 37 83 - 45 - 8230/2.1=6, ~8233=6...(13) HD2 LYS 51 - HB VAL 53 OK 36 81 - 44 - 8230/2.1=6, ~8233=6...(13) HG2 LYS 37 - HB VAL 53 OK 34 100 - 34 - 8218/2.1=7, 8230/2.1=7...(11) QG2 THR 30 - HG3 GLN 71 OK 32 94 - 34 - 2348/5.0=7, 920/3.5=4...(12) QG2 THR 30 - HB VAL 53 OK 29 100 - 29 - 8218/2.1=6, 8230/2.1=5...(8) QG2 THR 70 - HG3 GLN 71 OK 20 73 - 27 - 4.0/2388=15, 7663/3.0=4...(5) HD3 LYS 51 - HG3 GLN 71 OK 19 73 - 26 - ~8710=4, 8706/3.5=3...(8) HD2 LYS 51 - HG3 GLN 71 OK 18 71 - 26 - ~8710=4, 8706/3.5=3...(8) QG2 THR 70 - HB VAL 53 OK 16 83 - 19 - 4.0/2388=9, 8647/2396=2...(4) Peak 8214 from cnoeabs.peaks (0.75, 2.47, 31.35 ppm; 4.68 A): 4 out of 14 assignments used, quality = 0.95: QG2 ILE 38 + HG3 GLN 71 OK 59 79 - 75 - ~7867=15, ~7866=12...(17) HG3 LYS 51 + HB VAL 53 OK 53 92 - 58 - 8233/2.1=9, 8216/2.1=7...(17) HG2 LYS 51 + HB VAL 53 OK 52 90 - 58 - 8233/2.1=9, ~8233=7...(17) QD1 LEU 17 + HB VAL 53 OK 46 96 - 48 - 290/2.1=12, ~298=8...(10) QG2 ILE 38 - HB VAL 53 OK 38 89 - 43 - 7881/2.1=9, 3.2/8701=6...(11) QD2 LEU 20 - HB VAL 53 OK 36 90 - 39 - ~8972=8, 8973/2.1=7...(7) QD1 ILE 22 - HB VAL 53 OK 36 97 - 36 - 7498/2.1=9, 8216/2.1=5...(9) HG3 LYS 51 - HG3 GLN 71 OK 25 83 - 30 - ~8710=5, 4.0/8183=4...(12) HG2 LYS 51 - HG3 GLN 71 OK 24 81 - 30 - ~8710=5, 4.0/8183=4...(12) QD1 LEU 20 - HB VAL 53 OK 22 63 - 36 - 8972/2.1=7, ~8233=6...(7) QD1 ILE 22 - HG3 GLN 71 OK 12 89 - 14 - ~8704=1, ~8689=1 QD2 LEU 20 - HG3 GLN 71 OK 11 81 - 14 - ~7865=2, ~7422=1 QD1 LEU 17 - HG3 GLN 71 poor 9 87 - 10 - 290/1784=1, 7328/8701=1 QD1 LEU 20 - HG3 GLN 71 poor 6 54 - 11 - ~7865=2, 7422/1.8=1 Peak 8215 from cnoeabs.peaks (0.94, 1.16, 24.25 ppm; 3.10 A): 3 out of 3 assignments used, quality = 0.89: QG2 VAL 81 + QG2 VAL 53 OK 70 100 - 70 - 8905=24, 2.1/8901=16...(19) QG1 VAL 81 + QG2 VAL 53 OK 53 81 - 66 - 8901=18, 2.1/8905=16...(19) QG1 VAL 69 + QG2 VAL 53 OK 22 93 - 23 - 8905=5, 8903/3.2=3...(6) Peak 8216 from cnoeabs.peaks (0.76, 1.16, 24.25 ppm; 4.46 A): 5 out of 6 assignments used, quality = 0.97: HG3 LYS 51 + QG2 VAL 53 OK 57 99 - 58 - 8233/2.1=9, 8973=7...(16) HG2 LYS 51 + QG2 VAL 53 OK 57 99 - 58 - 8233/2.1=9, 8973=7...(16) QD1 LEU 17 + QG2 VAL 53 OK 48 81 - 59 - 2.1/298=11, 2.1/282=11...(12) QG2 ILE 38 + QG2 VAL 53 OK 47 99 - 48 - 7881/2.1=10, ~7898=6...(13) QD2 LEU 20 + QG2 VAL 53 OK 47 99 - 47 - 2.1/8972=11, 8973=9...(10) QD1 ILE 22 - QG2 VAL 53 OK 37 100 - 37 - 7498/2.1=8, 2.1/8220=4...(11) Peak 8217 from cnoeabs.peaks (0.88, 1.16, 24.25 ppm; 3.48 A): 3 out of 7 assignments used, quality = 0.67: QG1 VAL 78 + QG2 VAL 53 OK 47 65 - 72 - 2.1/8218=19, 3.2/8223=13...(20) QD1 ILE 19 + QG2 VAL 53 OK 22 99 - 22 - 2.1/1786=5, 372/2.1=3...(9) QD1 ILE 33 + QG2 VAL 53 OK 19 65 - 29 - 2.1/1786=5, 8231/2.1=3...(11) QD1 LEU 41 - QG2 VAL 53 lone 9 90 - 10 - 7974/8218=2, 8231/2.1=1 QD2 LEU 41 - QG2 VAL 53 lone 8 97 - 8 - ~8231=2, 7979/8218=2 QD1 LEU 62 - QG2 VAL 53 lone 4 99 - 4 - QD2 LEU 62 - QG2 VAL 53 lone 4 93 - 4 - Peak 8218 from cnoeabs.peaks (1.27, 1.16, 24.25 ppm; 3.09 A): 5 out of 7 assignments used, quality = 0.82: QG2 VAL 78 + QG2 VAL 53 OK 65 100 - 66 - 8230/2.1=15, 2.1/8217=11...(22) HG2 LYS 37 + QG2 VAL 53 OK 19 100 - 19 - 8230/2.1=4, 3.0/8220=2...(6) QG2 THR 30 + QG2 VAL 53 OK 15 99 - 15 - 8230/2.1=3, 4.0/1782=2...(5) HD3 LYS 51 + QG2 VAL 53 OK 14 65 - 21 - 8230/2.1=4, 3.0/8216=3...(9) HD2 LYS 51 + QG2 VAL 53 OK 13 63 - 21 - 8230/2.1=4, 3.0/8216=3...(9) QG2 THR 70 - QG2 VAL 53 lone 5 95 - 5 - 8230/2.1=1 HG2 LYS 21 - QG2 VAL 53 lone 2 71 - 2 - Peak 8219 from cnoeabs.peaks (1.45, 1.16, 24.25 ppm; 4.43 A): 3 out of 8 assignments used, quality = 0.93: HB3 ARG 16 + QG2 VAL 53 OK 71 99 - 72 - 8229/2.1=10, 205/3.2=10...(29) QB ALA 45 + QG2 VAL 53 OK 55 89 - 62 - 8072/2.1=18, 8066/2.1=10...(14) QB ALA 39 + QG2 VAL 53 OK 44 99 - 44 - 7941=11, 7928/3.2=9...(12) HG2 LYS 84 - QG2 VAL 53 OK 20 93 - 21 - 8229/2.1=4, ~8229=3...(6) HG3 LYS 84 - QG2 VAL 53 OK 20 93 - 21 - 8229/2.1=4, ~8229=3...(6) HG3 LYS 80 - QG2 VAL 53 OK 19 100 - 20 - 8229/2.1=2, 8898/8901=2...(6) QB ALA 79 - QG2 VAL 53 OK 19 76 - 25 - 2.9/8246=5, 7941=3...(7) HG LEU 35 - QG2 VAL 53 lone 6 65 - 10 - 8229/2.1=2, 7443/8972=1 Peak 8220 from cnoeabs.peaks (1.67, 1.16, 24.25 ppm; 3.75 A): 4 out of 11 assignments used, quality = 0.94: QB ALA 77 + QG2 VAL 53 OK 83 100 - 83 - 8808=27, 8807/2.1=25...(16) HB3 LYS 37 + QG2 VAL 53 OK 32 100 - 32 - 8228/2.1=5, 3.0/8218=5...(11) HB2 LYS 37 + QG2 VAL 53 OK 32 100 - 32 - 8228/2.1=5, 3.0/8218=5...(11) HG12 ILE 22 + QG2 VAL 53 OK 25 98 - 25 - 8228/2.1=4, ~7498=4...(9) HD2 LYS 84 - QG2 VAL 53 OK 18 99 - 18 - 8228/2.1=3, 8206/3.2=2...(8) HD3 LYS 84 - QG2 VAL 53 OK 18 99 - 18 - 8228/2.1=3, 8206/3.2=2...(8) HD2 LYS 26 - QG2 VAL 53 OK 11 100 - 11 - 8228/2.1=2, 8206/3.2=1, ~8228=1 HD3 LYS 26 - QG2 VAL 53 OK 11 100 - 11 - 8228/2.1=2, 8206/3.2=1, ~8228=1 HD3 LYS 80 - QG2 VAL 53 lone 6 60 - 10 - 3.0/8219=2, 8904/8905=1 HB2 LYS 26 - QG2 VAL 53 lone 6 85 - 7 - 8228/2.1=1 HG3 ARG 63 - QG2 VAL 53 lone 4 68 - 6 - ~1774=1 Peak 8221 from cnoeabs.peaks (1.92, 1.16, 24.25 ppm; 3.21 A): 4 out of 14 assignments used, quality = 0.95: QE MET 42 + QG2 VAL 53 OK 66 99 - 67 - 8019=27, 8020/2.1=15...(14) HB VAL 81 + QG2 VAL 53 OK 59 90 - 65 - 2.1/8901=17, 2.1/8905=16...(17) HB2 GLU 56 + QG2 VAL 53 OK 44 100 - 44 - 1841/3.2=6, ~1774=5...(18) QE MET 82 + QG2 VAL 53 OK 30 99 - 31 - 2795/2.1=4, 3.4/1784=3...(13) HB ILE 33 - QG2 VAL 53 OK 28 92 - 31 - 3.2/8217=4, 3.0/1786=4...(12) HB2 PRO 43 - QG2 VAL 53 OK 22 99 - 22 - 3.0/8223=4, ~8224=2...(7) HB3 ARG 36 - QG2 VAL 53 OK 16 99 - 16 - 3.0/7814=3, 1841/3.2=2...(5) HB2 MET 59 - QG2 VAL 53 OK 13 92 - 14 - 4.1/8378=3, 3.0/8380=2...(5) HB VAL 69 - QG2 VAL 53 OK 12 71 - 17 - 2.1/8215=5, ~8232=2...(7) QE MET 59 - QG2 VAL 53 OK 12 85 - 14 - 8378=5, 3.4/8380=2...(4) HB3 LYS 80 - QG2 VAL 53 poor 9 65 - 13 - 4.7/8896=5, 3.0/8219=1 HB2 ARG 25 - QG2 VAL 53 lone 7 100 - 7 - 4.0/8247=2 HB3 PRO 11 - QG2 VAL 53 lone 6 68 - 9 - 8566/2.1=1, 1.8/8234=1 HB VAL 67 - QG2 VAL 53 lone 3 89 - 3 - Peak 8222 from cnoeabs.peaks (2.10, 1.16, 24.25 ppm; 5.49 A): 5 out of 10 assignments used, quality = 0.95: HB2 MET 82 + QG2 VAL 53 OK 53 96 - 56 - 4.0/8908=15, ~2771=7...(14) HB3 GLU 13 + QG2 VAL 53 OK 48 92 - 52 - 3.0/1783=12, ~1789=9...(10) HB ILE 38 + QG2 VAL 53 OK 48 100 - 48 - ~7881=9, ~7898=8...(12) HB3 MET 82 + QG2 VAL 53 OK 43 81 - 53 - 4.0/8908=15, 2771/2.1=7...(14) HB3 PRO 43 + QG2 VAL 53 OK 31 68 - 46 - 3.0/8223=9, ~8224=7...(14) HB3 GLU 75 - QG2 VAL 53 OK 28 97 - 29 - 4.0/8249=7, ~9008=5...(7) QE MET 27 - QG2 VAL 53 OK 26 99 - 27 - 7566/6721=4, 7567/4.0=3...(10) HB2 LEU 41 - QG2 VAL 53 OK 23 97 - 23 - 3.1/8217=4, 7969/8218=4...(6) HG3 GLU 13 - QG2 VAL 53 OK 22 57 - 38 - 4.1/1783=11, ~121=8...(7) HB2 MET 27 - QG2 VAL 53 lone 6 71 - 8 - 2.8/8382=1, 2.8/8382=1 Peak 8223 from cnoeabs.peaks (3.42, 1.16, 24.25 ppm; 3.24 A): 3 out of 3 assignments used, quality = 0.94: HA VAL 78 + QG2 VAL 53 OK 79 100 - 79 - 8834=20, 3.2/8218=12...(28) HA VAL 50 + QG2 VAL 53 OK 58 99 - 59 - 8834=14, 8224/2.1=9...(23) HD3 PRO 43 + QG2 VAL 53 OK 29 99 - 29 - 8224/2.1=5, 6681/4.0=3...(10) Peak 8224 from cnoeabs.peaks (3.43, 1.09, 21.31 ppm; 3.85 A): 2 out of 3 assignments used, quality = 0.96: HA VAL 78 + QG1 VAL 53 OK 87 100 - 87 - 8223/2.1=20, 3.0/8251=16...(24) HA VAL 50 + QG1 VAL 53 OK 68 100 - 68 - 8223/2.1=15, 6681/4.0=8...(26) HD3 PRO 43 - QG1 VAL 53 OK 41 100 - 41 - 8223/2.1=7, 8209/3.2=5...(17) Peak 8225 from cnoeabs.peaks (2.75, 1.09, 21.31 ppm; 5.49 A): 3 out of 3 assignments used, quality = 0.80: HB2 PHE 74 + QG1 VAL 53 OK 71 97 - 73 - 2.4/8254=19, 4.4/8253=14...(15) HB3 ASN 28 + QG1 VAL 53 OK 20 100 - 20 - 3.5/8253=4, 4.3/8250=3...(6) HE3 LYS 21 + QG1 VAL 53 OK 13 97 - 13 - 7903/7898=2, 5557/8254=1...(6) Peak 8227 from cnoeabs.peaks (1.91, 1.09, 21.31 ppm; 3.70 A): 4 out of 13 assignments used, quality = 0.97: QE MET 42 + QG1 VAL 53 OK 73 100 - 73 - 8019/2.1=23, 8020=18...(16) HB VAL 81 + QG1 VAL 53 OK 59 83 - 71 - ~8901=13, 8902/2.1=12...(17) HB2 GLU 56 + QG1 VAL 53 OK 50 99 - 51 - 1841/3.2=9, ~1774=8...(17) HB ILE 33 + QG1 VAL 53 OK 44 97 - 46 - 3.2/8231=7, 4.0/8253=6...(17) QE MET 82 - QG1 VAL 53 OK 33 97 - 34 - 2795/2.1=6, 8925/4.3=4...(13) HB2 PRO 43 - QG1 VAL 53 OK 28 100 - 28 - 3.0/8224=6, 4.1/8252=4...(9) HB3 ARG 36 - QG1 VAL 53 OK 18 96 - 19 - 1841/3.2=3, ~1774=3...(6) HB VAL 69 - QG1 VAL 53 OK 16 60 - 26 - 2.1/8232=5, 2.1/8232=4...(9) HB3 PRO 11 - QG1 VAL 53 OK 12 78 - 15 - 3.0/8240=2, 1.8/8238=2...(4) HB2 MET 59 - QG1 VAL 53 OK 11 97 - 12 - 4.6/8252=3, ~8380=2...(4) HB2 ARG 25 - QG1 VAL 53 OK 11 99 - 11 - 4.0/8254=4 QE MET 59 - QG1 VAL 53 OK 10 76 - 13 - 8378/2.1=5, ~8380=2 HB VAL 67 - QG1 VAL 53 lone 5 95 - 5 - Peak 8228 from cnoeabs.peaks (1.67, 1.09, 21.31 ppm; 3.15 A): 6 out of 11 assignments used, quality = 0.89: QB ALA 77 + QG1 VAL 53 OK 70 100 - 70 - 8807=26, 8817/3.2=17...(13) HB3 LYS 37 + QG1 VAL 53 OK 23 100 - 24 - 3.0/8230=3, 8220/2.1=3...(10) HB2 LYS 37 + QG1 VAL 53 OK 23 100 - 23 - 3.0/8230=3, 8220/2.1=3...(10) HG12 ILE 22 + QG1 VAL 53 OK 18 98 - 19 - 2.1/8233=4, 3.2/8235=3...(7) HD2 LYS 84 + QG1 VAL 53 OK 13 99 - 13 - 3.0/8229=2, 3.0/8229=2...(5) HD3 LYS 84 + QG1 VAL 53 OK 13 99 - 13 - 3.0/8229=2, 3.0/8229=2...(5) HD2 LYS 26 - QG1 VAL 53 lone 8 100 - 8 - 8220/2.1=1, 8206/3.2=1 HD3 LYS 26 - QG1 VAL 53 lone 8 100 - 8 - 8220/2.1=1, 8206/3.2=1 HB2 LYS 26 - QG1 VAL 53 lone 5 85 - 5 - HG3 ARG 63 - QG1 VAL 53 lone 3 68 - 5 - HD3 LYS 80 - QG1 VAL 53 lone 3 60 - 5 - 3.0/8229=1 Peak 8229 from cnoeabs.peaks (1.43, 1.09, 21.31 ppm; 4.41 A): 5 out of 8 assignments used, quality = 0.80: HB3 ARG 16 + QG1 VAL 53 OK 52 76 - 69 - 3.5/7303=9, 8219/2.1=8...(22) QB ALA 39 + QG1 VAL 53 OK 31 98 - 32 - 7928/3.2=9, 7941/2.1=9...(6) HG2 LYS 84 + QG1 VAL 53 OK 18 100 - 18 - 3.0/8228=3, 3.0/8228=3...(6) HG3 LYS 84 + QG1 VAL 53 OK 18 100 - 18 - 3.0/8228=3, 3.0/8228=3...(6) HG3 LYS 80 + QG1 VAL 53 OK 11 83 - 13 - 8219/2.1=2, ~8207=1 HG LEU 35 - QG1 VAL 53 poor 10 96 - 10 - 7781/1016=2, 7443/7442=1 HG2 LYS 26 - QG1 VAL 53 poor 7 71 - 10 - 3.0/8228=2, 3.0/8228=2...(4) HG3 LYS 26 - QG1 VAL 53 poor 7 71 - 10 - 3.0/8228=2, 3.0/8228=2...(4) Peak 8230 from cnoeabs.peaks (1.28, 1.09, 21.31 ppm; 3.11 A): 5 out of 7 assignments used, quality = 0.88: QG2 VAL 78 + QG1 VAL 53 OK 74 100 - 74 - 8857=21, 8218/2.1=16...(24) HG2 LYS 37 + QG1 VAL 53 OK 21 100 - 21 - 8218/2.1=5, 3.0/8228=3...(7) HD3 LYS 51 + QG1 VAL 53 OK 18 76 - 24 - 3.0/8233=5, 3.0/8233=5...(9) HD2 LYS 51 + QG1 VAL 53 OK 18 73 - 24 - 3.0/8233=5, 3.0/8233=5...(9) QG2 THR 30 + QG1 VAL 53 OK 17 100 - 17 - 8218/2.1=4, 3.2/7647=2...(4) QG2 THR 70 - QG1 VAL 53 lone 5 89 - 6 - 8218/2.1=1 HG2 LYS 21 - QG1 VAL 53 lone 2 60 - 4 - 3.6/8225=1 Peak 8231 from cnoeabs.peaks (0.91, 1.09, 21.31 ppm; 3.48 A): 4 out of 5 assignments used, quality = 0.89: QG1 VAL 78 + QG1 VAL 53 OK 72 100 - 72 - 2.1/8230=18, 8850/2.1=10...(19) QD1 ILE 33 + QG1 VAL 53 OK 39 100 - 39 - 5.0/8253=4, 1040=4...(16) QD1 ILE 19 + QG1 VAL 53 OK 26 85 - 30 - 3.2/348=3, 372=3...(10) QD1 LEU 41 + QG1 VAL 53 OK 13 97 - 14 - 7974/8230=2, ~8217=1, 8217/2.1=1 QD1 LEU 62 - QG1 VAL 53 lone 4 83 - 5 - Peak 8232 from cnoeabs.peaks (0.97, 1.09, 21.31 ppm; 3.55 A): 5 out of 7 assignments used, quality = 0.94: QG1 VAL 81 + QG1 VAL 53 OK 71 95 - 75 - 8901/2.1=20, ~8905=10...(22) QG1 VAL 50 + QG1 VAL 53 OK 48 87 - 55 - 3.2/8224=8, 8161/2.1=8...(20) QG2 VAL 69 + QG1 VAL 53 OK 32 100 - 31 - 8616/8235=6, ~8215=3...(11) HG13 ILE 38 + QG1 VAL 53 OK 25 90 - 27 - 2.1/7898=6, 3.1/7881=6...(8) QG2 ILE 19 + QG1 VAL 53 OK 24 76 - 31 - 3.2/8231=4, 348=4...(12) QG1 VAL 69 - QG1 VAL 53 OK 22 83 - 27 - 8614/8235=5, 8202/4.0=3...(11) QD1 LEU 29 - QG1 VAL 53 poor 9 76 - 11 - 4.4/8250=1 Peak 8233 from cnoeabs.peaks (0.76, 1.09, 21.31 ppm; 3.25 A): 6 out of 6 assignments used, quality = 0.90: HG3 LYS 51 + QG1 VAL 53 OK 38 100 - 38 - 7445=5, 1.8/7445=4...(15) HG2 LYS 51 + QG1 VAL 53 OK 38 100 - 38 - 7445=5, 1.8/7445=4...(15) QG2 ILE 38 + QG1 VAL 53 OK 36 100 - 36 - 7881=8, 3.2/7898=4...(12) QD2 LEU 20 + QG1 VAL 53 OK 31 100 - 31 - 7445=5, 8973/2.1=4...(8) QD1 ILE 22 + QG1 VAL 53 OK 25 100 - 25 - 7498=3, 2.1/8228=3...(9) QD1 LEU 17 + QG1 VAL 53 OK 21 71 - 30 - 290/2.1=5, 3.1/1791=5...(10) Peak 8234 from cnoeabs.peaks (2.24, 1.16, 24.25 ppm; 4.78 A): 5 out of 7 assignments used, quality = 1.00: HB VAL 78 + QG2 VAL 53 OK 85 92 - 93 - 2.1/8218=24, 4.0/8249=23...(23) HG2 GLN 71 + QG2 VAL 53 OK 81 97 - 84 - 1.8/1784=13, ~1790=10...(27) HG2 GLU 56 + QG2 VAL 53 OK 66 98 - 67 - ~8315=11, 8314/3.2=11...(19) HB2 ARG 16 + QG2 VAL 53 OK 62 83 - 75 - 1.8/8219=12, ~8229=10...(24) HB VAL 50 + QG2 VAL 53 OK 58 78 - 74 - 3.0/8223=16, ~8161=13...(21) HB2 PRO 11 - QG2 VAL 53 OK 28 100 - 28 - ~8566=3, 8238/2.1=3...(11) HG3 GLU 49 - QG2 VAL 53 OK 26 68 - 38 - 4.0/8123=10, 3.0/1784=6...(10) Peak 8235 from cnoeabs.peaks (0.42, 1.09, 21.31 ppm; 4.05 A): 2 out of 2 assignments used, quality = 0.72: QB ALA 57 + QG1 VAL 53 OK 68 100 - 68 - 8339=24, 8805/8807=11...(14) QG2 ILE 22 + QG1 VAL 53 OK 13 57 - 23 - 3.0/8233=5, 3.2/8228=4...(8) Peak 8236 from cnoeabs.peaks (0.44, 3.57, 66.65 ppm; 6.10 A): 1 out of 1 assignment used, quality = 0.71: QB ALA 57 + HA VAL 53 OK 71 90 - 79 - 2.9/6742=33, 8235/3.2=28...(12) Peak 8238 from cnoeabs.peaks (2.24, 1.09, 21.31 ppm; 4.54 A): 5 out of 7 assignments used, quality = 1.00: HB VAL 78 + QG1 VAL 53 OK 86 96 - 90 - 2.1/8230=23, 2.1/8231=22...(20) HG2 GLN 71 + QG1 VAL 53 OK 83 99 - 84 - 1.8/1790=13, ~1784=10...(29) HB2 ARG 16 + QG1 VAL 53 OK 66 89 - 75 - 1.8/8229=14, 3.5/7303=10...(24) HB VAL 50 + QG1 VAL 53 OK 62 85 - 73 - 3.0/8224=13, ~8161=12...(22) HG2 GLU 56 + QG1 VAL 53 OK 56 96 - 58 - ~8315=10, 8314/3.2=9...(18) HB2 PRO 11 - QG1 VAL 53 OK 26 99 - 26 - 1.8/8566=3, 3.0/8240=3...(9) HG3 GLU 49 - QG1 VAL 53 OK 20 60 - 33 - 3.0/1790=5, 4.0/8239=5...(9) Peak 8239 from cnoeabs.peaks (3.96, 1.09, 21.31 ppm; 4.62 A): 4 out of 6 assignments used, quality = 0.98: HA CYS 54 + QG1 VAL 53 OK 77 100 - 77 - 8264=28, 3.0/6703=22...(14) HA LEU 17 + QG1 VAL 53 OK 55 99 - 56 - 253/2.1=9, 3.0/1791=7...(13) HA GLU 49 + QG1 VAL 53 OK 55 100 - 55 - 8123/2.1=13, 1588/2.1=9...(15) HA ARG 16 + QG1 VAL 53 OK 49 73 - 67 - 3.0/8229=11, 5.2/7303=7...(23) HA LYS 37 - QG1 VAL 53 OK 34 87 - 40 - 3.0/8228=5, 3.0/8228=5...(11) HA GLU 72 - QG1 VAL 53 OK 26 93 - 27 - ~2396=7, ~6992=5...(7) Peak 8240 from cnoeabs.peaks (4.02, 1.09, 21.31 ppm; 4.20 A): 7 out of 10 assignments used, quality = 0.95: HA PHE 74 + QG1 VAL 53 OK 59 99 - 60 - 3.0/8225=14, 3.7/8254=12...(12) HA ILE 33 + QG1 VAL 53 OK 48 95 - 51 - 3.0/8253=9, 7720/2.1=7...(16) HA THR 30 + QG1 VAL 53 OK 35 95 - 37 - 7647=7, 3.2/8230=4...(13) HA3 GLY 44 + QG1 VAL 53 OK 31 97 - 32 - 3.6/1793=9, 4.9/8072=7...(6) HD3 PRO 11 + QG1 VAL 53 OK 19 97 - 19 - 3.0/8566=2, 3.0/8238=2...(4) HA ALA 79 + QG1 VAL 53 OK 19 95 - 20 - ~8246=4, ~8219=2...(7) HA2 GLY 32 + QG1 VAL 53 OK 18 100 - 18 - 3.5/8253=8, 4.9/1000=3 HA ALA 61 - QG1 VAL 53 lone 10 99 - 10 - 8341/8235=2 HA ALA 48 - QG1 VAL 53 poor 9 83 - 11 - 3.6/8131=4 HA ARG 63 - QG1 VAL 53 lone 9 99 - 9 - ~1772=2 Peak 8241 from cnoeabs.peaks (7.97, 3.57, 66.65 ppm; 5.95 A): 2 out of 2 assignments used, quality = 0.76: H THR 55 + HA VAL 53 OK 68 78 - 86 - 6707/3.6=32, 6714=27...(13) H TYR 60 + HA VAL 53 OK 27 90 - 29 - 8245/3.2=9, 8244/3.0=7...(6) Peak 8242 from cnoeabs.peaks (8.38, 3.57, 66.65 ppm; 4.62 A): 3 out of 3 assignments used, quality = 0.93: H ALA 57 + HA VAL 53 OK 72 85 - 85 - 6742=29, 2.9/8236=20...(16) H VAL 81 + HA VAL 53 OK 64 100 - 64 - 4.0/8903=22, 8896/3.2=15...(12) H GLU 40 + HA VAL 53 OK 32 97 - 33 - 3.6/7928=9, 8248/3.2=5...(10) Peak 8243 from cnoeabs.peaks (7.16, 2.47, 31.35 ppm; 6.05 A): 5 out of 10 assignments used, quality = 0.95: QD PHE 74 + HB VAL 53 OK 68 96 - 72 - ~8225=22, 8254/2.1=19...(13) HZ PHE 74 + HB VAL 53 OK 48 97 - 50 - ~8253=16, 8254/2.1=14...(6) QD PHE 74 + HG3 GLN 71 OK 36 87 - 41 - 8662/3.9=20, 8663/5.0=12...(6) H ARG 25 + HB VAL 53 OK 34 100 - 34 - 8247/2.1=8, 8254/2.1=7...(7) QD TYR 60 + HB VAL 53 OK 30 97 - 31 - 8247/2.1=7, 8254/2.1=6...(6) H ARG 25 - HG3 GLN 71 OK 24 94 - 25 - 8662/3.9=5, 8663/5.0=4...(5) HZ PHE 74 - HG3 GLN 71 OK 23 88 - 26 - 8662/3.9=11, 8663/5.0=5...(6) QD TYR 60 - HG3 GLN 71 OK 18 88 - 21 - 8662/3.9=4, 4.5/8244=3...(6) HD2 HIS 23 - HB VAL 53 OK 16 100 - 16 - 8247/2.1=3, 8254/2.1=3...(4) HD2 HIS 23 - HG3 GLN 71 OK 11 94 - 12 - 8662/3.9=2, 8663/5.0=2 Peak 8244 from cnoeabs.peaks (7.98, 2.47, 31.35 ppm; 5.02 A): 5 out of 6 assignments used, quality = 0.86: H ALA 77 + HB VAL 53 OK 63 78 - 80 - ~8817=21, ~8807=21...(11) H GLY 44 + HB VAL 53 OK 28 85 - 33 - 8252/2.1=8, 4.6/1781=7...(6) H TYR 60 + HB VAL 53 OK 27 100 - 27 - 8245/2.1=8, 8241/3.0=7...(4) H ALA 77 + HG3 GLN 71 OK 19 69 - 27 - 2.9/8815=8, ~8814=4...(10) H TYR 60 + HG3 GLN 71 OK 13 93 - 14 - 6789/3.9=4, 6792/3.0=1 H GLY 44 - HG3 GLN 71 lone 7 75 - 9 - 4.6/1781=2 Peak 8245 from cnoeabs.peaks (7.97, 1.16, 24.25 ppm; 4.83 A): 4 out of 4 assignments used, quality = 0.87: H ALA 77 + QG2 VAL 53 OK 56 68 - 82 - 2.9/8808=25, 4.6/8249=20...(12) H THR 55 + QG2 VAL 53 OK 39 60 - 65 - 6707/4.3=17, 8241/3.2=16...(13) H TYR 60 + QG2 VAL 53 OK 32 98 - 32 - 8241/3.2=6, 8244/2.1=6...(7) H GLY 44 + QG2 VAL 53 OK 27 76 - 36 - 4.6/1787=9, 8252/2.1=7...(8) Peak 8246 from cnoeabs.peaks (7.26, 1.16, 24.25 ppm; 6.12 A): 4 out of 5 assignments used, quality = 0.91: H ILE 33 + QG2 VAL 53 OK 56 100 - 56 - 8253/2.1=13, ~7720=10...(12) H ALA 79 + QG2 VAL 53 OK 55 71 - 78 - 4.6/8249=30, 4.3/8218=24...(13) QE PHE 74 + QG2 VAL 53 OK 47 73 - 64 - ~8254=18, 8253/2.1=18...(6) HD22 ASN 28 + QG2 VAL 53 OK 16 99 - 16 - ~8225=6, 8253/2.1=4 HE ARG 63 - QG2 VAL 53 lone 8 99 - 8 - 8253/2.1=1 Peak 8247 from cnoeabs.peaks (7.16, 1.16, 24.25 ppm; 5.15 A): 5 out of 5 assignments used, quality = 0.89: QD PHE 74 + QG2 VAL 53 OK 61 99 - 62 - 8254/2.1=19, ~8225=17...(10) HZ PHE 74 + QG2 VAL 53 OK 41 99 - 42 - 8254/2.1=14, ~8253=13...(7) H ARG 25 + QG2 VAL 53 OK 29 100 - 29 - 8254/2.1=7, 6259/4.0=4...(6) QD TYR 60 + QG2 VAL 53 OK 24 92 - 26 - 8254/2.1=6, 4.5/8245=6...(7) HD2 HIS 23 + QG2 VAL 53 OK 12 100 - 11 - 8254/2.1=3, 8243/2.1=2 Peak 8248 from cnoeabs.peaks (8.37, 1.16, 24.25 ppm; 4.46 A): 3 out of 4 assignments used, quality = 0.94: H VAL 81 + QG2 VAL 53 OK 73 99 - 74 - 8896=22, 4.0/8901=19...(13) H ALA 57 + QG2 VAL 53 OK 71 96 - 74 - 6742/3.2=19, ~8235=19...(21) H GLU 40 + QG2 VAL 53 OK 30 87 - 34 - 3.6/7941=7, 8242/3.2=5...(12) H LEU 29 - QG2 VAL 53 poor 8 65 - 12 - 4.5/1782=3, 8250/2.1=3 Peak 8249 from cnoeabs.peaks (8.59, 1.16, 24.25 ppm; 4.70 A): 2 out of 2 assignments used, quality = 0.89: H VAL 78 + QG2 VAL 53 OK 86 98 - 88 - 8831=25, 8251/2.1=22...(17) H GLU 75 + QG2 VAL 53 OK 20 60 - 34 - 8251/2.1=12, 4.5/8247=8...(8) Peak 8250 from cnoeabs.peaks (8.37, 1.09, 21.31 ppm; 4.81 A): 4 out of 4 assignments used, quality = 0.93: H ALA 57 + QG1 VAL 53 OK 75 99 - 76 - 2.9/8235=33, 6742/3.2=23...(13) H VAL 81 + QG1 VAL 53 OK 54 96 - 56 - 8896/2.1=19, 8242/3.2=12...(12) H GLU 40 + QG1 VAL 53 OK 26 78 - 33 - 8248/2.1=7, 3.6/8229=7...(8) H LEU 29 + QG1 VAL 53 OK 14 76 - 19 - 4.3/8225=4, 4.5/1788=3...(5) Peak 8251 from cnoeabs.peaks (8.61, 1.09, 21.31 ppm; 4.33 A): 2 out of 2 assignments used, quality = 0.92: H VAL 78 + QG1 VAL 53 OK 84 99 - 85 - 3.6/8807=23, 8249/2.1=22...(16) H GLU 75 + QG1 VAL 53 OK 47 93 - 50 - 4.6/8225=11, 4.5/8254=11...(13) Peak 8252 from cnoeabs.peaks (7.99, 1.09, 21.31 ppm; 4.87 A): 3 out of 3 assignments used, quality = 0.94: H ALA 77 + QG1 VAL 53 OK 87 99 - 87 - 2.9/8807=30, 8799=21...(16) H GLY 44 + QG1 VAL 53 OK 38 100 - 38 - 4.6/1793=9, 6574/4.3=7...(11) H TYR 60 + QG1 VAL 53 OK 30 97 - 30 - 8245/2.1=6, 8244/2.1=5...(7) Peak 8253 from cnoeabs.peaks (7.25, 1.09, 21.31 ppm; 4.02 A): 4 out of 5 assignments used, quality = 0.82: QE PHE 74 + QG1 VAL 53 OK 52 95 - 55 - 2.2/8254=16, 2.2/8254=12...(11) H ILE 33 + QG1 VAL 53 OK 39 98 - 40 - 6396=7, 3.0/8240=5...(13) HE ARG 16 + QG1 VAL 53 OK 28 71 - 40 - 2.9/7303=9, 2.9/7297=8...(10) HD22 ASN 28 + QG1 VAL 53 OK 12 100 - 12 - 3.5/8225=3, 8353/8235=1...(4) HE ARG 63 - QG1 VAL 53 lone 4 89 - 4 - Peak 8254 from cnoeabs.peaks (7.16, 1.09, 21.31 ppm; 3.33 A): 4 out of 5 assignments used, quality = 0.70: QD PHE 74 + QG1 VAL 53 OK 41 96 - 44 - 2.2/8253=9, 2.4/8225=8...(11) HZ PHE 74 + QG1 VAL 53 OK 30 97 - 31 - 2.2/8253=9, 5.8/8225=5...(10) H ARG 25 + QG1 VAL 53 OK 16 100 - 16 - 8247/2.1=2, 6259/4.0=2 QD TYR 60 + QG1 VAL 53 OK 14 97 - 14 - 8823/8807=2, 4.5/8252=2...(5) HD2 HIS 23 - QG1 VAL 53 lone 6 100 - 6 - Peak 8255 from cnoeabs.peaks (7.24, 3.96, 63.83 ppm; 3.72 A): 0 out of 4 assignments used, low quality = 0.45: QE PHE 74 - HA CYS 54 OK 38 100 - 38 - 2.2/8256=12, 2.2/8256=10...(8) H ILE 33 - HA CYS 54 OK 11 73 - 15 - 7691/3.6=8, 8353/1800=1...(4) HE ARG 16 - HA CYS 54 lone 7 97 - 7 - HD22 ASN 28 - HA CYS 54 lone 5 85 - 6 - 8353/1800=2, 7564/7556=2 Peak 8256 from cnoeabs.peaks (7.16, 3.96, 63.83 ppm; 4.00 A): 4 out of 5 assignments used, quality = 0.70: QD PHE 74 + HA CYS 54 OK 40 96 - 42 - 2.2/8255=23, 8257/3.0=5...(8) HZ PHE 74 + HA CYS 54 OK 35 97 - 36 - 2.2/8255=23, 8257/3.0=5...(6) QD TYR 60 + HA CYS 54 OK 14 97 - 15 - 8352/1800=4, 8257/3.0=3...(5) H ARG 25 + HA CYS 54 OK 11 100 - 11 - 7565/7556=3, 8257/3.0=2...(4) HD2 HIS 23 - HA CYS 54 lone 5 100 - 4 - Peak 8257 from cnoeabs.peaks (7.17, 2.91, 26.64 ppm; 5.31 A): 5 out of 6 assignments used, quality = 0.82: QD PHE 74 + HB2 CYS 54 OK 43 85 - 51 - ~8255=19, 8256/3.0=17...(11) HZ PHE 74 + HB2 CYS 54 OK 40 87 - 46 - ~8255=19, 8256/3.0=14...(6) QD TYR 60 + HB2 CYS 54 OK 26 100 - 26 - 8256/3.0=6, 4.5/8419=4...(8) H LYS 37 + HB2 CYS 54 OK 17 76 - 23 - 3.0/1803=4, 8179/1801=3...(8) H ARG 25 + HB2 CYS 54 OK 14 97 - 14 - 8256/3.0=5, 7565/7561=3 HD2 HIS 23 - HB2 CYS 54 lone 8 98 - 8 - 8256/3.0=2, 8179/1801=2 Peak 8262 from cnoeabs.peaks (2.44, 3.96, 63.83 ppm; 4.51 A): 2 out of 4 assignments used, quality = 0.96: HG CYS 54 + HA CYS 54 OK 93 100 - 93 - 4.7=90, ~6706=14...(4) HB VAL 53 + HA CYS 54 OK 38 65 - 58 - 2.1/8264=22, ~6703=13...(7) HG3 GLU 40 - HA CYS 54 OK 22 89 - 24 - 8269/3.0=4, 8272/3.0=4...(8) HG3 GLN 71 - HA CYS 54 OK 12 57 - 21 - 6701/3.0=5, 8277/3.6=4...(7) Peak 8263 from cnoeabs.peaks (2.09, 3.96, 63.83 ppm; 3.94 A): 5 out of 9 assignments used, quality = 0.81: QE MET 27 + HA CYS 54 OK 67 100 - 67 - 7556=27, 7582/1800=16...(10) HB ILE 38 + HA CYS 54 OK 20 90 - 22 - 8270/3.0=4, 2.1/8266=3...(10) HB3 GLU 75 + HA CYS 54 OK 12 78 - 15 - 4.0/7034=3, 3.0/8772=2...(7) HB2 MET 82 + HA CYS 54 OK 11 100 - 11 - 4.0/1799=2, 8336/1800=2...(4) HB3 PRO 43 + HA CYS 54 OK 11 92 - 12 - ~8049=5, ~6694=2...(4) HB3 GLU 13 - HA CYS 54 lone 10 100 - 10 - ~6700=3, 8270/3.0=1...(4) HB2 LEU 41 - HA CYS 54 lone 5 81 - 6 - 4.0/6533=2 HG3 GLU 13 - HA CYS 54 lone 4 85 - 5 - 8270/3.0=1 HG2 PRO 43 - HA CYS 54 lone 4 63 - 6 - ~6694=3 Peak 8264 from cnoeabs.peaks (1.09, 3.96, 63.83 ppm; 4.28 A): 4 out of 5 assignments used, quality = 0.80: QG1 VAL 53 + HA CYS 54 OK 66 100 - 66 - 6703/3.0=20...(14) QG2 VAL 50 + HA CYS 54 OK 20 76 - 26 - 6703/3.0=5, 4.4/6643=5...(7) HG13 ILE 19 + HA CYS 54 OK 18 92 - 19 - 6703/3.0=5, 2.1/7394=2...(6) HG12 ILE 33 + HA CYS 54 OK 11 78 - 13 - 4.6/8255=4, 6703/3.0=3 HB2 LEU 35 - HA CYS 54 lone 4 60 - 7 - 8339/1800=2 Peak 8265 from cnoeabs.peaks (0.96, 3.96, 63.83 ppm; 5.39 A): 4 out of 4 assignments used, quality = 0.87: QG1 VAL 69 + HA CYS 54 OK 43 100 - 43 - 8614/1800=15...(11) QG1 VAL 81 + HA CYS 54 OK 42 100 - 42 - 8889=9, 8267/3.0=7...(11) QG2 VAL 69 + HA CYS 54 OK 40 92 - 43 - 8616/1800=16...(12) QG2 VAL 81 + HA CYS 54 OK 33 83 - 40 - 2.1/8889=9, 8614/1800=8...(9) Peak 8266 from cnoeabs.peaks (0.75, 3.96, 63.83 ppm; 5.08 A): 5 out of 7 assignments used, quality = 0.94: HG3 LYS 51 + HA CYS 54 OK 48 89 - 54 - 8271/3.0=8, 8268/3.0=7...(14) HG2 LYS 51 + HA CYS 54 OK 47 87 - 54 - 8271/3.0=8, 8268/3.0=7...(14) QD2 LEU 20 + HA CYS 54 OK 41 87 - 47 - 8268/3.0=6, 2.1/7446=6...(13) QD1 LEU 17 + HA CYS 54 OK 41 97 - 41 - 3.1/264=5, 289=5...(12) QG2 ILE 38 + HA CYS 54 OK 37 85 - 43 - 2.1/8263=7, 8268/3.0=5...(14) QD1 LEU 20 - HA CYS 54 OK 29 68 - 42 - ~8268=5, 3.1/386=5...(12) QD1 ILE 22 - HA CYS 54 OK 28 96 - 29 - 4.9/1798=4, 8268/3.0=4...(10) Peak 8269 from cnoeabs.peaks (2.44, 2.91, 26.64 ppm; 4.31 A): 1 out of 4 assignments used, quality = 1.00: HG CYS 54 + HB2 CYS 54 OK 100 100 - 100 - 3.4=100 HB VAL 53 - HB2 CYS 54 OK 28 65 - 42 - ~8264=11, 6701/3.9=9...(7) HG3 GLU 40 - HB2 CYS 54 OK 19 89 - 21 - 8272/1.8=5, 8262/3.0=4...(9) HG3 GLN 71 - HB2 CYS 54 poor 8 57 - 14 - 6701/3.9=4, 8277/4.3=3...(5) Peak 8270 from cnoeabs.peaks (2.09, 2.91, 26.64 ppm; 4.63 A): 2 out of 10 assignments used, quality = 0.71: QE MET 27 + HB2 CYS 54 OK 64 99 - 65 - 7560/1.8=23, 7561=22...(5) HB ILE 38 + HB2 CYS 54 OK 20 87 - 23 - 8263/3.0=5, 8273/1.8=4...(5) HB3 GLU 75 - HB2 CYS 54 poor 8 73 - 11 - 8263/3.0=3, 8273/1.8=2...(4) HB3 GLU 13 - HB2 CYS 54 lone 8 100 - 8 - 8263/3.0=3, 8273/1.8=2 HB2 MET 82 - HB2 CYS 54 lone 8 100 - 8 - 8263/3.0=3, 8273/1.8=1 HB3 PRO 43 - HB2 CYS 54 lone 6 95 - 7 - 8263/3.0=3, 8273/1.8=1 HG3 GLU 13 - HB2 CYS 54 lone 6 89 - 7 - ~8273=1, ~8263=1...(4) HB2 LEU 41 - HB2 CYS 54 lone 5 76 - 6 - 4.0/7967=2, 8263/3.0=1 HG2 PRO 43 - HB2 CYS 54 lone 3 68 - 5 - ~8263=2, 8263/3.0=1 HB3 ARG 65 - HB2 CYS 54 lone 1 60 - 2 - Peak 8271 from cnoeabs.peaks (0.75, 2.91, 26.64 ppm; 5.18 A): 4 out of 6 assignments used, quality = 0.94: HG3 LYS 51 + HB2 CYS 54 OK 62 97 - 64 - 4.0/1801=31, 8274/1.8=10...(11) HG2 LYS 51 + HB2 CYS 54 OK 62 97 - 64 - 4.0/1801=31, 8274/1.8=10...(11) QD2 LEU 20 + HB2 CYS 54 OK 37 97 - 38 - 8268/3.9=6, 8274/1.8=6...(11) QG2 ILE 38 + HB2 CYS 54 OK 35 96 - 37 - 2.1/8270=7, 8274/1.8=5...(12) QD1 LEU 17 - HB2 CYS 54 OK 31 89 - 35 - 7340=6, 8266/3.0=5...(10) QD1 ILE 22 - HB2 CYS 54 OK 24 100 - 24 - 8268/3.9=4, 4.9/1806=4...(6) Peak 8272 from cnoeabs.peaks (2.44, 3.35, 26.64 ppm; 4.36 A): 1 out of 4 assignments used, quality = 1.00: * HG CYS 54 + HB3 CYS 54 OK 100 100 - 100 - 3.4=100 HB VAL 53 - HB3 CYS 54 OK 34 65 - 51 - 4.5/6706=24, ~8264=11...(7) HG3 GLU 40 - HB3 CYS 54 OK 19 89 - 21 - 8269/1.8=5, 8262/3.0=4...(8) HG3 GLN 71 - HB3 CYS 54 poor 8 57 - 14 - 6701/3.9=4, 8277/4.3=3...(5) Peak 8273 from cnoeabs.peaks (2.10, 3.35, 26.64 ppm; 5.44 A): 5 out of 10 assignments used, quality = 0.86: QE MET 27 + HB3 CYS 54 OK 70 100 - 71 - 7560=30, 7556/3.0=26...(4) HB ILE 38 + HB3 CYS 54 OK 28 99 - 29 - 8270/1.8=7, 8263/3.0=6...(6) HB3 GLU 75 + HB3 CYS 54 OK 14 93 - 15 - 8263/3.0=4, 8270/1.8=3...(5) HB2 MET 27 + HB3 CYS 54 OK 14 63 - 22 - 4.3/7560=20 HB3 GLU 13 + HB3 CYS 54 OK 13 96 - 13 - 4.0/6040=3, 8263/3.0=3...(4) HB2 MET 82 - HB3 CYS 54 lone 9 98 - 9 - 8263/3.0=4, 8270/1.8=3 HG3 GLU 13 - HB3 CYS 54 poor 8 65 - 11 - 5.0/6040=3, 8270/1.8=2...(5) HB3 PRO 43 - HB3 CYS 54 lone 7 76 - 9 - 8263/3.0=3, 8270/1.8=2 HB2 LEU 41 - HB3 CYS 54 lone 6 95 - 7 - 8270/1.8=2, 8263/3.0=2 HB3 MET 82 - HB3 CYS 54 lone 6 73 - 8 - ~8263=3, ~8270=2 Peak 8274 from cnoeabs.peaks (0.76, 3.35, 26.64 ppm; 5.48 A): 3 out of 6 assignments used, quality = 0.95: HG3 LYS 51 + HB3 CYS 54 OK 71 99 - 71 - 4.0/1807=37, 8271/1.8=11...(12) HG2 LYS 51 + HB3 CYS 54 OK 71 99 - 71 - 4.0/1807=37, 8271/1.8=11...(12) QD2 LEU 20 + HB3 CYS 54 OK 41 99 - 41 - 8268/3.9=7, 8271/1.8=6...(12) QG2 ILE 38 - HB3 CYS 54 OK 36 99 - 37 - 2.1/8273=6, 8271/1.8=6...(9) QD1 LEU 17 - HB3 CYS 54 OK 26 81 - 32 - 8271/1.8=5, 8266/3.0=5...(9) QD1 ILE 22 - HB3 CYS 54 OK 24 100 - 24 - 8268/3.9=5, 8271/1.8=4...(6) Peak 8282 from cnoeabs.peaks (7.62, 1.15, 21.66 ppm; 5.35 A): 2 out of 4 assignments used, quality = 0.81: H MET 59 + QG2 THR 55 OK 68 97 - 70 - 8374=23, 8370/4.0=16...(13) H MET 27 + QG2 THR 55 OK 41 100 - 41 - 4.9/8290=10, 4.9/8290=9...(8) HD22 ASN 12 - QG2 THR 55 lone 6 99 - 6 - HE22 GLN 83 - QG2 THR 55 lone 4 81 - 5 - Peak 8283 from cnoeabs.peaks (7.39, 1.15, 21.66 ppm; 5.53 A): 3 out of 3 assignments used, quality = 0.50: H GLY 58 + QG2 THR 55 OK 34 68 - 51 - 4.5/8282=16, 1818/3.2=12...(8) H ALA 45 + QG2 THR 55 OK 16 92 - 17 - 8059/2.1=7, 6715/4.0=4 HE ARG 66 + QG2 THR 55 OK 10 99 - 10 - 6740/4.0=2, 1818/3.2=2 Peak 8284 from cnoeabs.peaks (8.19, 1.15, 21.66 ppm; 4.88 A): 3 out of 8 assignments used, quality = 0.92: H GLY 52 + QG2 THR 55 OK 80 100 - 81 - ~1765=18, ~1759=17...(14) H VAL 53 + QG2 THR 55 OK 48 76 - 63 - 6692/4.0=14, 3.6/8195=11...(12) HE22 GLN 71 + QG2 THR 55 OK 21 92 - 23 - 3.5/8291=5, ~8288=3...(7) H THR 30 - QG2 THR 55 OK 16 97 - 17 - 6363/4.0=5, 4.6/1830=3 H LEU 20 - QG2 THR 55 OK 12 83 - 14 - 8260/4.0=4, 4.7/8972=2 H ARG 66 - QG2 THR 55 OK 11 93 - 12 - 7.3/8283=2, 8260/4.0=2...(4) H LYS 84 - QG2 THR 55 OK 11 100 - 11 - 7220/4.0=3, 4.6/1830=2 H SER 24 - QG2 THR 55 poor 8 71 - 12 - 7516/2.1=4, 6241/4.0=2 Peak 8288 from cnoeabs.peaks (2.25, 4.20, 68.53 ppm; 5.28 A): 6 out of 8 assignments used, quality = 0.90: HG2 GLU 56 + HB THR 55 OK 72 100 - 73 - 5.1/1825=25, 3.9/1819=16...(12) HG2 GLN 71 + HB THR 55 OK 26 92 - 28 - 8291/2.1=7, ~2371=3...(9) HB VAL 78 + HB THR 55 OK 18 85 - 22 - 4.0/7092=5, 8291/2.1=4...(5) HB2 PRO 11 + HB THR 55 OK 18 100 - 18 - 8291/2.1=4, 6737/4.2=4 HB2 ARG 16 + HB THR 55 OK 17 73 - 23 - 8291/2.1=6, ~211=3...(9) HB3 MET 42 + HB THR 55 OK 12 65 - 19 - 1857/4.2=4, 8308=2...(7) HG3 GLU 49 - HB THR 55 lone 7 78 - 8 - 6737/4.2=2, 8291/2.1=2 HB VAL 50 - HB THR 55 lone 5 68 - 7 - 8291/2.1=2, ~8834=1 Peak 8289 from cnoeabs.peaks (1.92, 4.20, 68.53 ppm; 5.84 A): 4 out of 14 assignments used, quality = 0.96: HB2 GLU 56 + HB THR 55 OK 81 100 - 82 - 3.9/1825=34, 3.0/1819=19...(12) HB VAL 81 + HB THR 55 OK 44 90 - 49 - 2.1/8906=11, 8902/2.1=11...(9) QE MET 59 + HB THR 55 OK 38 85 - 45 - 8378/2.1=15, ~8380=11...(7) HB2 PRO 43 + HB THR 55 OK 37 99 - 38 - ~8292=8, ~8297=6...(12) HB3 ARG 36 - HB THR 55 OK 37 99 - 38 - ~8296=7, ~7814=6...(9) HB2 MET 59 - HB THR 55 OK 35 92 - 39 - ~8380=11, ~8290=11...(6) HB2 ARG 25 - HB THR 55 OK 27 100 - 26 - 1.8/648=3, ~1828=3...(10) HB3 LYS 80 - HB THR 55 OK 24 65 - 37 - 1.8/2634=8, 4.7/7134=8...(9) QE MET 42 - HB THR 55 OK 24 99 - 24 - 8019/2.1=5, 6735/4.2=2...(9) HB ILE 33 - HB THR 55 OK 19 92 - 21 - ~8296=6, ~7726=3...(6) HB VAL 69 - HB THR 55 OK 14 71 - 19 - ~8617=3, 2.1/8906=3...(7) QE MET 82 - HB THR 55 OK 13 99 - 13 - 8925/8059=2, 8293/2.1=2...(4) HB3 PRO 11 - HB THR 55 OK 10 68 - 15 - 1.8/8288=5, ~8291=4, ~8293=1 HB VAL 67 - HB THR 55 lone 6 89 - 7 - 3.0/1819=1 Peak 8290 from cnoeabs.peaks (2.56, 1.15, 21.66 ppm; 4.03 A): 3 out of 5 assignments used, quality = 0.56: HG2 MET 59 + QG2 THR 55 OK 25 76 - 33 - 3.4/8378=10, 1.8/8380=10...(6) HG3 MET 27 + QG2 THR 55 OK 24 90 - 27 - 3.3/8292=8, 4.9/8282=5...(6) HG2 MET 27 + QG2 THR 55 OK 23 87 - 27 - 3.3/8292=8, 4.9/8282=5...(6) HG3 GLU 75 - QG2 THR 55 lone 5 93 - 5 - HG3 MET 76 - QG2 THR 55 lone 3 81 - 3 - Peak 8291 from cnoeabs.peaks (2.24, 1.15, 21.66 ppm; 5.12 A): 5 out of 7 assignments used, quality = 0.85: HG2 GLU 56 + QG2 THR 55 OK 58 96 - 61 - 5.1/1830=21, 8288/2.1=15...(11) HG2 GLN 71 + QG2 THR 55 OK 30 99 - 30 - 8288/2.1=5, 3.5/8284=3...(10) HB2 ARG 16 + QG2 THR 55 OK 26 89 - 28 - 4.3/6112=4, 8288/2.1=4...(13) HB2 PRO 11 + QG2 THR 55 OK 19 99 - 19 - 6737/4.0=4, 8288/2.1=4...(5) HB VAL 78 + QG2 THR 55 OK 18 96 - 19 - 8288/2.1=4, 4.0/8831=3...(4) HB VAL 50 - QG2 THR 55 lone 8 85 - 10 - 3.0/8834=1 HG3 GLU 49 - QG2 THR 55 poor 7 60 - 11 - 4.0/8123=4, 6737/4.0=2 Peak 8292 from cnoeabs.peaks (2.09, 1.15, 21.66 ppm; 4.81 A): 4 out of 9 assignments used, quality = 0.75: QE MET 27 + QG2 THR 55 OK 51 100 - 51 - 7566/4.0=19, 3.3/8290=11...(7) HB3 PRO 43 + QG2 THR 55 OK 29 92 - 32 - 8297/3.2=6, 1.8/8293=3...(14) HG2 PRO 43 + QG2 THR 55 OK 18 63 - 28 - 8297/3.2=4, ~8297=4...(13) HB2 MET 82 + QG2 THR 55 OK 12 100 - 12 - 4.0/8908=4, 8297/3.2=2 HB3 GLU 13 - QG2 THR 55 lone 7 100 - 7 - 8297/3.2=2 HB ILE 38 - QG2 THR 55 lone 6 90 - 7 - 8297/3.2=1, ~7906=1 HB3 GLU 75 - QG2 THR 55 lone 6 78 - 7 - 3.0/8290=2 HG3 GLU 13 - QG2 THR 55 lone 5 85 - 6 - ~8297=1 HB2 LEU 41 - QG2 THR 55 lone 3 81 - 4 - Peak 8293 from cnoeabs.peaks (1.93, 1.15, 21.66 ppm; 3.87 A): 6 out of 16 assignments used, quality = 0.91: HB2 GLU 56 + QG2 THR 55 OK 52 99 - 53 - 3.9/1830=16, ~1819=7...(11) QE MET 59 + QG2 THR 55 OK 38 99 - 38 - 8378=18, 3.4/8290=8...(6) HB VAL 81 + QG2 THR 55 OK 37 100 - 37 - 8902=10, 2.1/8901=8...(8) HB3 ARG 36 + QG2 THR 55 OK 24 100 - 25 - 3.0/8296=5, 3.0/8296=5...(7) HB2 MET 59 + QG2 THR 55 OK 23 68 - 34 - 3.8/8282=9, 3.0/8290=9...(6) HB2 PRO 43 + QG2 THR 55 OK 21 87 - 24 - 1.8/8292=5, 2.3/8292=3...(10) HB3 LYS 80 - QG2 THR 55 OK 17 90 - 19 - 4.7/8896=4, 2646/2.1=3...(6) QE MET 42 - QG2 THR 55 OK 16 85 - 19 - 8019=4, 6735/4.0=1...(6) HG3 PRO 43 - QG2 THR 55 OK 15 65 - 22 - 2.3/8292=5, 1.8/8292=3...(10) HB2 ARG 25 - QG2 THR 55 OK 11 99 - 11 - 3.0/1828=2, 638/2.1=2...(4) QE MET 82 - QG2 THR 55 OK 11 100 - 11 - 6.0/8908=2, 4.3/8292=1 HB VAL 69 - QG2 THR 55 poor 10 93 - 10 - 2646/2.1=2, 2.1/8905=2...(4) HB ILE 33 - QG2 THR 55 poor 8 68 - 12 - 3.0/8296=4, ~7715=1...(4) HG3 PRO 11 - QG2 THR 55 lone 7 83 - 9 - 2.3/8291=2, ~8288=1 HB2 ARG 65 - QG2 THR 55 lone 5 76 - 6 - HB VAL 67 - QG2 THR 55 lone 2 63 - 3 - Peak 8295 from cnoeabs.peaks (1.68, 1.15, 21.66 ppm; 4.61 A): 4 out of 12 assignments used, quality = 0.59: QB ALA 77 + QG2 THR 55 OK 39 95 - 42 - 8808=8, 2581/2.1=6...(13) HD3 LYS 80 + QG2 THR 55 OK 14 87 - 17 - ~2634=3, ~2646=2...(6) HB2 LYS 26 + QG2 THR 55 OK 13 99 - 13 - 4.3/8282=7, 8311/4.0=1 HG3 ARG 63 + QG2 THR 55 OK 10 92 - 11 - 2075/4.0=5, 4.7/1830=3 HG12 ILE 22 - QG2 THR 55 lone 7 83 - 8 - 4.6/1826=3, 560/4.0=1 HB2 LYS 37 - QG2 THR 55 lone 7 95 - 7 - 8311/4.0=2 HB3 LYS 37 - QG2 THR 55 lone 6 90 - 7 - 8311/4.0=2 HD2 LYS 84 - QG2 THR 55 lone 6 89 - 6 - 8311/4.0=1 HD3 LYS 84 - QG2 THR 55 lone 6 87 - 6 - 8311/4.0=1 HD2 LYS 26 - QG2 THR 55 lone 5 95 - 6 - 8311/4.0=1 HD3 LYS 26 - QG2 THR 55 lone 5 93 - 6 - 8311/4.0=1 HG2 ARG 31 - QG2 THR 55 lone 4 68 - 6 - 4.6/1830=3, 952/4.0=1 Peak 8296 from cnoeabs.peaks (1.52, 1.15, 21.66 ppm; 4.54 A): 4 out of 5 assignments used, quality = 0.45: HG LEU 17 + QG2 THR 55 OK 17 63 - 27 - 2.1/298=5, 2.1/290=5...(8) HG2 ARG 36 + QG2 THR 55 OK 14 81 - 17 - 3.9/7814=4, 3.0/8293=3...(6) HG3 ARG 36 + QG2 THR 55 OK 14 81 - 17 - 3.9/7814=4, 3.0/8293=3...(6) HG13 ILE 33 + QG2 THR 55 OK 12 95 - 12 - 7726/3.2=3, ~7728=1...(4) QB ALA 15 - QG2 THR 55 lone 7 95 - 7 - 3.6/6093=2, 4.9/189=1 Peak 8297 from cnoeabs.peaks (2.08, 3.82, 65.52 ppm; 5.34 A): 4 out of 10 assignments used, quality = 0.78: QE MET 27 + HA THR 55 OK 53 96 - 56 - 7566/3.0=26, 8292/3.2=14...(9) HB3 PRO 43 + HA THR 55 OK 32 99 - 33 - 8292/3.2=8, 1508/3.0=3...(14) HG2 PRO 43 + HA THR 55 OK 23 81 - 28 - ~8292=5, 8292/3.2=5...(12) HB3 GLU 13 + HA THR 55 OK 11 100 - 11 - ~6714=5, 8292/3.2=2 HB2 MET 82 - HA THR 55 lone 9 99 - 9 - 8292/3.2=3 HB ILE 38 - HA THR 55 poor 8 76 - 10 - ~8298=3, 3.2/7906=3, 8292/3.2=2 HB3 ARG 65 - HA THR 55 lone 6 73 - 9 - HG3 GLU 13 - HA THR 55 lone 5 96 - 5 - 8292/3.2=1, ~8292=1 HB3 GLU 75 - HA THR 55 lone 5 60 - 8 - 4.0/7033=2, 8292/3.2=2, ~8290=1 HB2 LEU 41 - HA THR 55 lone 3 63 - 4 - Peak 8299 from cnoeabs.peaks (7.35, 3.88, 58.32 ppm; 5.83 A): 4 out of 6 assignments used, quality = 0.93: H GLY 58 + HA GLU 56 OK 70 92 - 76 - 6754/3.6=33, 6760=24...(8) H GLU 64 + HA GLU 56 OK 55 98 - 56 - 6862/3.0=10, 6866/3.0=9...(16) HE ARG 36 + HA GLU 56 OK 40 81 - 50 - ~1141=7, ~1132=7...(12) H GLY 58 + HA GLU 40 OK 18 59 - 30 - 4.5/6770=8, 6760=7...(7) H GLU 64 - HA GLU 40 poor 8 66 - 12 - 8498=2 HE ARG 36 - HA GLU 40 lone 4 49 - 8 - 4.8/1851=2, 4.8/1843=2 Peak 8300 from cnoeabs.peaks (7.18, 3.88, 58.32 ppm; 5.56 A): 5 out of 10 assignments used, quality = 0.92: QD TYR 60 + HA GLU 56 OK 48 92 - 53 - ~8301=14, 4.5/6785=12...(9) H LYS 37 + HA GLU 56 OK 48 100 - 48 - 6463/3.0=9, 4.6/1834=6...(13) H ALA 61 + HA GLU 56 OK 39 78 - 50 - 4.6/6785=11, 6819/3.0=8...(13) H LYS 37 + HA GLU 40 OK 39 69 - 56 - 7855/3.0=24, ~1191=9...(13) H ARG 25 + HA GLU 56 OK 25 60 - 41 - 2.9/8305=6, 4.6/6239=5...(13) QD TYR 60 - HA GLU 40 poor 7 59 - 11 - 4.5/6785=5 HD2 HIS 23 - HA GLU 56 poor 6 63 - 10 - 6.0/6221=2, 4.0/594=1, 4.0/602=1 H ALA 61 - HA GLU 40 poor 6 47 - 13 - 4.6/6785=4, 6783/6770=2, ~8427=1 H ARG 25 - HA GLU 40 poor 4 35 - 12 - 4.6/6239=3 HD2 HIS 23 - HA GLU 40 lone 3 36 - 9 - 6.0/6221=3, 4.0/594=1, 4.0/602=1 Peak 8301 from cnoeabs.peaks (6.62, 1.84, 28.49 ppm; 6.04 A): 2 out of 2 assignments used, quality = 0.75: QE TYR 60 + HB3 GLU 56 OK 60 89 - 68 - 8302/3.0=31, 8304/3.0=24...(9) QE TYR 60 + HB2 ARG 36 OK 37 74 - 50 - 8400/3.0=9, ~1123=8...(14) Peak 8302 from cnoeabs.peaks (6.61, 2.25, 34.79 ppm; 5.12 A): 2 out of 2 assignments used, quality = 0.75: QE TYR 60 + HG2 GLU 56 OK 70 100 - 70 - 8304/1.8=38, 8402=21...(8) QE TYR 60 + HB3 MET 42 OK 18 76 - 23 - ~7990=8, 8402=7...(5) Peak 8304 from cnoeabs.peaks (6.60, 2.04, 34.79 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.61: QE TYR 60 + HG3 GLU 56 OK 61 99 - 61 - 8302/1.8=29, 8403=17...(9) Peak 8305 from cnoeabs.peaks (4.20, 3.88, 58.32 ppm; 4.08 A): 6 out of 10 assignments used, quality = 0.94: HB THR 55 + HA GLU 56 OK 70 99 - 71 - 1825/3.0=26, 1819=20...(13) HA ALA 77 + HA GLU 56 OK 59 100 - 59 - 8829/3.0=11, 2.1/8819=9...(15) HA ARG 25 + HA GLU 56 OK 30 83 - 36 - 8309/3.9=5, 6732/3.0=4...(16) HA SER 86 + HA GLU 56 OK 15 99 - 14 - 6732/3.0=3, ~7237=2...(7) HA LEU 41 + HA GLU 40 OK 15 33 - 44 - 3.6/7999=10, ~6537=10...(12) HA ALA 77 + HA GLU 40 OK 12 70 - 17 - 2.1/8819=3, 8828/3.0=3...(5) HB THR 55 - HA GLU 40 poor 9 66 - 13 - 4.2/6725=4, 1819=4, 3.9/6711=2 HA LEU 41 - HA GLU 56 poor 7 57 - 13 - 3.6/7999=4, 2.9/6538=4 HA ARG 25 - HA GLU 40 lone 4 51 - 7 - HA SER 86 - HA GLU 40 lone 2 67 - 2 - Peak 8306 from cnoeabs.peaks (4.20, 1.92, 28.49 ppm; 4.74 A): 3 out of 8 assignments used, quality = 0.97: HA ALA 77 + HB2 GLU 56 OK 79 100 - 80 - 8829/1.8=18, 8804/3.0=12...(19) HB THR 55 + HB2 GLU 56 OK 70 100 - 70 - 1825/3.9=27, 1819/3.0=16...(10) HA ARG 25 + HB2 GLU 56 OK 48 90 - 54 - 8309/3.0=7, 8308/3.0=6...(20) HA ALA 77 - HB3 ARG 36 OK 29 90 - 32 - 8829/1.8=6, ~8811=4...(10) HB THR 55 - HB3 ARG 36 OK 25 90 - 28 - ~8296=5, 4.2/1842=4...(7) HA SER 86 - HB2 GLU 56 OK 14 97 - 14 - 6732/3.9=3, 8305/3.0=3...(6) HA ARG 25 - HB3 ARG 36 OK 13 78 - 17 - 8307/1.8=2, 2.9/6264=1...(5) HA SER 86 - HB3 ARG 36 lone 3 85 - 3 - Peak 8307 from cnoeabs.peaks (4.19, 1.84, 28.49 ppm; 5.12 A): 3 out of 10 assignments used, quality = 0.97: HA ALA 77 + HB3 GLU 56 OK 80 96 - 84 - 8829=20, 8309/3.0=13...(19) HB THR 55 + HB3 GLU 56 OK 73 100 - 73 - 1825/3.9=30, 1819/3.0=18...(9) HA ARG 25 + HB3 GLU 56 OK 53 98 - 54 - 8309/3.0=8, 8306/1.8=7...(21) HA ALA 77 - HB2 ARG 36 OK 29 82 - 36 - 8829=6, 8306/1.8=4...(12) HB THR 55 - HB2 ARG 36 OK 27 89 - 31 - ~8296=6, 4.2/6736=6...(9) HA PRO 43 - HB3 GLU 56 OK 17 73 - 23 - ~1906=2, 8309/3.0=2...(12) HA ARG 25 - HB2 ARG 36 OK 14 85 - 17 - 8306/1.8=2, 634/3.6=2, ~6264=1 HA SER 86 - HB3 GLU 56 OK 14 87 - 16 - 6732/3.9=3, 8305/3.0=3...(6) HA PRO 43 - HB2 ARG 36 lone 4 60 - 6 - HA SER 86 - HB2 ARG 36 lone 3 72 - 4 - Peak 8308 from cnoeabs.peaks (4.20, 2.25, 34.79 ppm; 4.20 A): 5 out of 10 assignments used, quality = 0.93: HA ALA 77 + HG2 GLU 56 OK 67 98 - 68 - 8804=14, 8829/3.0=12...(18) HB THR 55 + HG2 GLU 56 OK 56 100 - 57 - 1825/5.1=16, 1819/3.9=11...(9) HA ARG 25 + HG2 GLU 56 OK 36 96 - 38 - 8309/1.8=7, 8306/3.0=4...(16) HA ALA 77 + HB3 MET 42 OK 13 73 - 18 - 8804=3, ~7079=2...(7) HA PRO 43 + HG2 GLU 56 OK 10 65 - 16 - 4.8/1445=2, 8309/1.8=2...(6) HB THR 55 - HB3 MET 42 poor 9 78 - 12 - 4.2/1857=3, 8288=2...(4) HA SER 86 - HG2 GLU 56 lone 9 92 - 10 - 8309/1.8=2, 8305/3.9=2...(5) HA ARG 25 - HB3 MET 42 poor 8 70 - 11 - 1484/4.8=2, 1476/4.8=2 HA PRO 43 - HB3 MET 42 poor 5 44 - 12 - 1493/4.3=2, ~1464=2...(5) HA SER 86 - HB3 MET 42 lone 2 66 - 2 - Peak 8309 from cnoeabs.peaks (4.20, 2.04, 34.79 ppm; 4.75 A): 3 out of 5 assignments used, quality = 0.95: HA ALA 77 + HG3 GLU 56 OK 75 98 - 77 - 8829/3.0=15, 8804/1.8=14...(17) HB THR 55 + HG3 GLU 56 OK 61 100 - 61 - 1825/5.1=20, 1819/3.9=14...(10) HA ARG 25 + HG3 GLU 56 OK 47 96 - 49 - 8308/1.8=8, 8306/3.0=6...(19) HA PRO 43 - HG3 GLU 56 OK 12 65 - 19 - 8308/1.8=2, 2.3/1866=2...(7) HA SER 86 - HG3 GLU 56 OK 11 92 - 12 - 8305/3.9=2, 6732/5.1=2...(5) Peak 8312 from cnoeabs.peaks (1.66, 3.88, 58.32 ppm; 4.09 A): 7 out of 20 assignments used, quality = 0.91: QB ALA 77 + HA GLU 56 OK 66 99 - 67 - 8820/3.6=13, 2.1/8305=9...(16) HB2 LYS 37 + HA GLU 56 OK 24 99 - 25 - 8327/3.6=4, 4.0/8300=3...(12) HB3 LYS 37 + HA GLU 56 OK 24 100 - 24 - 8327/3.6=3, 4.0/8300=3...(12) HB3 LYS 37 + HA GLU 40 OK 17 69 - 25 - ~1191=5, ~6520=4...(9) HB2 LYS 37 + HA GLU 40 OK 17 68 - 25 - ~1191=5, ~6520=4...(9) HD2 LYS 26 + HA GLU 56 OK 16 99 - 16 - 8327/3.6=2, 8316/3.9=1...(8) HD3 LYS 26 + HA GLU 56 OK 16 100 - 16 - 8327/3.6=2, 8316/3.9=1...(9) HD2 LYS 84 - HA GLU 56 OK 15 100 - 15 - 8311/3.0=1, 8318/3.0=1...(6) HD3 LYS 84 - HA GLU 56 OK 15 100 - 15 - 8311/3.0=1, 8318/3.0=1...(5) HB2 LYS 26 - HA GLU 56 OK 12 65 - 19 - 4.3/1838=4, 8327/3.6=2...(9) QB ALA 77 - HA GLU 40 OK 12 68 - 18 - 8819=3, 8820/3.0=3...(5) HG12 ILE 22 - HA GLU 56 OK 10 100 - 10 - 8327/3.6=1, 8331/4.8=1 HG12 ILE 22 - HA GLU 40 lone 4 70 - 6 - ~7960=2, 7957/3.0=1 HB2 LYS 51 - HA GLU 56 lone 4 68 - 5 - 4.4/6675=3 HD3 LYS 84 - HA GLU 40 lone 3 70 - 5 - HD2 LYS 84 - HA GLU 40 lone 3 70 - 5 - HD3 LYS 26 - HA GLU 40 lone 3 68 - 5 - HD2 LYS 26 - HA GLU 40 lone 3 68 - 5 - HB2 LYS 26 - HA GLU 40 lone 2 38 - 6 - HB2 LYS 51 - HA GLU 40 lone 2 40 - 4 - Peak 8313 from cnoeabs.peaks (3.59, 3.88, 58.32 ppm; 5.93 A): 5 out of 6 assignments used, quality = 0.94: HA VAL 53 + HA GLU 56 OK 74 85 - 88 - 1772/3.0=25, 6742/3.6=25...(19) HA GLU 13 + HA GLU 56 OK 53 81 - 66 - 6727/3.0=12, 6742/3.6=11...(20) HA VAL 53 + HA GLU 40 OK 25 52 - 48 - 7928/4.5=12, 8242/3.0=7...(14) HA GLU 13 + HA GLU 40 OK 19 49 - 38 - 7928/4.5=14, 7267=4...(10) HA ILE 22 + HA GLU 56 OK 14 78 - 18 - 3.6/6221=4, ~6730=3...(5) HA ILE 22 - HA GLU 40 poor 8 47 - 16 - 3.6/6221=6, 6534/3.6=4 Peak 8314 from cnoeabs.peaks (3.57, 2.25, 34.79 ppm; 5.47 A): 3 out of 4 assignments used, quality = 0.96: HA VAL 53 + HG2 GLU 56 OK 82 100 - 82 - 1774/3.0=23, 8315/1.8=22...(20) HA GLU 13 + HG2 GLU 56 OK 54 99 - 54 - 8315/1.8=14, 1841/3.0=12...(11) HA VAL 53 + HB3 MET 42 OK 47 77 - 61 - 8007/4.3=25, ~8038=8...(12) HA GLU 13 - HB3 MET 42 OK 13 76 - 18 - 8007/4.3=7, 8957/8040=2 Peak 8315 from cnoeabs.peaks (3.57, 2.04, 34.79 ppm; 5.87 A): 2 out of 2 assignments used, quality = 0.92: HA VAL 53 + HG3 GLU 56 OK 84 100 - 84 - 1774/3.0=25, 1772/5.1=22...(21) HA GLU 13 + HG3 GLU 56 OK 53 100 - 53 - 1841/3.0=13, 1849/3.0=12...(11) Peak 8316 from cnoeabs.peaks (1.68, 2.04, 34.79 ppm; 4.26 A): 6 out of 11 assignments used, quality = 0.92: QB ALA 77 + HG3 GLU 56 OK 71 98 - 72 - 2.1/8309=11, 8814/1.8=11...(19) HD3 LYS 80 + HG3 GLU 56 OK 28 78 - 35 - 1.8/8326=5, 8317/1.8=3...(14) HG3 ARG 63 + HG3 GLU 56 OK 26 85 - 31 - 4.7/1864=5, 1.8/1867=4...(12) HB2 LYS 37 + HG3 GLU 56 OK 22 98 - 23 - 3.0/1193=3, 8317/1.8=3...(11) HB3 LYS 37 + HG3 GLU 56 OK 21 96 - 23 - 3.0/1193=3, 8317/1.8=3...(11) HD2 LYS 26 + HG3 GLU 56 OK 21 98 - 21 - 8317/1.8=2, ~8317=2...(11) HB2 LYS 26 - HG3 GLU 56 OK 21 96 - 21 - 8317/1.8=2, 707=2...(9) HD3 LYS 26 - HG3 GLU 56 OK 20 97 - 21 - 8317/1.8=2, ~8317=2...(11) HD2 LYS 84 - HG3 GLU 56 OK 16 95 - 16 - 8317/1.8=2, ~8317=1...(5) HD3 LYS 84 - HG3 GLU 56 OK 15 93 - 16 - 8317/1.8=2, ~8317=1...(5) HG12 ILE 22 - HG3 GLU 56 lone 9 90 - 10 - 3.8/542=1 Peak 8317 from cnoeabs.peaks (1.68, 2.25, 34.79 ppm; 3.54 A): 12 out of 22 assignments used, quality = 0.91: QB ALA 77 + HG2 GLU 56 OK 56 98 - 57 - 2.1/8308=8, 8814=8...(17) HG3 ARG 63 + HG2 GLU 56 OK 19 85 - 22 - 2079/3.0=3, 4.7/1857=3...(8) HD3 LYS 80 + HG2 GLU 56 OK 19 78 - 24 - 8316/1.8=3, ~8326=2...(7) HB2 LYS 37 + HG2 GLU 56 OK 14 98 - 15 - 8316/1.8=2, 8318/3.0=2...(6) HB3 LYS 37 + HG2 GLU 56 OK 14 96 - 15 - 8316/1.8=2, 8318/3.0=2...(6) HD2 LYS 26 + HG2 GLU 56 OK 13 98 - 13 - 8316/1.8=2, ~8316=1...(4) HD3 LYS 26 + HG2 GLU 56 OK 13 97 - 13 - 8316/1.8=2, ~8316=1...(4) QB ALA 77 + HB3 MET 42 OK 12 73 - 16 - 8816/4.8=3, 2.1/8804=2...(9) HB2 LYS 26 + HG2 GLU 56 OK 11 96 - 12 - 8316/1.8=2, 1.8/1862=2...(4) HD2 LYS 84 + HG2 GLU 56 OK 11 95 - 11 - 8316/1.8=2, ~8316=1, 8318/3.0=1 HD3 LYS 84 + HG2 GLU 56 OK 11 93 - 11 - 8316/1.8=2, ~8316=1, 8318/3.0=1 HB2 LYS 37 + HB3 MET 42 OK 10 73 - 14 - ~1224=2, ~8024=2...(6) HB3 LYS 37 - HB3 MET 42 poor 10 70 - 14 - ~1224=2, ~8024=2...(6) HD3 LYS 80 - HB3 MET 42 poor 8 54 - 16 - ~8037=2, ~2687=2...(5) HD2 LYS 84 - HB3 MET 42 lone 7 69 - 9 - ~8036=1 HD3 LYS 84 - HB3 MET 42 lone 6 67 - 9 - ~8036=1 HG12 ILE 22 - HB3 MET 42 lone 6 64 - 9 - ~8028=1, ~578=1, ~570=1...(5) HG12 ILE 22 - HG2 GLU 56 lone 5 90 - 6 - HG3 ARG 63 - HB3 MET 42 lone 3 59 - 5 - HB2 LYS 26 - HB3 MET 42 lone 2 70 - 3 - HD2 LYS 26 - HB3 MET 42 lone 2 73 - 2 - HD3 LYS 26 - HB3 MET 42 lone 2 72 - 2 - Peak 8318 from cnoeabs.peaks (1.67, 1.84, 28.49 ppm; 3.54 A): 7 out of 22 assignments used, quality = 0.91: QB ALA 77 + HB3 GLU 56 OK 60 99 - 61 - 8811=8, 2.1/8829=8...(18) HG3 ARG 63 + HB2 ARG 36 OK 27 64 - 42 - 2079=5, 3.0/2088=5...(20) HG3 ARG 63 + HB3 GLU 56 OK 23 78 - 30 - 2079=3, 4.7/1850=2...(19) QB ALA 77 + HB2 ARG 36 OK 22 88 - 25 - 8811=4, 8818/3.0=3...(9) HB2 LYS 37 + HB3 GLU 56 OK 20 99 - 20 - 4.0/6463=4, 8327/4.4=2...(10) HB3 LYS 37 + HB3 GLU 56 OK 19 98 - 20 - 4.0/6463=4, 8327/4.4=2...(10) HD3 LYS 80 + HB3 GLU 56 OK 17 71 - 25 - 8316/3.0=2, 8317/3.0=2...(8) HD2 LYS 26 - HB3 GLU 56 OK 15 99 - 15 - 8316/3.0=2, 8319/1.8=2...(7) HD3 LYS 26 - HB3 GLU 56 OK 15 99 - 15 - 8316/3.0=2, 8319/1.8=2...(7) HD3 LYS 80 - HB2 ARG 36 OK 14 57 - 23 - 2697/3.0=2, 2697/3.0=2...(11) HB2 LYS 37 - HB2 ARG 36 OK 12 88 - 14 - 4.0/6463=9, 8319/1.8=1 HB2 LYS 26 - HB3 GLU 56 OK 12 92 - 13 - 8316/3.0=2, 1.8/1855=1...(5) HD2 LYS 84 - HB3 GLU 56 OK 12 97 - 12 - 8319/1.8=1, 8316/3.0=1...(4) HD3 LYS 84 - HB3 GLU 56 OK 12 97 - 12 - 8319/1.8=1, 8316/3.0=1...(4) HB3 LYS 37 - HB2 ARG 36 OK 12 85 - 14 - 4.0/6463=9, 8319/1.8=1 HG12 ILE 22 - HB2 ARG 36 OK 11 81 - 14 - ~7486=2, ~7816=2...(7) HG12 ILE 22 - HB3 GLU 56 lone 7 95 - 7 - HD2 LYS 84 - HB2 ARG 36 lone 4 84 - 4 - HD3 LYS 84 - HB2 ARG 36 lone 4 83 - 4 - HD2 LYS 26 - HB2 ARG 36 lone 3 88 - 4 - HD3 LYS 26 - HB2 ARG 36 lone 3 87 - 4 - HB2 LYS 26 - HB2 ARG 36 lone 3 78 - 3 - Peak 8319 from cnoeabs.peaks (1.67, 1.92, 28.49 ppm; 3.71 A): 6 out of 22 assignments used, quality = 0.91: QB ALA 77 + HB2 GLU 56 OK 66 99 - 66 - 8811/1.8=10, 8812=9...(19) HG3 ARG 63 + HB3 ARG 36 OK 28 66 - 42 - 2079/1.8=6, ~2088=4...(21) QB ALA 77 + HB3 ARG 36 OK 25 89 - 28 - 8811/1.8=4, 8812=4...(9) HG3 ARG 63 + HB2 GLU 56 OK 23 78 - 29 - 2079/1.8=3, 2075/3.9=3...(15) HB2 LYS 37 + HB2 GLU 56 OK 22 99 - 23 - 4.0/6464=3, 8327/4.4=3...(11) HB3 LYS 37 + HB2 GLU 56 OK 22 98 - 23 - 4.0/6464=3, 8327/4.4=2...(12) HD3 LYS 80 - HB2 GLU 56 OK 19 71 - 27 - 8316/3.0=2, 8317/3.0=2...(9) HD2 LYS 26 - HB2 GLU 56 OK 17 99 - 17 - 8316/3.0=2, 8318/1.8=2...(7) HD3 LYS 26 - HB2 GLU 56 OK 17 99 - 17 - 8316/3.0=2, 8318/1.8=2...(7) HD3 LYS 80 - HB3 ARG 36 OK 15 59 - 26 - 2697/3.0=2, 2697/3.0=2...(11) HB2 LYS 26 - HB2 GLU 56 OK 15 92 - 16 - 8316/3.0=2, 1.8/1847=2...(8) HB2 LYS 37 - HB3 ARG 36 OK 15 89 - 16 - 4.0/6464=8, 4.1/7877=3...(4) HB3 LYS 37 - HB3 ARG 36 OK 14 87 - 16 - 4.0/6464=8, 4.1/7877=3...(4) HG12 ILE 22 - HB3 ARG 36 OK 14 82 - 17 - ~7486=2, ~7816=2...(9) HD2 LYS 84 - HB2 GLU 56 OK 14 97 - 14 - 8318/1.8=1, 8316/3.0=1...(4) HD3 LYS 84 - HB2 GLU 56 OK 14 97 - 14 - 8318/1.8=1, 8316/3.0=1...(4) HG12 ILE 22 - HB2 GLU 56 lone 9 95 - 9 - 8327/4.4=1 HD2 LYS 84 - HB3 ARG 36 lone 5 86 - 5 - HD3 LYS 84 - HB3 ARG 36 lone 4 85 - 5 - HD2 LYS 26 - HB3 ARG 36 lone 4 89 - 4 - HD3 LYS 26 - HB3 ARG 36 lone 4 89 - 4 - HB2 LYS 26 - HB3 ARG 36 lone 3 79 - 4 - Peak 8320 from cnoeabs.peaks (0.94, 2.04, 34.79 ppm; 3.81 A): 3 out of 3 assignments used, quality = 0.83: QG2 VAL 81 + HG3 GLU 56 OK 62 100 - 62 - 8321/1.8=14, 9011=9...(22) QG1 VAL 81 + HG3 GLU 56 OK 44 73 - 59 - 8321/1.8=10, ~8321=9...(23) QG1 VAL 69 + HG3 GLU 56 OK 19 89 - 21 - 8321/1.8=5, 8322/3.0=3...(6) Peak 8321 from cnoeabs.peaks (0.94, 2.25, 34.79 ppm; 3.82 A): 5 out of 6 assignments used, quality = 0.90: QG2 VAL 81 + HG2 GLU 56 OK 66 100 - 66 - 8320/1.8=18, 9009=12...(21) QG1 VAL 81 + HG2 GLU 56 OK 46 73 - 63 - 8320/1.8=13, ~8320=12...(21) QG1 VAL 69 + HG2 GLU 56 OK 21 89 - 24 - 8320/1.8=6, 8322/3.0=3...(6) QG2 VAL 81 + HB3 MET 42 OK 19 77 - 25 - 8021/4.3=6, 2.1/9010=3...(8) QG1 VAL 81 + HB3 MET 42 OK 14 50 - 29 - 8021/4.3=8, 8891/4.8=3...(9) QG1 VAL 69 - HB3 MET 42 lone 6 63 - 9 - 8021/4.3=2 Peak 8322 from cnoeabs.peaks (0.94, 1.84, 28.49 ppm; 4.61 A): 4 out of 6 assignments used, quality = 0.96: QG2 VAL 81 + HB3 GLU 56 OK 76 100 - 77 - 8320/3.0=19, 8321/3.0=15...(24) QG1 VAL 81 + HB3 GLU 56 OK 60 81 - 74 - 8320/3.0=14, ~8320=12...(25) QG2 VAL 81 + HB2 ARG 36 OK 33 90 - 37 - 8323/1.8=5, 2744/3.0=3...(15) QG1 VAL 69 + HB3 GLU 56 OK 32 93 - 34 - 8320/3.0=6, 8310/3.9=5...(9) QG1 VAL 81 - HB2 ARG 36 OK 23 66 - 34 - ~8323=4, 2738/3.0=3...(14) QG1 VAL 69 - HB2 ARG 36 poor 10 79 - 12 - 8323/1.8=2 Peak 8323 from cnoeabs.peaks (0.93, 1.92, 28.49 ppm; 4.59 A): 4 out of 10 assignments used, quality = 0.94: QG2 VAL 81 + HB2 GLU 56 OK 77 99 - 78 - 8320/3.0=19, 8321/3.0=15...(24) QG1 VAL 81 + HB2 GLU 56 OK 47 63 - 75 - 8320/3.0=13, ~8320=12...(25) QG2 VAL 81 + HB3 ARG 36 OK 33 89 - 37 - 8322/1.8=5, 2744/3.0=3...(17) QG1 VAL 69 + HB2 GLU 56 OK 29 81 - 35 - 8320/3.0=6, 8322/1.8=5...(10) QG1 VAL 81 - HB3 ARG 36 OK 18 52 - 34 - ~8322=4, 8322/1.8=4...(14) QG1 VAL 78 - HB2 GLU 56 OK 12 68 - 18 - 2.1/8856=2, 2.1/1846=2...(6) QG1 VAL 69 - HB3 ARG 36 poor 10 68 - 14 - 8322/1.8=2, 4.0/6942=1 QD1 ILE 33 - HB2 GLU 56 poor 7 68 - 11 - 7703/4.4=2 QG1 VAL 78 - HB3 ARG 36 poor 6 57 - 10 - 2.1/8856=1, ~8836=1 QD1 ILE 33 - HB3 ARG 36 lone 5 57 - 9 - ~7716=1, ~7751=1 Peak 8326 from cnoeabs.peaks (1.54, 2.04, 34.79 ppm; 5.26 A): 3 out of 5 assignments used, quality = 0.96: HG3 ARG 36 + HG3 GLU 56 OK 73 100 - 73 - 3.0/1867=11, ~1860=6...(31) HG2 ARG 36 + HG3 GLU 56 OK 73 100 - 73 - 3.0/1867=11, ~1860=6...(31) HD2 LYS 80 + HG3 GLU 56 OK 40 96 - 42 - 1.8/8316=5, 2682=3...(22) HG3 ARG 65 - HG3 GLU 56 OK 21 97 - 21 - 4.9/6885=1, 1130/3.0=1 HG2 ARG 65 - HG3 GLU 56 OK 21 96 - 21 - 4.9/6885=1, 1130/3.0=1 Peak 8330 from cnoeabs.peaks (2.90, 3.76, 55.21 ppm; 4.22 A): 5 out of 8 assignments used, quality = 0.91: HB3 ASP 73 + HA ALA 57 OK 76 97 - 78 - 8733/2.1=38, 8721=29...(13) HB2 CYS 54 + HA ALA 57 OK 46 99 - 46 - ~1800=21, ~1878=9...(5) HE3 LYS 37 + HA ALA 57 OK 16 100 - 16 - 8335/2.1=4, 4.8/8331=3...(4) HE2 LYS 80 + HA ALA 57 OK 12 100 - 12 - 8335/2.1=2, 3.0/8331=2...(4) HE3 LYS 80 + HA ALA 57 OK 10 95 - 11 - ~8335=2, 8335/2.1=2...(4) HB2 HIS 68 - HA ALA 57 lone 9 93 - 9 - 8335/2.1=2, ~8335=2 HB3 HIS 68 - HA ALA 57 lone 9 92 - 9 - 8335/2.1=2, ~8335=2 HE2 LYS 21 - HA ALA 57 lone 5 99 - 5 - 8335/2.1=1 Peak 8331 from cnoeabs.peaks (1.67, 3.76, 55.21 ppm; 3.59 A): 7 out of 11 assignments used, quality = 0.92: QB ALA 77 + HA ALA 57 OK 74 100 - 74 - 8805/2.1=36, 8818=20...(12) HB2 LYS 37 + HA ALA 57 OK 31 100 - 31 - 8337/2.1=5, 8327/3.0=4...(14) HB3 LYS 37 + HA ALA 57 OK 31 99 - 31 - 8337/2.1=5, ~8337=3...(14) HG12 ILE 22 + HA ALA 57 OK 11 97 - 11 - 8337/2.1=2, 2.1/7486=2...(4) HD2 LYS 26 + HA ALA 57 OK 11 100 - 11 - 8337/2.1=2, 8327/3.0=2, ~8337=1 HD3 LYS 26 + HA ALA 57 OK 11 100 - 11 - 8337/2.1=2, 8327/3.0=2, ~8337=1 HB2 LYS 26 + HA ALA 57 OK 10 87 - 12 - 4.3/8351=2, 8327/3.0=2...(5) HG3 ARG 63 - HA ALA 57 poor 10 71 - 14 - 3.0/1877=4, 8327/3.0=2...(7) HD3 LYS 80 - HA ALA 57 poor 9 63 - 15 - ~8338=2, 8327/3.0=2...(6) HD2 LYS 84 - HA ALA 57 lone 7 99 - 7 - 8337/2.1=1, 8327/3.0=1 HD3 LYS 84 - HA ALA 57 lone 7 99 - 7 - 8337/2.1=1, 8327/3.0=1 Peak 8332 from cnoeabs.peaks (0.96, 3.76, 55.21 ppm; 4.63 A): 4 out of 4 assignments used, quality = 0.99: QG1 VAL 81 + HA ALA 57 OK 75 100 - 76 - ~8614=12, 8340/2.1=12...(23) QG1 VAL 69 + HA ALA 57 OK 67 100 - 67 - 8614/2.1=31, ~8616=24...(14) QG2 VAL 81 + HA ALA 57 OK 65 89 - 73 - 8614/2.1=18, 2743/3.0=9...(21) QG2 VAL 69 + HA ALA 57 OK 62 87 - 72 - 8616/2.1=31, ~8614=22...(13) Peak 8334 from cnoeabs.peaks (3.13, 0.43, 16.07 ppm; 4.01 A): 2 out of 4 assignments used, quality = 0.96: HB2 ASP 73 + QB ALA 57 OK 80 99 - 81 - 1.8/8733=39, 4.4/8748=19...(15) HB3 PHE 74 + QB ALA 57 OK 79 99 - 80 - 3.0/8749=23, 3.8/8748=22...(19) HB3 TYR 60 - QB ALA 57 OK 44 65 - 68 - 4.7/8452=15, ~1876=15...(15) HB3 HIS 3 - QB ALA 57 lone 2 73 - 2 - Peak 8335 from cnoeabs.peaks (2.89, 0.43, 16.07 ppm; 3.96 A): 3 out of 9 assignments used, quality = 0.93: HB3 ASP 73 + QB ALA 57 OK 83 100 - 83 - 8733=50, 8721/2.1=20...(16) HB2 CYS 54 + QB ALA 57 OK 46 89 - 52 - 3.0/1800=33, 8330/2.1=7...(5) HE3 LYS 37 + QB ALA 57 OK 21 97 - 22 - 3.9/8338=5, 4.8/8337=3...(7) HE2 LYS 80 - QB ALA 57 OK 14 96 - 14 - 3.8/8338=3, 8330/2.1=2, ~8330=1 HB2 HIS 68 - QB ALA 57 OK 13 100 - 13 - 8623/8614=2, 8619/8616=1...(6) HB3 HIS 68 - QB ALA 57 OK 13 100 - 13 - 8623/8614=2, 8619/8616=1...(6) HE3 LYS 80 - QB ALA 57 poor 9 73 - 13 - 3.8/8338=3, 8330/2.1=2, ~8330=1 HG3 MET 42 - QB ALA 57 poor 6 60 - 11 - ~7997=3, ~6750=1, 8004/4.8=1 HE2 LYS 21 - QB ALA 57 lone 6 85 - 7 - Peak 8336 from cnoeabs.peaks (2.08, 0.43, 16.07 ppm; 3.63 A): 3 out of 8 assignments used, quality = 0.77: QE MET 27 + QB ALA 57 OK 68 92 - 75 - 7582=46, 7563/3.6=16...(12) HB2 MET 82 + QB ALA 57 OK 19 98 - 20 - 4.0/1879=3, 2758/2.9=3...(8) HB3 PRO 43 + QB ALA 57 OK 11 100 - 11 - 4.1/8356=2, 1515/8801=1 HB ILE 38 - QB ALA 57 poor 10 68 - 14 - 8360/3.6=2, ~7873=2...(7) HB3 GLU 13 - QB ALA 57 lone 10 99 - 10 - ~6742=3, 2758/2.9=1 HG3 GLU 13 - QB ALA 57 lone 4 98 - 4 - 128/8236=1 HG2 PRO 43 - QB ALA 57 lone 4 87 - 5 - HB3 ARG 65 - QB ALA 57 lone 3 81 - 4 - 2158/4.8=1 Peak 8337 from cnoeabs.peaks (1.67, 0.43, 16.07 ppm; 3.39 A): 4 out of 10 assignments used, quality = 0.89: QB ALA 77 + QB ALA 57 OK 76 100 - 76 - 8805=48, 2.9/8801=14...(13) HB2 LYS 37 + QB ALA 57 OK 29 100 - 29 - 3.0/1878=5, 8331/2.1=4...(10) HB3 LYS 37 + QB ALA 57 OK 29 100 - 29 - 3.0/1878=5, 3.0/8338=4...(10) HG12 ILE 22 + QB ALA 57 OK 10 99 - 10 - 8331/2.1=2, 8327/2.9=1 HD2 LYS 26 - QB ALA 57 lone 9 100 - 9 - 8331/2.1=2, 8327/2.9=1 HD3 LYS 26 - QB ALA 57 lone 9 100 - 9 - 8331/2.1=2, 8327/2.9=1 HB2 LYS 26 - QB ALA 57 poor 9 78 - 11 - 4.3/8355=4, 8327/2.9=2...(5) HG3 ARG 63 - QB ALA 57 poor 7 60 - 11 - ~1877=2, 8327/2.9=2...(5) HD2 LYS 84 - QB ALA 57 lone 6 100 - 6 - HD3 LYS 84 - QB ALA 57 lone 6 100 - 6 - Peak 8338 from cnoeabs.peaks (1.37, 0.43, 16.07 ppm; 4.22 A): 5 out of 5 assignments used, quality = 0.82: QB ALA 61 + QB ALA 57 OK 55 81 - 69 - 2.9/8452=23, 8453=18...(18) HG3 LYS 37 + QB ALA 57 OK 30 97 - 32 - 4.0/1878=6, 3.0/8337=6...(10) QB ALA 48 + QB ALA 57 OK 20 99 - 20 - 8453=4, 2.1/8341=2...(8) HG2 LYS 80 + QB ALA 57 OK 19 71 - 27 - 8810/8805=4, ~2645=2...(12) HB3 LEU 20 + QB ALA 57 OK 12 100 - 12 - 395/1800=2, 8810/8805=1 Peak 8339 from cnoeabs.peaks (1.07, 0.43, 16.07 ppm; 4.07 A): 3 out of 3 assignments used, quality = 0.65: QG1 VAL 53 + QB ALA 57 OK 51 76 - 68 - 8235=32, 3.2/8236=13...(15) HB2 LEU 35 + QB ALA 57 OK 19 99 - 19 - 1076/2.1=4, 3.0/1880=3...(9) QG2 VAL 50 + QB ALA 57 OK 10 100 - 10 - 8807/8805=1, 8264/1800=1 Peak 8340 from cnoeabs.peaks (0.96, 0.43, 16.07 ppm; 3.21 A): 4 out of 4 assignments used, quality = 0.96: QG1 VAL 69 + QB ALA 57 OK 64 100 - 64 - 8614=32, 2.1/8616=14...(20) QG1 VAL 81 + QB ALA 57 OK 55 100 - 55 - 2.1/8614=12, 2737/2.9=6...(27) QG2 VAL 69 + QB ALA 57 OK 53 87 - 61 - 2.1/8614=21, 8616=13...(18) QG2 VAL 81 + QB ALA 57 OK 50 89 - 57 - 8614=18, 2743/2.9=5...(22) Peak 8341 from cnoeabs.peaks (4.03, 0.43, 16.07 ppm; 3.32 A): 7 out of 10 assignments used, quality = 0.90: HA PHE 74 + QB ALA 57 OK 66 100 - 66 - 8749=31, 3.0/8748=17...(14) HA ALA 61 + QB ALA 57 OK 35 90 - 39 - 3.0/8452=12, 2.1/8453=11...(8) HA THR 30 + QB ALA 57 OK 27 100 - 27 - 8749=11, ~6353=2...(8) HA ARG 63 + QB ALA 57 OK 14 100 - 14 - 3.6/1882=3, ~6746=2...(5) HA ILE 33 + QB ALA 57 OK 13 100 - 13 - 3.0/8353=3, 8343/2.9=1...(4) HA ALA 79 + QB ALA 57 OK 11 100 - 11 - 2615/2.9=3, ~7113=2...(4) HA2 GLY 32 + QB ALA 57 OK 10 99 - 10 - 3.5/8353=2, 1.8/1880=2 HA ALA 48 - QB ALA 57 lone 9 97 - 9 - 2.1/8338=3, 2615/2.9=2 HD3 PRO 11 - QB ALA 57 lone 7 100 - 7 - 2579/8805=1 HA3 GLY 44 - QB ALA 57 lone 7 85 - 9 - 3.0/8356=2, ~1875=1 Peak 8342 from cnoeabs.peaks (4.02, 3.76, 55.21 ppm; 4.81 A): 3 out of 10 assignments used, quality = 0.96: HA PHE 74 + HA ALA 57 OK 83 100 - 83 - 8749/2.1=30, ~8748=24...(16) HA ALA 61 + HA ALA 57 OK 64 96 - 67 - ~8452=21, ~8453=20...(9) HA THR 30 + HA ALA 57 OK 34 99 - 34 - 8749/2.1=11, 8768=5...(8) HA ARG 63 - HA ALA 57 OK 28 100 - 28 - ~6746=4, 3.6/1874=4...(8) HA ILE 33 - HA ALA 57 OK 20 99 - 20 - ~8353=3, 8341/2.1=3...(5) HA ALA 79 - HA ALA 57 OK 20 99 - 20 - 2615/3.0=5, ~7113=4...(6) HA2 GLY 32 - HA ALA 57 OK 16 100 - 16 - 8341/2.1=3, 3.5/6392=2...(6) HA ALA 48 - HA ALA 57 OK 16 92 - 17 - ~8338=4, ~8453=4...(4) HA3 GLY 44 - HA ALA 57 OK 14 92 - 15 - 3.0/1875=4, ~8356=3...(5) HD3 PRO 11 - HA ALA 57 OK 11 100 - 11 - ~6750=2, 8341/2.1=2, 8343/3.0=2 Peak 8346 from cnoeabs.peaks (4.14, 3.76, 55.21 ppm; 4.81 A): 2 out of 6 assignments used, quality = 0.94: HA TYR 60 + HA ALA 57 OK 84 100 - 84 - 3.0/1877=29, 3.0/1876=25...(12) HA ASP 73 + HA ALA 57 OK 63 83 - 76 - ~8733=26, 3.0/8721=23...(13) HA LEU 62 - HA ALA 57 OK 30 100 - 30 - 8347/2.1=7, 8722=5...(8) HB THR 30 - HA ALA 57 OK 21 83 - 25 - ~8749=7, ~8341=4...(6) HA PRO 43 - HA ALA 57 OK 10 73 - 14 - 3.6/1875=3, ~8336=3...(4) HA ARG 31 - HA ALA 57 poor 8 68 - 12 - ~6746=3, 3.6/6387=2, 8347/2.1=1 Peak 8347 from cnoeabs.peaks (4.14, 0.43, 16.07 ppm; 4.99 A): 3 out of 6 assignments used, quality = 0.98: HA TYR 60 + QB ALA 57 OK 88 100 - 88 - 3.6/8452=29, ~1877=21...(18) HA ASP 73 + QB ALA 57 OK 72 83 - 87 - 3.0/8733=42, 3.6/8748=35...(14) HA LEU 62 + QB ALA 57 OK 47 100 - 47 - 4.9/8453=19, 8734=8...(11) HB THR 30 - QB ALA 57 OK 26 83 - 31 - 3.0/8749=11, 8346/2.1=4...(9) HA PRO 43 - QB ALA 57 OK 13 73 - 18 - 3.6/8356=4, 2.3/8336=4...(7) HA ARG 31 - QB ALA 57 poor 9 68 - 13 - ~6746=3, 7071/8801=2, 8346/2.1=1 Peak 8349 from cnoeabs.peaks (7.17, 3.76, 55.21 ppm; 3.58 A): 5 out of 6 assignments used, quality = 0.91: QD TYR 60 + HA ALA 57 OK 68 100 - 68 - 2.2/8350=19, 2.5/1877=19...(15) QD PHE 74 + HA ALA 57 OK 42 83 - 50 - ~8353=10, 8352/2.1=9...(10) HZ PHE 74 + HA ALA 57 OK 26 85 - 31 - ~8353=10, ~8761=7...(6) H LYS 37 + HA ALA 57 OK 26 78 - 33 - 6460=5, ~1878=3...(13) H ARG 25 + HA ALA 57 OK 16 97 - 16 - 8352/2.1=4, 8348/3.0=2...(4) HD2 HIS 23 - HA ALA 57 lone 5 97 - 5 - 8352/2.1=1 Peak 8350 from cnoeabs.peaks (6.60, 3.76, 55.21 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.72: QE TYR 60 + HA ALA 57 OK 72 100 - 72 - 4.4/1877=23, 4.4/1876=19...(10) Peak 8351 from cnoeabs.peaks (7.61, 3.76, 55.21 ppm; 6.30 A): 3 out of 4 assignments used, quality = 0.94: H MET 59 + HA ALA 57 OK 86 100 - 86 - 6773/3.6=39, 6772=26...(8) H MET 27 + HA ALA 57 OK 47 98 - 48 - 8355/2.1=16, 6766/3.6=13...(9) HD22 ASN 12 + HA ALA 57 OK 26 100 - 26 - 8355/2.1=6, 6755/3.0=5...(8) HE22 GLN 83 - HA ALA 57 OK 18 92 - 19 - 8355/2.1=4, 6755/3.0=4...(6) Peak 8352 from cnoeabs.peaks (7.16, 0.43, 16.07 ppm; 3.68 A): 3 out of 6 assignments used, quality = 0.95: QD TYR 60 + QB ALA 57 OK 70 97 - 72 - ~8350=14, 8349/2.1=13...(20) QD PHE 74 + QB ALA 57 OK 67 95 - 71 - 2.2/8353=17, 3.7/8749=16...(17) HZ PHE 74 + QB ALA 57 OK 49 96 - 52 - 2.2/8353=17, 3.8/9043=6...(14) H ARG 25 - QB ALA 57 OK 28 100 - 28 - 7565/7582=5, 8349/2.1=3...(13) H LYS 37 - QB ALA 57 OK 19 60 - 32 - 3.0/1878=6, 8349/2.1=5...(11) HD2 HIS 23 - QB ALA 57 lone 8 100 - 7 - 8349/2.1=1 Peak 8353 from cnoeabs.peaks (7.24, 0.43, 16.07 ppm; 4.19 A): 4 out of 4 assignments used, quality = 0.82: QE PHE 74 + QB ALA 57 OK 71 100 - 71 - 6.5/8748=12, 8761=12...(14) HD22 ASN 28 + QB ALA 57 OK 18 87 - 20 - 7564/7582=4, 8641/8614=3...(9) H ILE 33 + QB ALA 57 OK 16 76 - 20 - 8255/1800=3, 8253/8235=3...(9) HE ARG 16 + QB ALA 57 OK 10 97 - 10 - 7564/7582=3, 8253/8235=2 Peak 8354 from cnoeabs.peaks (7.46, 0.43, 16.07 ppm; 4.59 A): 2 out of 2 assignments used, quality = 0.82: H PHE 74 + QB ALA 57 OK 80 89 - 90 - 8748=44, 4.4/8733=28...(17) H LEU 41 + QB ALA 57 OK 12 76 - 15 - 6537/2.9=2, 6536/4.8=2...(5) Peak 8355 from cnoeabs.peaks (7.61, 0.43, 16.07 ppm; 4.98 A): 4 out of 4 assignments used, quality = 0.94: H MET 59 + QB ALA 57 OK 79 100 - 79 - 4.5/6763=34, 6775/4.8=23...(10) H MET 27 + QB ALA 57 OK 57 98 - 58 - 5.5/7582=29, 6766/3.6=11...(12) HD22 ASN 12 + QB ALA 57 OK 21 100 - 20 - 8351/2.1=4, 6766/3.6=3...(8) HE22 GLN 83 + QB ALA 57 OK 14 92 - 15 - 6755/2.9=3, 8351/2.1=2...(6) Peak 8356 from cnoeabs.peaks (7.99, 0.43, 16.07 ppm; 4.78 A): 2 out of 3 assignments used, quality = 0.97: H ALA 77 + QB ALA 57 OK 87 98 - 89 - 2.9/8805=44, 8801=42...(19) H TYR 60 + QB ALA 57 OK 79 99 - 81 - 6786/2.1=23, 4.6/8452=22...(14) H GLY 44 - QB ALA 57 OK 26 99 - 26 - 1875/2.1=4, 4.1/8336=3...(9) Peak 8359 from cnoeabs.peaks (8.42, 3.84, 46.46 ppm; 6.20 A): 3 out of 3 assignments used, quality = 0.90: H GLU 56 + HA3 GLY 58 OK 77 99 - 78 - 8324/4.8=31, 6759/3.0=23...(15) H ARG 63 + HA3 GLY 58 OK 47 99 - 48 - 6759/3.0=12, 4.6/6822=11...(10) H ARG 31 + HA3 GLY 58 OK 19 97 - 19 - 6759/3.0=5, 8370/3.6=3...(5) Peak 8364 from cnoeabs.peaks (0.97, 3.70, 46.46 ppm; 3.69 A): 4 out of 8 assignments used, quality = 0.90: QG2 VAL 69 + HA2 GLY 58 OK 68 99 - 68 - 8618=36, 8617/1.8=19...(9) QG1 VAL 69 + HA2 GLY 58 OK 57 93 - 61 - 2.1/8618=25, ~8617=12...(10) QG1 VAL 81 + HA2 GLY 58 OK 19 99 - 19 - 8340/4.8=4, 8366/1.8=4...(6) HG13 ILE 38 + HA2 GLY 58 OK 12 78 - 15 - 3.0/8365=3, 8366/1.8=2...(7) QG2 VAL 81 - HA2 GLY 58 poor 10 60 - 16 - 8614/4.8=6, ~8366=2...(5) QD1 LEU 29 - HA2 GLY 58 lone 5 60 - 8 - 8363/3.0=2, 7611/3.6=2 QG1 VAL 50 - HA2 GLY 58 lone 2 73 - 3 - QG2 ILE 19 - HA2 GLY 58 lone 2 60 - 3 - Peak 8365 from cnoeabs.peaks (2.10, 3.70, 46.46 ppm; 4.35 A): 6 out of 10 assignments used, quality = 0.93: QE MET 27 + HA2 GLY 58 OK 81 100 - 82 - 7559=33, 7558/1.8=30...(10) HB2 MET 27 + HA2 GLY 58 OK 25 65 - 38 - 4.3/7559=18, 801/3.6=6...(7) HB ILE 38 + HA2 GLY 58 OK 23 99 - 23 - 8367/1.8=5, 8360/3.0=4...(9) HB2 MET 82 + HA2 GLY 58 OK 15 97 - 15 - 8367/1.8=4, 8360/3.0=3...(6) HB3 GLU 75 + HA2 GLY 58 OK 14 95 - 15 - 8367/1.8=3, 8360/3.0=2...(4) HB2 LEU 41 + HA2 GLY 58 OK 14 96 - 14 - 4.6/8000=3, 4.0/6536=3...(4) HB3 MET 82 - HA2 GLY 58 poor 9 76 - 12 - ~8367=3, 8360/3.0=2...(4) HB3 GLU 13 - HA2 GLY 58 lone 8 95 - 8 - 8367/1.8=2, 8360/3.0=1 HB3 PRO 43 - HA2 GLY 58 lone 5 73 - 6 - 8336/4.8=2, 8367/1.8=1 HG3 GLU 13 - HA2 GLY 58 lone 3 63 - 5 - ~8367=1 Peak 8366 from cnoeabs.peaks (0.97, 3.84, 46.46 ppm; 3.81 A): 5 out of 8 assignments used, quality = 0.93: QG2 VAL 69 + HA3 GLY 58 OK 69 99 - 70 - 8618/1.8=28, 8617=26...(9) QG1 VAL 69 + HA3 GLY 58 OK 62 93 - 67 - 2.1/8617=19, ~8618=17...(11) QG1 VAL 81 + HA3 GLY 58 OK 21 99 - 21 - 8340/4.8=4, 8364/1.8=4...(6) HG13 ILE 38 + HA3 GLY 58 OK 13 78 - 16 - 3.0/8367=3, 8364/1.8=3...(7) QG2 VAL 81 + HA3 GLY 58 OK 12 60 - 20 - 8614/4.8=7, ~8364=3...(6) QD1 LEU 29 - HA3 GLY 58 lone 5 60 - 9 - 8363/3.0=2, 7611/3.6=2...(4) QG1 VAL 50 - HA3 GLY 58 lone 2 73 - 3 - QG2 ILE 19 - HA3 GLY 58 lone 2 60 - 4 - Peak 8367 from cnoeabs.peaks (2.10, 3.84, 46.46 ppm; 4.26 A): 4 out of 9 assignments used, quality = 0.89: QE MET 27 + HA3 GLY 58 OK 81 100 - 81 - 7558=31, 7559/1.8=30...(11) HB ILE 38 + HA3 GLY 58 OK 19 97 - 20 - 8365/1.8=4, 8360/3.0=4...(7) HB2 MET 82 + HA3 GLY 58 OK 14 99 - 14 - 8336/4.8=3, 8365/1.8=3...(5) HB3 GLU 75 + HA3 GLY 58 OK 13 89 - 15 - 4.0/7033=4, 8365/1.8=3...(4) HB3 GLU 13 - HA3 GLY 58 lone 8 98 - 8 - 8365/1.8=2, 8336/4.8=1 HB2 LEU 41 - HA3 GLY 58 lone 8 90 - 9 - 8365/1.8=3, 8360/3.0=1 HB3 MET 82 - HA3 GLY 58 poor 7 65 - 10 - 8360/3.0=2, ~8365=2...(4) HB3 PRO 43 - HA3 GLY 58 lone 5 83 - 6 - 8336/4.8=2 HG3 GLU 13 - HA3 GLY 58 lone 4 73 - 5 - Peak 8368 from cnoeabs.peaks (0.43, 3.70, 46.46 ppm; 6.06 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 57 + HA2 GLY 58 OK 100 100 - 100 - 4.8=100 Peak 8369 from cnoeabs.peaks (0.43, 3.84, 46.46 ppm; 5.83 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 57 + HA3 GLY 58 OK 100 100 - 100 - 4.8=100 Peak 8371 from cnoeabs.peaks (8.42, 4.26, 57.31 ppm; 5.04 A): 2 out of 4 assignments used, quality = 0.94: H ARG 63 + HA MET 59 OK 80 100 - 80 - 6838=33, 4.6/1903=25...(11) H GLU 56 + HA MET 59 OK 69 100 - 69 - 8370/3.0=14, ~6770=12...(16) H ARG 31 - HA MET 59 OK 22 99 - 22 - 1955/4.9=6, 6835/1903=3...(8) H ASP 85 - HA MET 59 poor 9 57 - 15 - 4.6/7204=3, 8370/3.0=3...(4) Peak 8375 from cnoeabs.peaks (0.88, 4.26, 57.31 ppm; 3.76 A): 4 out of 7 assignments used, quality = 0.91: QD1 LEU 62 + HA MET 59 OK 66 100 - 67 - 4.7/1903=14, 3.1/1904=13...(16) QD2 LEU 62 + HA MET 59 OK 62 90 - 68 - 4.7/1903=14, 3.1/1904=13...(16) QD1 LEU 41 + HA MET 59 OK 15 93 - 16 - 3.1/1904=2, 8381/3.7=1...(7) QD2 LEU 41 + HA MET 59 OK 15 95 - 16 - 8381/3.7=2, 3.1/1904=2...(6) QD1 ILE 19 - HA MET 59 lone 8 99 - 8 - 4.9/6137=2 QD1 ILE 33 - HA MET 59 lone 4 71 - 6 - QG1 VAL 78 - HA MET 59 lone 3 71 - 4 - Peak 8377 from cnoeabs.peaks (3.87, 1.94, 16.55 ppm; 4.96 A): 6 out of 7 assignments used, quality = 0.89: HA GLU 56 + QE MET 59 OK 68 98 - 70 - 8992/3.4=19, 1915/4.1=14...(18) HA GLU 40 + QE MET 59 OK 31 100 - 31 - 8388/3.4=6, 1915/4.1=6...(6) HA2 GLY 52 + QE MET 59 OK 21 100 - 21 - 8388/3.4=3, 1915/4.1=3...(8) HA VAL 67 + QE MET 59 OK 18 78 - 24 - 1915/4.1=5, 1906/4.1=5...(8) HA LEU 20 + QE MET 59 OK 11 85 - 13 - 1915/4.1=2, 1906/4.1=2...(6) HA GLU 14 + QE MET 59 OK 11 78 - 14 - 1915/4.1=3, 1906/4.1=2...(6) HA ARG 65 - QE MET 59 poor 9 65 - 14 - ~6882=2, 8388/3.4=2...(4) Peak 8378 from cnoeabs.peaks (1.15, 1.94, 16.55 ppm; 3.90 A): 4 out of 4 assignments used, quality = 0.62: QG2 THR 55 + QE MET 59 OK 31 100 - 31 - 8290/3.4=8, 8380/3.4=7...(7) QG2 VAL 53 + QE MET 59 OK 18 98 - 18 - 8380/3.4=4, 8374/6.2=2...(6) HB2 LEU 17 + QE MET 59 OK 18 87 - 20 - 8380/3.4=4, 3.1/8379=4...(6) HG3 ARG 16 + QE MET 59 OK 18 89 - 20 - 8380/3.4=6, 1.8/1943=3...(8) Peak 8379 from cnoeabs.peaks (0.87, 1.94, 16.55 ppm; 3.65 A): 4 out of 6 assignments used, quality = 0.67: QD2 LEU 62 + QE MET 59 OK 37 100 - 38 - 8479=8, 2.1/8480=6...(11) QD1 LEU 62 + QE MET 59 OK 28 83 - 35 - 8480=7, 2.1/8479=6...(11) QD2 LEU 41 + QE MET 59 OK 14 100 - 14 - 2.1/7985=3, 8381/3.4=2...(4) QD2 LEU 17 + QE MET 59 OK 13 81 - 16 - 3.1/8378=5, ~8380=2...(6) QD1 LEU 41 - QE MET 59 poor 7 60 - 12 - 7985=2, 8381/3.4=1...(4) QD1 ILE 19 - QE MET 59 lone 3 81 - 4 - Peak 8380 from cnoeabs.peaks (1.14, 2.59, 31.81 ppm; 4.70 A): 4 out of 4 assignments used, quality = 0.78: QG2 THR 55 + HG3 MET 59 OK 44 99 - 45 - 8290/1.8=14, 8378/3.4=13...(7) HG3 ARG 16 + HG3 MET 59 OK 33 95 - 35 - 8378/3.4=8, 1.8/1935=4...(14) HB2 LEU 17 + HG3 MET 59 OK 26 78 - 33 - 8378/3.4=8, 8382/1.8=4...(13) QG2 VAL 53 + HG3 MET 59 OK 21 95 - 22 - 8378/3.4=8, 8374/5.0=4...(4) Peak 8381 from cnoeabs.peaks (0.87, 2.59, 31.81 ppm; 5.35 A): 5 out of 6 assignments used, quality = 0.94: QD2 LEU 62 + HG3 MET 59 OK 64 99 - 65 - 8379/3.4=16, 8375/3.7=14...(14) QD1 LEU 62 + HG3 MET 59 OK 61 95 - 64 - 8375/3.7=15, 8463/5.0=12...(14) QD2 LEU 41 + HG3 MET 59 OK 31 100 - 31 - 8379/3.4=6, 8375/3.7=4...(9) QD2 LEU 17 + HG3 MET 59 OK 22 63 - 35 - 3.1/8380=8, 8379/3.4=6...(10) QD1 LEU 41 + HG3 MET 59 OK 22 78 - 28 - ~8379=4, 8375/3.7=4...(8) QD1 ILE 19 - HG3 MET 59 lone 9 93 - 9 - 8375/3.7=2, 8379/3.4=1 Peak 8382 from cnoeabs.peaks (1.15, 2.53, 31.81 ppm; 4.76 A): 5 out of 16 assignments used, quality = 0.93: QG2 THR 55 + HG2 MET 59 OK 46 100 - 47 - 8378/3.4=13, 8380/1.8=13...(6) QG2 THR 55 + HG2 MET 27 OK 46 99 - 46 - 8290/1.8=14, 8292/3.3=11...(9) QG2 THR 55 + HG3 MET 27 OK 45 98 - 46 - 8290/1.8=14, 8290=11...(9) HB2 LEU 17 + HG2 MET 59 OK 34 97 - 35 - 8380/1.8=8, 8378/3.4=8...(13) HG3 ARG 16 + HG2 MET 59 OK 29 73 - 39 - 8380/1.8=10, 8378/3.4=8...(16) QG2 VAL 53 - HG2 MET 59 OK 24 100 - 24 - 8378/3.4=8, 8380/1.8=6...(4) HG3 ARG 16 - HG2 MET 27 OK 12 72 - 16 - ~835=2, ~7559=1...(5) HG3 ARG 16 - HG3 MET 27 OK 11 71 - 15 - ~835=2, 4.0/8715=1...(5) QG2 VAL 53 - HG2 MET 27 lone 9 100 - 9 - 8222/3.3=2 QG2 VAL 53 - HG3 MET 27 lone 9 99 - 9 - 8222/3.3=2 HB2 LEU 17 - HG2 MET 27 lone 6 95 - 7 - ~7556=1 HB2 LEU 17 - HG3 MET 27 lone 6 94 - 7 - ~7556=1 QG2 THR 55 - HG3 MET 76 lone 6 85 - 7 - 8290=1 HG3 ARG 16 - HG3 MET 76 lone 5 57 - 9 - 224/4.9=2, ~7302=1 QG2 VAL 53 - HG3 MET 76 lone 5 86 - 6 - HB2 LEU 17 - HG3 MET 76 lone 5 80 - 6 - ~7332=1 Peak 8383 from cnoeabs.peaks (0.89, 2.53, 31.81 ppm; 5.83 A): 6 out of 28 assignments used, quality = 1.00: QD1 LEU 62 + HG2 MET 59 OK 76 100 - 77 - 8375/3.7=17, 8463/5.0=16...(16) QD1 LEU 41 + HG2 MET 27 OK 71 95 - 74 - 7976/1.8=12, ~804=8...(27) QD1 LEU 41 + HG3 MET 27 OK 70 94 - 74 - 7976/1.8=11, ~804=8...(28) QD2 LEU 41 + HG2 MET 27 OK 65 89 - 73 - ~7976=10, ~804=8...(27) QD2 LEU 41 + HG3 MET 27 OK 64 88 - 73 - ~7976=10, ~804=8...(28) QD2 LEU 62 + HG2 MET 59 OK 63 85 - 75 - 8375/3.7=16, 8381/1.8=13...(16) QD1 LEU 62 - HG3 MET 76 OK 44 86 - 51 - 2.1/8478=9, 3.1/8469=6...(23) QD1 LEU 41 - HG2 MET 59 OK 35 97 - 35 - ~8381=5, ~8379=5...(10) QD2 LEU 62 - HG3 MET 76 OK 34 67 - 51 - 8478=8, 3.1/8469=6...(22) QD2 LEU 41 - HG2 MET 59 OK 33 90 - 36 - 8381/1.8=6, 8379/3.4=5...(11) QD1 LEU 62 - HG2 MET 27 OK 27 100 - 27 - 2.1/8478=3, ~8478=3...(11) QD1 LEU 62 - HG3 MET 27 OK 26 99 - 27 - 2.1/8478=3, ~8478=3...(11) QD2 LEU 62 - HG2 MET 27 OK 21 83 - 25 - 8478/1.8=3, 8478=3...(11) QD2 LEU 62 - HG3 MET 27 OK 20 82 - 25 - 8478/1.8=3, 8478=3...(11) QD1 LEU 41 - HG3 MET 76 OK 18 80 - 22 - 7975/3.0=2, ~8797=2...(7) QD2 LEU 41 - HG3 MET 76 OK 16 73 - 21 - ~8797=2, ~7975=2...(8) QD1 ILE 19 - HG3 MET 27 OK 14 99 - 14 - ~7579=2, ~7578=2 QD1 ILE 19 - HG2 MET 27 OK 14 99 - 14 - ~7579=2, ~7578=2 QD1 ILE 19 - HG3 MET 76 OK 13 86 - 15 - ~9058=2, ~7402=2...(6) QD1 ILE 19 - HG2 MET 59 OK 12 100 - 11 - 8375/3.7=2, 8381/1.8=2 QD1 ILE 33 - HG2 MET 59 OK 10 78 - 13 - ~1934=2, 8375/3.7=1 QG1 VAL 78 - HG3 MET 76 poor 7 61 - 11 - 8861/3.0=2, ~8033=1 QG1 VAL 78 - HG2 MET 59 lone 7 78 - 8 - QD1 ILE 33 - HG3 MET 27 lone 6 76 - 7 - QD1 ILE 33 - HG2 MET 27 lone 5 77 - 7 - QG1 VAL 78 - HG3 MET 27 lone 5 76 - 7 - ~8855=1 QG1 VAL 78 - HG2 MET 27 lone 5 77 - 6 - ~8855=1 QD1 ILE 33 - HG3 MET 76 lone 4 61 - 6 - Peak 8384 from cnoeabs.peaks (3.87, 4.26, 57.31 ppm; 5.54 A): 4 out of 8 assignments used, quality = 0.95: HA GLU 56 + HA MET 59 OK 81 95 - 86 - 6770/3.0=23, 8992/3.7=20...(21) HA GLU 40 + HA MET 59 OK 41 100 - 41 - 6770/3.0=8, 1915/3.0=7...(9) HA3 GLY 58 + HA MET 59 OK 40 63 - 64 - ~6773=24, 6775/3.0=21...(10) HA VAL 67 + HA MET 59 OK 29 68 - 42 - 6785/3.6=10, 1915/3.0=6...(13) HA2 GLY 52 - HA MET 59 OK 25 99 - 26 - 6770/3.0=4, 8377/4.9=4...(9) HA ARG 65 - HA MET 59 OK 21 76 - 28 - 6789/3.6=5, 8532/4.9=5...(11) HA GLU 14 - HA MET 59 OK 19 68 - 27 - 3.6/6077=5, 1915/3.0=3...(9) HA LEU 20 - HA MET 59 OK 16 76 - 21 - 6785/3.6=4, 6770/3.0=3...(7) Peak 8386 from cnoeabs.peaks (1.63, 4.26, 57.31 ppm; 4.42 A): 3 out of 11 assignments used, quality = 0.87: HG LEU 62 + HA MET 59 OK 76 99 - 77 - 3.0/1904=17, 3.0/1904=17...(12) HB3 MET 76 + HA MET 59 OK 39 100 - 39 - 2547/3.6=7, 1.8/1905=5...(11) HG3 ARG 31 + HA MET 59 OK 12 100 - 12 - 4.6/8371=2, 2013/1903=2...(5) HG LEU 20 - HA MET 59 lone 7 100 - 7 - 3.7/8384=1 HG2 ARG 66 - HA MET 59 lone 6 100 - 6 - HG3 ARG 66 - HA MET 59 lone 6 100 - 6 - HG12 ILE 38 - HA MET 59 lone 5 99 - 5 - HB2 LYS 51 - HA MET 59 lone 5 97 - 5 - HD3 LYS 37 - HA MET 59 lone 5 93 - 5 - HD2 LYS 21 - HA MET 59 lone 4 100 - 4 - HD3 LYS 21 - HA MET 59 lone 4 100 - 4 - Peak 8388 from cnoeabs.peaks (3.87, 2.59, 31.81 ppm; 4.53 A): 6 out of 8 assignments used, quality = 0.90: HA GLU 56 + HG3 MET 59 OK 70 95 - 75 - 8992=25, 8991/1.8=14...(19) HA GLU 40 + HG3 MET 59 OK 34 100 - 34 - 8992=8, 1915/3.0=6...(7) HA3 GLY 58 + HG3 MET 59 OK 19 63 - 30 - 3.6/6780=22, 8384/3.7=3...(5) HA VAL 67 + HG3 MET 59 OK 19 68 - 27 - 1915/3.0=5, 1906/3.0=5...(11) HA2 GLY 52 + HG3 MET 59 OK 17 99 - 17 - 8377/3.4=3, 1915/3.0=3...(7) HA ARG 65 + HG3 MET 59 OK 10 76 - 13 - ~6882=2, 8384/3.7=2...(5) HA GLU 14 - HG3 MET 59 poor 9 68 - 13 - 1915/3.0=3, 8377/3.4=2...(5) HA LEU 20 - HG3 MET 59 poor 9 76 - 12 - 1915/3.0=2, 8377/3.4=2...(5) Peak 8393 from cnoeabs.peaks (9.05, 1.94, 16.55 ppm; 5.80 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8394 from cnoeabs.peaks (7.99, 6.60, 118.86 ppm; 4.34 A): 2 out of 3 assignments used, quality = 0.98: H ALA 77 + QE TYR 60 OK 89 96 - 93 - 8827=48, 3.0/8825=37...(15) H TYR 60 + QE TYR 60 OK 83 100 - 84 - 6.5=30, 6800/2.2=28...(12) H GLY 44 - QE TYR 60 OK 20 98 - 20 - 8395/2.2=3, 1967/4.4=3...(9) Peak 8395 from cnoeabs.peaks (7.98, 7.17, 132.78 ppm; 5.76 A): 2 out of 3 assignments used, quality = 1.00: H TYR 60 + QD TYR 60 OK 100 100 - 100 - 4.5=100 H ALA 77 + QD TYR 60 OK 87 90 - 97 - 8827/2.2=45, ~8825=37...(16) H GLY 44 - QD TYR 60 OK 32 95 - 33 - 1948/3.7=6, 6810/4.5=6...(8) Peak 8396 from cnoeabs.peaks (7.34, 4.14, 61.56 ppm; 5.28 A): 3 out of 3 assignments used, quality = 0.83: H GLU 64 + HA TYR 60 OK 58 99 - 59 - 4.6/1955=17, 6858=12...(13) H GLY 58 + HA TYR 60 OK 52 89 - 59 - 6787/3.0=21, 3.6/8346=14...(8) HE ARG 36 + HA TYR 60 OK 16 85 - 19 - 4.8/8411=4, 6856/1955=3...(8) Peak 8398 from cnoeabs.peaks (4.19, 6.60, 118.86 ppm; 3.67 A): 2 out of 5 assignments used, quality = 0.86: HA ALA 77 + QE TYR 60 OK 80 97 - 82 - 8825=48, 2.1/8822=30...(13) HA ARG 25 + QE TYR 60 OK 29 97 - 31 - 627/2.2=6, 3.0/8403=4...(11) HB THR 55 - QE TYR 60 lone 9 100 - 9 - 8309/8304=2, 8288/8302=2...(4) HA PRO 43 - QE TYR 60 lone 6 68 - 9 - 3.6/8394=2 HA SER 86 - QE TYR 60 lone 2 90 - 2 - Peak 8399 from cnoeabs.peaks (4.10, 6.60, 118.86 ppm; 4.97 A): 3 out of 6 assignments used, quality = 0.74: HA MET 76 + QE TYR 60 OK 54 65 - 82 - 3.6/8827=38, 4.3/8822=33...(7) HA LYS 80 + QE TYR 60 OK 29 98 - 29 - 3.0/8883=15, 3.0/8403=6...(4) HA ASP 73 + QE TYR 60 OK 20 73 - 27 - ~8738=8, 8736/2.2=7...(7) HA ARG 31 - QE TYR 60 poor 9 87 - 10 - 7071/8827=2, 3.0/8405=2...(5) HA3 GLY 47 - QE TYR 60 lone 6 98 - 6 - 8097/8883=2 HB THR 30 - QE TYR 60 lone 4 73 - 6 - 7071/8827=2 Peak 8400 from cnoeabs.peaks (3.74, 6.60, 118.86 ppm; 5.51 A): 7 out of 7 assignments used, quality = 0.94: HA ALA 57 + QE TYR 60 OK 68 83 - 83 - 8350=41, 1877/4.4=23...(10) HA ARG 36 + QE TYR 60 OK 50 99 - 51 - 1123/2.2=11, 3.0/8301=10...(13) HA LEU 35 + QE TYR 60 OK 23 92 - 24 - 7810/2.2=9, ~6440=4...(5) HA VAL 81 + QE TYR 60 OK 22 100 - 22 - 8401/2.2=4, 7074/8827=4...(7) HA ILE 19 + QE TYR 60 OK 16 100 - 16 - 7378/2.2=4, ~7379=3...(6) HA GLU 75 + QE TYR 60 OK 14 96 - 14 - 7074/8827=4, ~8770=3...(5) HD2 PRO 11 + QE TYR 60 OK 13 76 - 17 - 3.0/8402=4, 2.3/8404=3...(5) Peak 8401 from cnoeabs.peaks (3.75, 7.17, 132.78 ppm; 4.86 A): 3 out of 6 assignments used, quality = 0.97: HA ALA 57 + QD TYR 60 OK 88 98 - 90 - 8350/2.2=37, 1877/2.5=32...(16) HA ARG 36 + QD TYR 60 OK 62 100 - 62 - 1123=10, 1966/2.5=8...(17) HA LEU 35 + QD TYR 60 OK 46 100 - 46 - 7810=9, 3.6/6456=6...(11) HA ILE 19 - QD TYR 60 OK 23 96 - 24 - 7378=4, 3.2/7379=3...(7) HA VAL 81 - QD TYR 60 OK 23 90 - 25 - 7378=3, 8400/2.2=3...(9) HA GLU 75 - QD TYR 60 poor 9 76 - 12 - 3.0/8770=4, 8400/2.2=2 Peak 8402 from cnoeabs.peaks (2.26, 6.60, 118.86 ppm; 5.47 A): 4 out of 7 assignments used, quality = 0.88: HG2 GLU 56 + QE TYR 60 OK 79 98 - 80 - 1.8/8304=45, 8302=39...(8) HB3 MET 42 + QE TYR 60 OK 25 95 - 26 - 8302=10, ~7990=10...(5) HB2 PRO 11 + QE TYR 60 OK 16 93 - 17 - 2.3/8404=3, 2.3/8405=2...(6) HG2 MET 42 + QE TYR 60 OK 15 68 - 21 - ~7990=8, 3.0/8302=8, ~7993=5 HG3 GLU 49 - QE TYR 60 lone 5 99 - 5 - HG2 GLN 71 - QE TYR 60 lone 5 60 - 9 - 8804/8825=2, 8814/8822=2 HG2 GLU 64 - QE TYR 60 lone 3 87 - 3 - Peak 8403 from cnoeabs.peaks (2.04, 6.60, 118.86 ppm; 4.69 A): 5 out of 11 assignments used, quality = 0.93: HG3 GLU 56 + QE TYR 60 OK 71 100 - 72 - 8304=41, 1.8/8302=27...(9) HB3 ARG 25 + QE TYR 60 OK 46 97 - 48 - 3.0/8398=9, 647/2.2=8...(13) HB2 LYS 80 + QE TYR 60 OK 37 100 - 37 - 1.8/8883=16, 3.0/8399=7...(7) HB3 LYS 26 + QE TYR 60 OK 15 100 - 15 - 1.8/8789=2, 3.7/8406=2...(7) HG2 PRO 43 + QE TYR 60 OK 11 87 - 13 - 3.8/8398=2, 1516/5.7=2...(5) HB3 MET 27 - QE TYR 60 lone 8 92 - 8 - 8797/8793=3 HB3 ARG 65 - QE TYR 60 lone 6 92 - 7 - HB3 GLU 40 - QE TYR 60 lone 6 99 - 6 - HG LEU 41 - QE TYR 60 lone 5 100 - 5 - HB2 GLU 72 - QE TYR 60 lone 3 100 - 3 - HG3 GLU 13 - QE TYR 60 lone 2 65 - 3 - Peak 8404 from cnoeabs.peaks (1.94, 6.60, 118.86 ppm; 4.89 A): 5 out of 13 assignments used, quality = 0.93: HB2 GLU 56 + QE TYR 60 OK 56 83 - 68 - 3.0/8304=32, 3.0/8302=25...(10) HB3 LYS 80 + QE TYR 60 OK 42 100 - 42 - 8883=18, 3.0/8399=8...(9) HB2 ARG 25 + QE TYR 60 OK 40 81 - 50 - 3.0/8398=10, 1.8/8403=9...(12) HB3 ARG 36 + QE TYR 60 OK 39 90 - 43 - 1.8/8301=9, 3.0/8400=7...(13) HB VAL 69 + QE TYR 60 OK 26 100 - 25 - 8883=11, ~8639=4...(4) HB VAL 81 - QE TYR 60 OK 19 99 - 20 - 3.0/8400=3, 2578/8825=2...(8) HG3 PRO 11 - QE TYR 60 OK 16 99 - 17 - 2.3/8402=3, 1.8/8405=2...(4) HG3 PRO 43 - QE TYR 60 OK 11 93 - 12 - 1.8/8403=2, 3.8/8398=2...(5) QE MET 59 - QE TYR 60 lone 9 100 - 9 - 6796/6.5=3 HB2 ARG 65 - QE TYR 60 lone 7 97 - 7 - 1.8/8403=1 QE MET 82 - QE TYR 60 lone 5 87 - 6 - HG2 GLU 75 - QE TYR 60 lone 5 76 - 7 - 4.1/8400=2, 8802/8827=1 HG2 GLU 13 - QE TYR 60 lone 2 65 - 3 - Peak 8405 from cnoeabs.peaks (1.80, 6.60, 118.86 ppm; 4.85 A): 4 out of 11 assignments used, quality = 0.95: QE MET 76 + QE TYR 60 OK 75 96 - 79 - 8793=47, 8792/2.2=19...(11) HG3 ARG 25 + QE TYR 60 OK 44 100 - 44 - 3.9/8398=8, 2.9/8403=8...(13) HG2 ARG 25 + QE TYR 60 OK 44 100 - 44 - 3.9/8398=8, 2.9/8403=8...(13) HG2 ARG 63 + QE TYR 60 OK 31 83 - 38 - ~8488=11, ~8489=9...(6) HG2 PRO 11 - QE TYR 60 OK 13 90 - 14 - 2.3/8402=3, 1.8/8404=2...(4) HB3 ARG 31 - QE TYR 60 OK 11 96 - 11 - 3.0/8399=2, 7081/8827=2...(6) HB2 ARG 31 - QE TYR 60 OK 11 96 - 11 - 3.0/8399=2, 7081/8827=2...(6) HB3 LYS 21 - QE TYR 60 lone 7 100 - 7 - 7081/8827=1 HB2 LYS 84 - QE TYR 60 lone 4 71 - 6 - HB2 ARG 66 - QE TYR 60 lone 4 97 - 4 - HB3 GLU 49 - QE TYR 60 lone 4 87 - 5 - 3.0/8402=1 Peak 8406 from cnoeabs.peaks (1.66, 6.60, 118.86 ppm; 3.73 A): 3 out of 10 assignments used, quality = 0.89: QB ALA 77 + QE TYR 60 OK 83 100 - 83 - 8822=41, 2.1/8825=35...(12) HB2 LYS 37 + QE TYR 60 OK 20 100 - 20 - 1194/2.2=3, 4.0/5547=2...(11) HB3 LYS 37 + QE TYR 60 OK 20 100 - 20 - 1194/2.2=3, 4.0/5547=2...(11) HD2 LYS 26 - QE TYR 60 lone 8 100 - 8 - 3.7/8403=1, 3.7/8789=1 HD3 LYS 26 - QE TYR 60 lone 8 100 - 8 - 3.7/8403=1, 3.7/8789=1 HG12 ILE 22 - QE TYR 60 lone 7 100 - 7 - HB2 LYS 26 - QE TYR 60 lone 5 73 - 7 - 1.8/8403=2 HD2 LYS 84 - QE TYR 60 lone 4 100 - 4 - HD3 LYS 84 - QE TYR 60 lone 4 100 - 4 - HB2 LYS 51 - QE TYR 60 lone 3 60 - 5 - ~8179=2 Peak 8407 from cnoeabs.peaks (1.67, 7.17, 132.78 ppm; 5.84 A): 3 out of 10 assignments used, quality = 0.99: QB ALA 77 + QD TYR 60 OK 97 100 - 97 - 8822/2.2=50, ~8825=43...(17) HB2 LYS 37 + QD TYR 60 OK 47 100 - 47 - 8406/2.2=6, 3.0/1216=6...(14) HB3 LYS 37 + QD TYR 60 OK 47 100 - 47 - 8406/2.2=6, 3.0/1216=6...(14) HG3 ARG 63 - QD TYR 60 OK 43 65 - 67 - 3.0/8488=22, 3.0/8489=17...(11) HG12 ILE 22 - QD TYR 60 OK 21 99 - 21 - 3.2/7480=3, 2.1/7482=3...(5) HD3 LYS 26 - QD TYR 60 OK 20 100 - 20 - 6.0/6276=3, 8406/2.2=2...(6) HD2 LYS 26 - QD TYR 60 OK 20 100 - 20 - 6.0/6276=3, 8406/2.2=2...(6) HB2 LYS 26 - QD TYR 60 OK 18 83 - 21 - 4.0/6276=5, ~8403=3...(7) HD2 LYS 84 - QD TYR 60 lone 10 100 - 10 - 8406/2.2=1, ~8406=1 HD3 LYS 84 - QD TYR 60 lone 10 99 - 10 - 8406/2.2=1, ~8406=1 Peak 8408 from cnoeabs.peaks (2.89, 3.10, 37.02 ppm; 4.73 A): 7 out of 9 assignments used, quality = 0.83: HB3 ASP 73 + HB3 TYR 60 OK 48 100 - 48 - 8738/2.5=12, 8721/1877=7...(12) HB2 HIS 68 + HB3 TYR 60 OK 20 100 - 20 - ~8598=4, 8409/1.8=3...(7) HB3 HIS 68 + HB3 TYR 60 OK 20 100 - 19 - ~8598=4, 8409/1.8=3...(7) HE2 LYS 80 + HB3 TYR 60 OK 18 97 - 19 - 8419/4.0=4, 3.8/8414=3...(6) HB2 CYS 54 + HB3 TYR 60 OK 17 90 - 19 - 8257/2.5=5, ~8256=3...(6) HE3 LYS 37 + HB3 TYR 60 OK 16 98 - 16 - 8450/4.7=4, 8409/1.8=3...(6) HE3 LYS 80 + HB3 TYR 60 OK 14 76 - 18 - 8419/4.0=4, 3.8/8414=3...(6) HG3 MET 42 - HB3 TYR 60 poor 7 57 - 12 - ~7990=6, ~7993=3, ~8412=2 HE2 LYS 21 - HB3 TYR 60 lone 5 87 - 6 - 8450/4.7=1, 8419/4.0=1 Peak 8409 from cnoeabs.peaks (2.91, 3.01, 37.02 ppm; 4.32 A): 9 out of 16 assignments used, quality = 0.88: HB3 ASP 73 + HB2 TYR 60 OK 37 90 - 41 - 8738/2.5=9, 8408/1.8=8...(11) HB2 HIS 68 + HB2 ASN 28 OK 26 41 - 63 - ~7598=22, 3.0/8598=20...(9) HB3 HIS 68 + HB2 ASN 28 OK 25 40 - 63 - ~7598=22, 3.0/8598=20...(9) HE2 LYS 80 + HB2 TYR 60 OK 17 100 - 17 - 8419/4.0=5, 8408/1.8=3...(6) HB2 HIS 68 + HB2 TYR 60 OK 17 85 - 20 - 3.0/8598=5, 8408/1.8=3...(7) HB2 CYS 54 + HB2 TYR 60 OK 17 100 - 17 - 8257/2.5=4, 8408/1.8=3...(6) HE3 LYS 80 + HB2 TYR 60 OK 17 99 - 17 - 8419/4.0=6, ~8408=3...(6) HB3 HIS 68 + HB2 TYR 60 OK 16 83 - 20 - 3.0/8598=5, 8408/1.8=3...(7) HE3 LYS 37 + HB2 TYR 60 OK 15 99 - 16 - 8450/4.7=3, 8408/1.8=3...(7) HE2 LYS 21 - HB2 ASN 28 poor 7 55 - 12 - ~844=2, 519/1.8=2...(4) HE2 LYS 21 - HB2 TYR 60 lone 5 100 - 5 - 8419/4.0=1, 8450/4.7=1 HB3 ASP 73 - HB2 ASN 28 lone 4 45 - 9 - 8721/1876=1, 6937/8628=1 HB2 CYS 54 - HB2 ASN 28 lone 3 55 - 5 - ~8255=1 HE2 LYS 80 - HB2 ASN 28 lone 2 55 - 4 - HE3 LYS 80 - HB2 ASN 28 lone 2 53 - 4 - HE3 LYS 37 - HB2 ASN 28 lone 2 54 - 3 - Peak 8410 from cnoeabs.peaks (2.12, 4.14, 61.56 ppm; 5.55 A): 6 out of 10 assignments used, quality = 0.84: HB3 MET 59 + HA TYR 60 OK 46 81 - 57 - 1923/3.0=24, ~6792=12...(9) HB2 MET 27 + HA TYR 60 OK 32 99 - 33 - 2.8/8420=6, 2.8/8420=6...(7) HB3 GLU 75 + HA TYR 60 OK 26 99 - 26 - 4.1/7053=5, ~6795=4...(8) QE MET 27 + HA TYR 60 OK 24 73 - 33 - 3.3/8420=6, 3.3/8420=6...(9) HB3 GLN 83 + HA TYR 60 OK 12 68 - 17 - ~6791=5, 6793/3.0=4...(4) HB2 GLN 83 + HA TYR 60 OK 11 65 - 17 - ~6791=5, 6793/3.0=4...(4) HG2 ARG 16 - HA TYR 60 lone 9 87 - 10 - 3.9/1954=2, 6793/3.0=2...(4) HB2 LEU 41 - HA TYR 60 lone 7 99 - 7 - HB ILE 38 - HA TYR 60 lone 7 95 - 7 - ~7888=2 HB3 MET 82 - HA TYR 60 lone 6 100 - 6 - 6793/3.0=1 Peak 8411 from cnoeabs.peaks (1.81, 4.14, 61.56 ppm; 4.90 A): 4 out of 10 assignments used, quality = 0.91: HG2 ARG 63 + HA TYR 60 OK 75 100 - 76 - 1.8/8412=15, 4.7/1955=14...(18) QE MET 76 + HA TYR 60 OK 33 65 - 50 - 8793/5.7=15, 8792/3.7=10...(11) HB2 ARG 36 + HA TYR 60 OK 32 87 - 37 - 4.6/1954=5, 8301/5.7=4...(13) HB3 GLU 56 + HA TYR 60 OK 24 71 - 34 - 8301/5.7=7, ~6785=7...(9) HB3 ARG 31 - HA TYR 60 OK 15 65 - 22 - 4.0/1955=7, 2.9/8412=4...(6) HB2 ARG 31 - HA TYR 60 OK 15 65 - 22 - 4.0/1955=7, 2.9/8412=4...(6) HG2 ARG 25 - HA TYR 60 OK 13 95 - 14 - 8405/5.7=3, 656/3.7=3...(4) HG3 ARG 25 - HA TYR 60 OK 13 90 - 14 - 8405/5.7=3, 656/3.7=3...(4) HB3 LYS 21 - HA TYR 60 lone 7 85 - 8 - 1.8/1956=1 HB2 ARG 66 - HA TYR 60 lone 5 71 - 7 - 4.0/8543=4 Peak 8412 from cnoeabs.peaks (1.70, 4.14, 61.56 ppm; 4.55 A): 6 out of 7 assignments used, quality = 0.94: HG3 ARG 63 + HA TYR 60 OK 71 99 - 72 - 8494=13, 3.0/1951=13...(16) HB2 MET 76 + HA TYR 60 OK 53 93 - 57 - 8789/5.7=11, 2530=9...(15) HD3 LYS 80 + HA TYR 60 OK 24 100 - 24 - ~8419=5, 8416/3.0=5...(8) HG2 ARG 31 + HA TYR 60 OK 24 100 - 24 - 4.6/1955=5, 953=2...(8) HB2 MET 42 + HA TYR 60 OK 21 97 - 21 - 7990/3.7=6, 7990/3.6=6...(5) HB2 LYS 26 + HA TYR 60 OK 12 95 - 12 - 8416/3.0=3, ~8417=1...(4) HB ILE 22 - HA TYR 60 lone 3 63 - 5 - 7479/3.7=1 Peak 8414 from cnoeabs.peaks (1.40, 3.10, 37.02 ppm; 6.04 A): 2 out of 7 assignments used, quality = 0.95: QB ALA 61 + HB3 TYR 60 OK 92 100 - 92 - 2.9/1973=37, ~6812=29...(12) HG2 LYS 80 + HB3 TYR 60 OK 31 100 - 31 - 8417/4.0=9, 3.8/8408=5...(6) HG3 LYS 26 - HB3 TYR 60 OK 19 97 - 19 - 8417/4.0=3, 8415/1.8=2...(6) HG2 LYS 26 - HB3 TYR 60 OK 19 97 - 19 - 8417/4.0=3, 8415/1.8=2...(6) HG LEU 35 - HB3 TYR 60 OK 17 76 - 23 - 4.3/1966=6, ~7805=5...(6) HB3 LEU 20 - HB3 TYR 60 OK 15 71 - 21 - ~7416=4, 8415/1.8=3...(8) QB ALA 48 - HB3 TYR 60 OK 14 90 - 16 - 6817/4.7=3, 8417/4.0=3...(4) Peak 8415 from cnoeabs.peaks (1.38, 3.01, 37.02 ppm; 6.06 A): 3 out of 14 assignments used, quality = 0.95: QB ALA 61 + HB2 TYR 60 OK 90 99 - 92 - 2.9/6812=34, ~1973=32...(10) HG2 LYS 80 + HB2 TYR 60 OK 29 96 - 30 - 8417/4.0=9, 8414/1.8=6...(6) HG3 LYS 37 + HB2 TYR 60 OK 28 73 - 38 - 5.0/1965=7, 1227/4.7=7...(10) HB3 LEU 20 - HB2 TYR 60 OK 20 93 - 21 - ~7416=4, 8417/4.0=3...(8) HG2 LYS 26 - HB2 TYR 60 OK 16 81 - 19 - 8414/1.8=4, 8417/4.0=3...(6) HG3 LYS 26 - HB2 TYR 60 OK 16 81 - 19 - 8414/1.8=4, 8417/4.0=3...(6) QB ALA 48 - HB2 TYR 60 OK 16 100 - 15 - 6817/4.7=3, 8417/4.0=3...(4) QB ALA 61 - HB2 ASN 28 OK 14 53 - 28 - 2.9/6812=9, 8435=8...(5) HG2 LYS 80 - HB2 ASN 28 lone 5 49 - 10 - 8605/8628=2, ~8884=1 HB3 LEU 20 - HB2 ASN 28 lone 5 47 - 10 - 7434/8574=2, ~7418=2, ~7414=1 QB ALA 48 - HB2 ASN 28 lone 4 54 - 6 - 8435=1 HG3 LYS 26 - HB2 ASN 28 lone 2 38 - 5 - HG2 LYS 26 - HB2 ASN 28 lone 2 38 - 5 - HG3 LYS 37 - HB2 ASN 28 lone 2 34 - 5 - Peak 8420 from cnoeabs.peaks (2.55, 4.14, 61.56 ppm; 5.77 A): 4 out of 6 assignments used, quality = 0.95: HG2 MET 59 + HA TYR 60 OK 60 93 - 65 - ~1923=19, ~6793=14...(11) HG3 MET 76 + HA TYR 60 OK 58 96 - 60 - 3.0/8412=11, 6794/3.0=9...(14) HG3 MET 27 + HA TYR 60 OK 44 99 - 45 - 6794/3.0=8, 1899/4.9=8...(10) HG2 MET 27 + HA TYR 60 OK 44 98 - 45 - 6794/3.0=8, 1899/4.9=8...(10) HG3 GLU 64 - HA TYR 60 OK 17 68 - 25 - 4.9/8396=14, 8491/1955=2...(4) HG3 GLU 75 - HA TYR 60 OK 16 76 - 22 - 3.0/8410=5, 5.0/7053=4...(6) Peak 8421 from cnoeabs.peaks (7.34, 1.39, 18.35 ppm; 4.68 A): 3 out of 6 assignments used, quality = 0.95: H GLU 64 + QB ALA 61 OK 75 99 - 76 - 6860/3.6=21, 1978/2.1=19...(15) H GLY 58 + QB ALA 61 OK 72 89 - 81 - 3.6/8453=21, 3.0/1981=18...(17) HE ARG 36 + QB ALA 61 OK 33 85 - 39 - 1978/2.1=7, 6836/3.6=7...(11) H GLY 58 - QB ALA 48 poor 9 44 - 21 - 3.6/8453=5, 3.0/1888=4...(5) H GLU 64 - QB ALA 48 poor 9 54 - 16 - 8497=3, 4.6/8490=2...(4) HE ARG 36 - QB ALA 48 lone 2 42 - 4 - Peak 8422 from cnoeabs.peaks (7.50, 1.39, 18.35 ppm; 5.35 A): 5 out of 8 assignments used, quality = 0.83: H HIS 68 + QB ALA 61 OK 57 99 - 57 - 8596=15, 4.6/9029=13...(13) H GLN 83 + QB ALA 61 OK 27 100 - 27 - 4.6/8426=5, ~6809=4...(8) H PHE 74 + QB ALA 61 OK 25 60 - 42 - 8748/8453=7, 8743/8429=6...(14) H LEU 41 + QB ALA 61 OK 16 76 - 21 - 4.8/7986=4, 4.0/8437=2...(5) H HIS 68 + QB ALA 48 OK 13 55 - 23 - 8596=5, 8874/2.1=4...(6) H GLN 83 - QB ALA 48 poor 10 57 - 17 - 8874/2.1=5, 8927/4.7=3 H PHE 74 - QB ALA 48 poor 8 27 - 29 - 7020/3.7=9, 8874/2.1=5...(9) H LEU 41 - QB ALA 48 poor 6 36 - 17 - 4.8/7986=4, 8874/2.1=3...(4) Peak 8423 from cnoeabs.peaks (7.62, 1.39, 18.35 ppm; 5.16 A): 3 out of 8 assignments used, quality = 0.84: H MET 59 + QB ALA 61 OK 70 98 - 72 - 6783/2.9=24, 3.6/1981=18...(10) H MET 27 + QB ALA 61 OK 35 100 - 36 - 6299=7, 6808/2.9=6...(12) HD22 ASN 12 + QB ALA 61 OK 18 99 - 18 - 6808/2.9=5, 3.5/8435=4...(4) H MET 59 - QB ALA 48 poor 10 53 - 18 - 3.6/1894=4, 3.6/1888=4...(4) HE22 GLN 83 - QB ALA 61 poor 10 83 - 11 - 6808/2.9=4, 6.4/8422=3 H MET 27 - QB ALA 48 poor 7 56 - 13 - 7555/4.7=2, 6300=2 HD22 ASN 12 - QB ALA 48 lone 2 54 - 4 - HE22 GLN 83 - QB ALA 48 lone 2 40 - 4 - 6.4/8422=1 Peak 8424 from cnoeabs.peaks (7.97, 1.39, 18.35 ppm; 4.69 A): 3 out of 8 assignments used, quality = 0.85: H TYR 60 + QB ALA 61 OK 74 97 - 77 - 6802/2.9=33, 6824/3.6=22...(11) H ALA 77 + QB ALA 61 OK 28 65 - 43 - 6810/2.9=11, 6824/3.6=11...(12) H GLY 44 + QB ALA 61 OK 17 73 - 23 - 6810/2.9=6, 6824/3.6=5...(7) H THR 55 - QB ALA 61 poor 9 63 - 14 - 4.6/8427=5, 3.0/1982=3, ~6807=2 H TYR 60 - QB ALA 48 poor 9 52 - 16 - 8417=4, 4.6/6817=2...(5) H ALA 77 - QB ALA 48 poor 4 30 - 12 - 2.9/8810=2, 8801/8453=1, ~2579=1 H GLY 44 - QB ALA 48 lone 2 35 - 5 - H THR 55 - QB ALA 48 lone 1 29 - 4 - Peak 8425 from cnoeabs.peaks (8.09, 1.39, 18.35 ppm; 5.08 A): 3 out of 8 assignments used, quality = 0.74: H ARG 65 + QB ALA 61 OK 66 98 - 68 - 8465/4.9=17, 3.6/8432=12...(15) H ASP 18 + QB ALA 61 OK 12 90 - 14 - ~8433=2, 3.0/8432=2, 8465/4.9=1 H LYS 26 + QB ALA 61 OK 10 60 - 17 - 4.6/8423=6, 4.6/7534=2...(5) H ASP 18 - QB ALA 48 poor 9 46 - 19 - 6624/2.9=4, ~8108=3...(9) H GLU 14 - QB ALA 61 lone 9 100 - 9 - 4.4/8437=1 H ARG 65 - QB ALA 48 poor 9 53 - 16 - 4.7/8540=3, 8529/2.1=2...(4) H LYS 26 - QB ALA 48 lone 2 27 - 9 - 4.6/8423=1, 6606/2.9=1 H GLU 14 - QB ALA 48 lone 2 56 - 3 - Peak 8426 from cnoeabs.peaks (8.20, 1.39, 18.35 ppm; 4.41 A): 7 out of 12 assignments used, quality = 0.91: H ARG 66 + QB ALA 61 OK 68 100 - 68 - 8540=17, 8430/2.1=13...(15) H LYS 84 + QB ALA 61 OK 34 98 - 34 - 8430/2.1=7, ~8433=7...(8) H LEU 20 + QB ALA 61 OK 27 99 - 27 - 8430/2.1=5, 6167=4...(8) H THR 30 + QB ALA 61 OK 16 71 - 23 - 4.6/8427=4, 8430/2.1=3...(8) H GLY 52 + QB ALA 61 OK 13 98 - 13 - 8430/2.1=3 H ARG 66 + QB ALA 48 OK 12 57 - 21 - 8540=5, 8542/2.1=2...(7) H LEU 20 + QB ALA 48 OK 10 55 - 19 - 6167=3, 3.0/378=2...(7) H GLY 52 - QB ALA 48 poor 9 53 - 16 - 6661/2.1=7, 8134/3.7=3 HE22 GLN 71 - QB ALA 61 poor 8 60 - 13 - ~8668=4, 8430/2.1=2, 5.4/1982=2 H LYS 84 - QB ALA 48 poor 6 53 - 10 - ~8108=2, 8134/3.7=1, 4.6/8422=1 H THR 30 - QB ALA 48 lone 2 33 - 7 - 8134/3.7=1 HE22 GLN 71 - QB ALA 48 lone 2 27 - 8 - 8134/3.7=3 Peak 8427 from cnoeabs.peaks (8.41, 1.39, 18.35 ppm; 4.75 A): 3 out of 8 assignments used, quality = 0.90: H ARG 63 + QB ALA 61 OK 74 93 - 79 - 6842/3.6=31, 6840/2.9=21...(16) H GLU 56 + QB ALA 61 OK 41 93 - 44 - 6819/2.9=8, 8324/8453=7...(14) H ARG 31 + QB ALA 61 OK 34 89 - 38 - 6835/3.6=8, 8431/2.1=7...(13) H ARG 63 - QB ALA 48 poor 10 48 - 20 - 8490=4, 4.6/6828=3...(7) H GLU 40 - QB ALA 61 poor 9 71 - 12 - 3.6/1981=4, 4.6/8422=2 H GLU 56 - QB ALA 48 lone 4 48 - 9 - 8324/8453=2 H ARG 31 - QB ALA 48 lone 3 44 - 7 - H GLU 40 - QB ALA 48 lone 2 33 - 5 - Peak 8428 from cnoeabs.peaks (8.55, 1.39, 18.35 ppm; 4.97 A): 4 out of 6 assignments used, quality = 0.88: H VAL 69 + QB ALA 61 OK 70 99 - 71 - 4.6/8429=20, 3.0/8607=15...(12) H LEU 35 + QB ALA 61 OK 42 99 - 42 - 4.6/9029=13, 6440/2.9=6...(15) H ASN 12 + QB ALA 61 OK 18 100 - 18 - 4.0/8435=4, 5.7/8423=2...(4) H VAL 69 + QB ALA 48 OK 15 54 - 28 - 4.6/8429=7, 3.0/8607=5...(7) H LEU 35 - QB ALA 48 lone 4 54 - 6 - H ASN 12 - QB ALA 48 lone 3 57 - 6 - 4.3/8110=1 Peak 8429 from cnoeabs.peaks (9.72, 1.39, 18.35 ppm; 4.64 A): 2 out of 2 assignments used, quality = 0.65: H THR 70 + QB ALA 61 OK 57 100 - 57 - 8657=18, 3.6/8607=13...(8) H THR 70 + QB ALA 48 OK 19 57 - 33 - 8739/3.7=11, 8657=9...(7) Peak 8430 from cnoeabs.peaks (8.20, 4.01, 55.41 ppm; 4.74 A): 5 out of 6 assignments used, quality = 0.88: H ARG 66 + HA ALA 61 OK 66 100 - 67 - 8542=16, 8540/2.1=15...(14) H LYS 84 + HA ALA 61 OK 37 98 - 38 - 3.0/8433=12, 8426/2.1=7...(9) H LEU 20 + HA ALA 61 OK 23 99 - 22 - 8426/2.1=5, 4.0/1976=3...(7) H THR 30 + HA ALA 61 OK 17 71 - 23 - 4.6/8431=5, 8426/2.1=3...(9) H GLY 52 + HA ALA 61 OK 13 98 - 13 - 8426/2.1=3, 6661=2, 8466/4.8=1 HE22 GLN 71 - HA ALA 61 poor 10 60 - 16 - ~8668=5, 8426/2.1=2...(4) Peak 8431 from cnoeabs.peaks (8.42, 4.01, 55.41 ppm; 5.45 A): 3 out of 4 assignments used, quality = 0.97: H ARG 63 + HA ALA 61 OK 87 100 - 87 - 6842/3.6=38, 6840/3.0=28...(21) H ARG 31 + HA ALA 61 OK 54 99 - 54 - 6835/3.6=10, 6819/3.0=9...(16) H GLU 56 + HA ALA 61 OK 46 100 - 46 - 6819/3.0=10, 8427/2.1=10...(10) H ASP 85 - HA ALA 61 OK 22 60 - 36 - 3.6/8433=14, 4.6/8430=7...(6) Peak 8432 from cnoeabs.peaks (4.33, 1.39, 18.35 ppm; 3.51 A): 4 out of 14 assignments used, quality = 0.81: HA VAL 69 + QB ALA 61 OK 51 99 - 52 - 8607=16, 3.6/8429=12...(9) HA GLU 64 + QB ALA 61 OK 46 100 - 46 - ~1979=8, 3.6/8425=8...(12) HA LYS 84 + QB ALA 61 OK 15 71 - 21 - 3.0/8426=3, 3.0/8440=3...(9) HA MET 27 + QB ALA 61 OK 13 100 - 13 - 2.9/8423=3, 5.4/8437=2, ~6808=2 HA VAL 69 - QB ALA 48 poor 9 55 - 17 - 8607=5, 3.6/8429=4...(5) HA ASP 18 - QB ALA 61 lone 7 92 - 7 - 3.0/8425=2 HB3 SER 46 - QB ALA 48 poor 6 27 - 20 - 8083/2.9=10, ~8109=7, 4.5/8087=4 HA ASP 18 - QB ALA 48 lone 5 47 - 10 - ~6624=3, ~6606=2...(4) HA GLU 64 - QB ALA 48 lone 4 56 - 6 - 3.0/8497=1, 3.6/8425=1 HB2 SER 24 - QB ALA 61 lone 3 68 - 4 - HA MET 27 - QB ALA 48 lone 2 56 - 4 - HB2 SER 24 - QB ALA 48 lone 2 32 - 6 - 8108/2.9=1 HA LYS 84 - QB ALA 48 lone 2 33 - 5 - HB3 SER 46 - QB ALA 61 lone 1 60 - 2 - Peak 8433 from cnoeabs.peaks (4.36, 4.01, 55.41 ppm; 5.11 A): 2 out of 5 assignments used, quality = 0.63: HA VAL 69 + HA ALA 61 OK 40 63 - 64 - ~8609=11, ~8428=11...(12) HA LYS 84 + HA ALA 61 OK 38 98 - 39 - 3.0/8430=8, 3.0/8443=7...(9) HA ASP 18 - HA ALA 61 poor 9 85 - 11 - ~8425=2 HB2 SER 24 - HA ALA 61 lone 4 99 - 4 - HB3 SER 46 - HA ALA 61 lone 3 100 - 3 - Peak 8434 from cnoeabs.peaks (3.11, 1.39, 18.35 ppm; 5.43 A): 4 out of 10 assignments used, quality = 0.95: HB3 TYR 60 + QB ALA 61 OK 84 95 - 89 - 1973/2.9=34, ~6812=26...(11) HB2 ASP 73 + QB ALA 61 OK 36 78 - 46 - 1.8/8436=7, 8654/8429=7...(14) HD2 ARG 63 + QB ALA 61 OK 33 68 - 49 - 6813/2.9=13, 5.5/8490=11...(12) HB3 PHE 74 + QB ALA 61 OK 30 83 - 37 - 8451/2.1=6, 3.8/8422=5...(13) HB3 HIS 3 - QB ALA 61 OK 11 97 - 11 - 6813/2.9=3, 8451/2.1=2...(4) HB2 ASP 73 - QB ALA 48 poor 9 38 - 23 - 7012/3.7=5, 4.0/6613=4...(7) HB3 PHE 74 - QB ALA 48 poor 8 40 - 19 - 7012/3.7=5, ~2465=2...(6) HB3 TYR 60 - QB ALA 48 poor 7 49 - 14 - 4.7/6817=3, 4.0/8417=3...(4) HB3 HIS 3 - QB ALA 48 lone 4 52 - 6 - ~8109=2, ~6=1 HD2 ARG 63 - QB ALA 48 lone 3 32 - 9 - 5.5/8490=2 Peak 8435 from cnoeabs.peaks (3.01, 1.39, 18.35 ppm; 5.56 A): 3 out of 8 assignments used, quality = 0.93: HB2 TYR 60 + QB ALA 61 OK 88 100 - 88 - 6812/2.9=33, ~1973=28...(10) HB2 ASN 28 + QB ALA 61 OK 24 97 - 25 - 6812/2.9=9, 8628/8428=4...(8) HB3 ASN 12 + QB ALA 61 OK 24 100 - 23 - 6812/2.9=5, 3.5/8423=4...(5) HB2 TYR 60 - QB ALA 48 poor 8 57 - 14 - 4.7/6817=3, 4.0/8417=3...(4) HE3 LYS 26 - QB ALA 61 lone 6 60 - 9 - 7.0/8425=2, 6812/2.9=1 HB2 ASN 28 - QB ALA 48 lone 3 51 - 6 - HB3 ASN 12 - QB ALA 48 lone 3 57 - 5 - HE3 LYS 26 - QB ALA 48 lone 1 27 - 4 - Peak 8436 from cnoeabs.peaks (2.89, 1.39, 18.35 ppm; 5.54 A): 5 out of 18 assignments used, quality = 0.93: HB3 ASP 73 + QB ALA 61 OK 59 99 - 60 - 8733/8453=13...(16) HB2 HIS 68 + QB ALA 61 OK 40 100 - 40 - 4.6/8428=14, 4.0/8422=11...(10) HB3 HIS 68 + QB ALA 61 OK 40 100 - 40 - 4.6/8428=14, 4.0/8422=11...(10) HE2 LYS 80 + QB ALA 61 OK 30 87 - 35 - 8450/2.9=5, 3.0/2695=3...(14) HE3 LYS 37 + QB ALA 61 OK 30 90 - 33 - 8450/2.9=7, ~1249=3...(12) HE3 LYS 80 - QB ALA 61 OK 19 57 - 33 - 8450/2.9=4, ~8450=4...(13) HB3 ASP 73 - QB ALA 48 OK 17 55 - 32 - 2448/3.7=10, 4.0/6613=4...(9) HG3 MET 42 - QB ALA 61 OK 14 76 - 18 - ~7990=6, ~7991=2...(4) HB2 CYS 54 - QB ALA 61 OK 13 76 - 17 - 8450/2.9=3, 8335/8453=3...(5) HE2 LYS 21 - QB ALA 61 OK 12 71 - 17 - 8450/2.9=2, ~8444=1...(4) HB3 HIS 68 - QB ALA 48 poor 8 56 - 15 - 4.0/8596=3, 4.6/8428=3...(4) HB2 HIS 68 - QB ALA 48 poor 8 56 - 15 - 4.0/8596=3, 4.6/8428=3...(4) HE2 LYS 80 - QB ALA 48 poor 7 43 - 15 - 5.2/2639=2, 3.0/2695=2...(6) HE3 LYS 37 - QB ALA 48 poor 6 46 - 13 - 7013/3.7=1, 1.8/1265=1 HE3 LYS 80 - QB ALA 48 poor 4 26 - 14 - 5.2/2639=2, 3.0/2695=2...(6) HE2 LYS 21 - QB ALA 48 lone 2 33 - 7 - HG3 MET 42 - QB ALA 48 lone 2 36 - 6 - 7013/3.7=1 HB2 CYS 54 - QB ALA 48 lone 2 36 - 6 - 7013/3.7=1 Peak 8437 from cnoeabs.peaks (2.09, 1.39, 18.35 ppm; 5.17 A): 7 out of 20 assignments used, quality = 0.83: QE MET 27 + QB ALA 61 OK 44 97 - 45 - 7582/8453=13...(13) HB3 ARG 65 + QB ALA 61 OK 30 68 - 45 - 4.0/8425=16, 4.3/8540=11...(7) HB ILE 38 + QB ALA 61 OK 23 81 - 28 - 3.0/8442=3, ~8445=3...(11) HB2 MET 82 + QB ALA 61 OK 16 100 - 16 - 4.7/8422=4, 8336/8453=2, ~2766=1 HB3 PRO 43 + QB ALA 61 OK 15 97 - 15 - 4.1/8424=4, 8336/8453=1...(5) HB2 LEU 41 + QB ALA 61 OK 13 68 - 19 - 3.1/7986=5, 4.0/8422=3...(5) HB3 GLU 13 + QB ALA 61 OK 11 100 - 11 - 4.4/8425=2, 119/8425=1 HB2 MET 82 - QB ALA 48 poor 9 56 - 17 - ~2766=4, 2616/2.1=3...(5) QE MET 27 - QB ALA 48 poor 9 52 - 16 - 7582/8453=3, 7557/2.1=2...(6) HG3 GLU 13 - QB ALA 61 lone 8 93 - 8 - 133/8425=1 HB3 GLU 75 - QB ALA 61 poor 7 65 - 10 - 3.0/1981=2, ~6806=1, 4.1/6181=1 HB ILE 38 - QB ALA 48 poor 7 39 - 17 - ~8114=2, 2616/2.1=2...(7) HG2 PRO 43 - QB ALA 61 lone 6 76 - 7 - 1.8/8438=1 HB2 LEU 41 - QB ALA 48 poor 5 32 - 16 - 3.1/7986=5, 1388/4.7=2...(6) HB3 ARG 65 - QB ALA 48 poor 3 32 - 10 - 4.3/8540=3, 4.0/8425=2 HB3 GLU 13 - QB ALA 48 lone 3 57 - 5 - HB3 PRO 43 - QB ALA 48 lone 3 52 - 5 - HG3 GLU 13 - QB ALA 48 lone 2 48 - 5 - HB3 GLU 75 - QB ALA 48 lone 2 30 - 6 - HG2 PRO 43 - QB ALA 48 lone 1 36 - 4 - Peak 8438 from cnoeabs.peaks (1.94, 1.39, 18.35 ppm; 4.66 A): 5 out of 28 assignments used, quality = 0.97: HB VAL 69 + QB ALA 61 OK 71 100 - 71 - 4.4/8429=18, 2.1/8609=18...(11) HB2 ARG 65 + QB ALA 61 OK 43 99 - 44 - 4.0/8425=13, 4.3/8540=9...(8) HG3 PRO 11 + QB ALA 61 OK 43 100 - 43 - 2.3/1981=8, ~8443=5...(14) HB3 ARG 36 + QB ALA 61 OK 41 83 - 49 - 3.9/9029=14, 1.8/8439=8...(12) HB3 LYS 80 + QB ALA 61 OK 40 100 - 40 - 2647/3.6=6, 1.8/2639=4...(17) HB VAL 81 - QB ALA 61 OK 31 96 - 32 - 2.1/8899=8, 3.9/7142=4...(8) HB2 GLU 56 - QB ALA 61 OK 22 73 - 30 - 3.9/8427=6, 1.8/8439=5...(8) HB3 LYS 80 - QB ALA 48 OK 17 57 - 30 - 8097/4.7=7, 8099/4.7=3...(12) QE MET 59 - QB ALA 61 OK 17 98 - 17 - 6.2/8423=7, 8484/3.6=4 HG3 PRO 11 - QB ALA 48 OK 15 56 - 27 - 8097/4.7=6, 8099/4.7=3...(12) HB VAL 69 - QB ALA 48 OK 15 56 - 26 - 4.4/8429=6, 2.1/8609=5...(7) HG3 PRO 43 - QB ALA 61 OK 11 97 - 11 - 2.3/8437=2, 8484/3.6=1 HB2 ARG 25 - QB ALA 61 poor 9 71 - 12 - 4.4/8425=2, 4.0/7534=2, 7539=1 HG2 GLU 75 - QB ALA 61 lone 7 85 - 9 - 4.1/1981=1 QE MET 82 - QB ALA 61 lone 7 78 - 9 - 4.3/8437=2 HB VAL 81 - QB ALA 48 poor 6 50 - 12 - 2.1/8899=4, 3.9/7142=2 HG2 GLU 13 - QB ALA 61 lone 6 76 - 8 - 3.0/8437=1, 1.8/8437=1 HB2 ARG 65 - QB ALA 48 poor 6 55 - 11 - 4.3/8540=2, 4.0/8425=2 HB2 GLU 75 - QB ALA 61 lone 5 65 - 7 - 3.0/1981=2, 1.8/8437=1 HB3 ARG 36 - QB ALA 48 lone 3 40 - 7 - HG2 GLU 75 - QB ALA 48 lone 3 42 - 7 - QE MET 59 - QB ALA 48 lone 3 53 - 5 - QE MET 82 - QB ALA 48 lone 3 38 - 7 - ~8112=2 HG3 PRO 43 - QB ALA 48 lone 3 52 - 5 - HB2 GLU 56 - QB ALA 48 lone 2 35 - 6 - HB2 ARG 25 - QB ALA 48 lone 2 33 - 5 - HG2 GLU 13 - QB ALA 48 lone 2 36 - 4 - HB2 GLU 75 - QB ALA 48 lone 2 30 - 5 - Peak 8439 from cnoeabs.peaks (1.84, 1.39, 18.35 ppm; 3.89 A): 7 out of 14 assignments used, quality = 0.91: HB3 GLU 64 + QB ALA 61 OK 48 90 - 54 - ~1979=14, 3.0/8432=9...(11) HB3 ARG 66 + QB ALA 61 OK 35 65 - 54 - 1.8/8999=8, 4.6/9029=7...(15) HB2 ARG 36 + QB ALA 61 OK 35 98 - 36 - 3.9/9029=10, 1134/2.9=4...(10) HG2 ARG 63 + QB ALA 61 OK 26 78 - 33 - 4.7/8427=6, ~6813=4...(12) HB3 GLU 56 + QB ALA 61 OK 21 100 - 21 - 3.9/8427=4, 8483/3.6=3...(8) HB2 LEU 29 + QB ALA 61 OK 18 99 - 18 - 1980/2.1=2, 3.1/8442=2...(6) HG LEU 29 + QB ALA 61 OK 16 99 - 16 - 2.1/8442=2, 1980/2.1=2...(7) HB3 ARG 66 - QB ALA 48 poor 5 30 - 15 - 1.8/8999=2, 8998=2...(7) HB3 GLU 64 - QB ALA 48 lone 4 46 - 8 - 4.0/8497=1, 4.4/8425=1 HB2 LEU 29 - QB ALA 48 lone 2 54 - 4 - HB2 ARG 36 - QB ALA 48 lone 2 53 - 4 - HG LEU 29 - QB ALA 48 lone 2 55 - 4 - HG2 ARG 63 - QB ALA 48 lone 2 38 - 5 - 4.7/8490=1 HB3 GLU 56 - QB ALA 48 lone 2 56 - 3 - Peak 8440 from cnoeabs.peaks (1.76, 1.39, 18.35 ppm; 3.82 A): 9 out of 22 assignments used, quality = 0.93: HB2 ARG 66 + QB ALA 61 OK 40 76 - 54 - 1.8/8998=8, 8999=8...(14) HB2 LEU 62 + QB ALA 61 OK 37 65 - 57 - 4.0/1986=16, 3.1/8482=7...(17) HB3 LEU 62 + QB ALA 61 OK 35 63 - 57 - 4.0/1986=16, 3.1/8482=7...(17) HB2 LYS 84 + QB ALA 61 OK 30 99 - 31 - 8443/2.1=5, ~8433=5...(9) HG2 PRO 11 + QB ALA 61 OK 26 89 - 29 - 2.3/1981=6, 8443/2.1=5...(10) HB3 ARG 31 + QB ALA 61 OK 14 81 - 18 - 4.0/8427=3, 8443/2.1=3...(5) HB2 ARG 31 + QB ALA 61 OK 14 81 - 18 - 4.0/8427=3, 8443/2.1=3...(5) HB3 GLU 49 + QB ALA 48 OK 14 47 - 30 - 3.7/6613=11, 3.0/8122=7...(7) HB3 GLU 49 + QB ALA 61 OK 10 92 - 11 - 3.0/8129=2, 3.0/8122=2...(4) HB3 LEU 41 - QB ALA 61 poor 9 73 - 12 - 3.1/7986=3, 6830/3.6=2...(4) HG2 PRO 11 - QB ALA 48 poor 9 44 - 19 - 8089/4.7=3, 8100/4.7=3...(7) HB2 ARG 66 - QB ALA 48 poor 6 36 - 16 - 8999=2, 1.8/8998=2...(8) HB2 LYS 84 - QB ALA 48 poor 6 54 - 11 - ~8108=1, 8100/4.7=1, 8089/4.7=1 HB2 LEU 62 - QB ALA 48 poor 5 30 - 16 - 3.1/8482=2, 4.0/6828=2...(7) HB3 LEU 62 - QB ALA 48 poor 5 29 - 16 - 3.1/8482=2, 4.0/6828=2...(8) HB3 LYS 21 - QB ALA 61 lone 5 60 - 7 - QE MET 76 - QB ALA 61 lone 4 81 - 5 - HB3 LEU 41 - QB ALA 48 poor 4 35 - 11 - 3.1/7986=3, 8100/4.7=1 HB2 ARG 31 - QB ALA 48 lone 3 39 - 7 - 1601/3.7=1 HB3 ARG 31 - QB ALA 48 lone 3 39 - 7 - 1601/3.7=1 HB3 LYS 21 - QB ALA 48 lone 2 27 - 7 - QE MET 76 - QB ALA 48 lone 2 39 - 4 - Peak 8441 from cnoeabs.peaks (1.61, 1.39, 18.35 ppm; 3.95 A): 5 out of 28 assignments used, quality = 0.93: HG2 ARG 66 + QB ALA 61 OK 57 92 - 62 - 4.8/9029=7, 3.0/8998=7...(20) HG3 ARG 66 + QB ALA 61 OK 55 89 - 62 - 4.8/9029=7, 3.0/8998=7...(20) HG LEU 62 + QB ALA 61 OK 42 85 - 50 - 2013/3.6=13, 2.1/8482=9...(12) HD3 LYS 37 + QB ALA 61 OK 23 100 - 23 - ~1227=3, ~1216=3...(10) HG3 ARG 31 + QB ALA 61 OK 22 99 - 23 - 2013/3.6=4, 4.6/8427=3...(10) HG LEU 20 - QB ALA 61 OK 22 98 - 22 - 2.1/423=2, ~7418=2...(11) HG12 ILE 38 - QB ALA 61 OK 20 99 - 20 - 1.8/8442=3, 3.0/8437=2...(10) HB3 MET 76 - QB ALA 61 OK 17 90 - 19 - 4.4/8424=3, 6832/3.6=3...(7) HB3 LEU 29 - QB ALA 61 OK 16 87 - 18 - 1.8/8439=3, 3.0/8439=2...(6) HD2 LYS 37 - QB ALA 61 OK 15 73 - 20 - ~1227=3, ~1216=3...(10) HD2 LYS 21 - QB ALA 61 OK 10 92 - 11 - 8444/2.1=1 HD3 LYS 21 - QB ALA 61 OK 10 92 - 11 - 8444/2.1=1 HG LEU 20 - QB ALA 48 poor 9 53 - 17 - 2.1/423=3, 3.0/390=2...(9) HB2 LYS 51 - QB ALA 48 poor 8 36 - 23 - ~1581=7, ~1676=7...(6) HG2 ARG 66 - QB ALA 48 poor 7 47 - 16 - 3.0/8999=2, 3.0/8998=2...(8) HG3 ARG 66 - QB ALA 48 poor 7 44 - 16 - 3.0/8999=2, 3.0/8998=2...(8) HG LEU 62 - QB ALA 48 poor 7 42 - 16 - 2.1/8482=3, 5.2/6828=2...(8) HG3 LYS 21 - QB ALA 61 lone 7 83 - 8 - HG12 ILE 38 - QB ALA 48 poor 6 54 - 10 - HB2 LYS 51 - QB ALA 61 lone 5 76 - 7 - 4.4/8426=1 HD3 LYS 37 - QB ALA 48 lone 5 57 - 9 - HD2 LYS 37 - QB ALA 48 lone 3 35 - 7 - HB3 MET 76 - QB ALA 48 lone 3 46 - 6 - HG3 ARG 31 - QB ALA 48 lone 2 54 - 4 - HD2 LYS 21 - QB ALA 48 lone 2 47 - 5 - HD3 LYS 21 - QB ALA 48 lone 2 47 - 5 - HB3 LEU 29 - QB ALA 48 lone 2 43 - 5 - HG3 LYS 21 - QB ALA 48 lone 2 40 - 4 - Peak 8442 from cnoeabs.peaks (0.97, 1.39, 18.35 ppm; 2.96 A): 3 out of 14 assignments used, quality = 0.76: QG2 VAL 69 + QB ALA 61 OK 50 100 - 51 - 8609=15, 4.3/8429=7...(15) QG1 VAL 69 + QB ALA 61 OK 42 92 - 46 - 2.1/8609=10, 4.3/8429=7...(13) QG1 VAL 81 + QB ALA 61 OK 17 99 - 17 - 8899=3, 8446/2.9=2...(6) HG13 ILE 38 - QB ALA 61 poor 9 81 - 11 - 8446/2.9=1, 1.8/8441=1 QG2 VAL 69 - QB ALA 48 poor 9 55 - 16 - 8609=4, 4.3/8429=2...(5) QG1 VAL 69 - QB ALA 48 poor 7 47 - 15 - 2.1/8609=3, 8643/3.7=2...(5) QD1 LEU 29 - QB ALA 61 poor 7 63 - 10 - 2.1/8439=1, 3.1/8439=1 QG2 ILE 19 - QB ALA 61 lone 4 63 - 7 - 4.1/8426=1, 8485/3.6=1 QG1 VAL 50 - QB ALA 61 lone 4 76 - 5 - QG1 VAL 81 - QB ALA 48 lone 4 54 - 8 - 8117/3.7=2, 8899=1 QG1 VAL 50 - QB ALA 48 lone 2 36 - 6 - 3.9/8148=2, 8165=1 HG13 ILE 38 - QB ALA 48 lone 2 39 - 5 - QG2 ILE 19 - QB ALA 48 lone 2 29 - 6 - 7384/4.7=2, 3.2/7406=1 QD1 LEU 29 - QB ALA 48 lone 1 29 - 2 - Peak 8443 from cnoeabs.peaks (1.77, 4.01, 55.41 ppm; 4.28 A): 5 out of 10 assignments used, quality = 0.87: HB2 ARG 66 + HA ALA 61 OK 53 85 - 63 - 1.8/1980=10, 3.7/9028=9...(16) HB2 LYS 84 + HA ALA 61 OK 35 100 - 35 - 3.0/8433=10, 1.8/1980=6...(9) HG2 PRO 11 + HA ALA 61 OK 32 95 - 34 - ~1981=5, ~6806=4...(14) HB3 ARG 31 + HA ALA 61 OK 22 89 - 25 - 4.0/8431=5, 2.9/8444=3...(10) HB2 ARG 31 + HA ALA 61 OK 22 89 - 25 - 4.0/8431=5, 2.9/8444=3...(10) HB3 GLU 49 - HA ALA 61 lone 10 97 - 10 - ~8129=2, ~8122=2, 8440/2.1=2 HB3 LYS 21 - HA ALA 61 lone 6 71 - 9 - 3.6/8444=1, 3.6/8444=1 HB3 LEU 41 - HA ALA 61 lone 6 63 - 9 - ~7986=2, 6830/3.6=2...(4) QE MET 76 - HA ALA 61 lone 5 89 - 5 - 4.2/8444=1 HG3 ARG 25 - HA ALA 61 lone 3 63 - 5 - Peak 8444 from cnoeabs.peaks (1.62, 4.01, 55.41 ppm; 4.30 A): 3 out of 12 assignments used, quality = 0.95: HG2 ARG 66 + HA ALA 61 OK 67 100 - 68 - 3.0/9028=10, 3.0/8443=9...(23) HG3 ARG 66 + HA ALA 61 OK 67 99 - 68 - 3.0/9028=10, 3.0/8443=9...(23) HG LEU 62 + HA ALA 61 OK 52 99 - 53 - 2013/3.6=18, 2014/4.8=7...(12) HG3 ARG 31 - HA ALA 61 OK 30 100 - 30 - 2013/3.6=6, 4.6/8431=4...(11) HD3 LYS 37 - HA ALA 61 OK 26 96 - 27 - ~1227=4, ~1216=3...(11) HG LEU 20 - HA ALA 61 OK 24 100 - 24 - 7448=3, 3.0/1976=3...(10) HG12 ILE 38 - HA ALA 61 OK 22 100 - 22 - 1.8/8445=3, 7448=2...(11) HB3 MET 76 - HA ALA 61 OK 22 100 - 22 - 6832/3.6=4, 2539/4.8=3...(8) HD2 LYS 21 - HA ALA 61 OK 14 100 - 14 - 6832/3.6=1 HD3 LYS 21 - HA ALA 61 OK 14 100 - 14 - 6832/3.6=1 HB3 LEU 29 - HA ALA 61 OK 12 60 - 19 - 1.8/1980=3, ~8439=2...(8) HB2 LYS 51 - HA ALA 61 lone 9 96 - 9 - 4.4/8430=2 Peak 8445 from cnoeabs.peaks (0.97, 4.01, 55.41 ppm; 5.40 A): 3 out of 7 assignments used, quality = 0.94: QG2 VAL 69 + HA ALA 61 OK 76 100 - 76 - 8609/2.1=18, 3.2/8433=15...(14) QG1 VAL 69 + HA ALA 61 OK 64 85 - 75 - ~8609=15, 3.2/8433=15...(13) QG1 VAL 81 + HA ALA 61 OK 35 96 - 37 - 8899/2.1=10, 8446/3.0=6...(9) HG13 ILE 38 - HA ALA 61 OK 29 89 - 32 - 8446/3.0=4, 8485/3.6=3...(13) QD1 LEU 29 - HA ALA 61 OK 19 73 - 26 - 3.1/1980=3, 2.1/1980=3...(9) QG2 ILE 19 - HA ALA 61 OK 16 73 - 22 - 8485/3.6=5, 4.1/8430=5...(6) QG1 VAL 50 - HA ALA 61 OK 15 85 - 17 - 8165/2.1=3, ~8142=2...(4) Peak 8451 from cnoeabs.peaks (3.12, 4.01, 55.41 ppm; 5.71 A): 4 out of 5 assignments used, quality = 0.91: HB3 TYR 60 + HA ALA 61 OK 76 89 - 85 - 1973/3.0=32, ~6812=27...(9) HB2 ASP 73 + HA ALA 61 OK 32 87 - 37 - ~8450=8, 8434/2.1=7...(10) HB3 PHE 74 + HA ALA 61 OK 29 90 - 32 - 8434/2.1=6, ~6814=3...(12) HD2 ARG 63 + HA ALA 61 OK 28 57 - 49 - 6813/3.0=12, 5.5/8431=11...(11) HB3 HIS 3 - HA ALA 61 poor 10 93 - 10 - 6813/3.0=3, 8434/2.1=2 Peak 8453 from cnoeabs.peaks (0.43, 1.39, 18.35 ppm; 5.19 A): 2 out of 2 assignments used, quality = 0.86: QB ALA 57 + QB ALA 61 OK 83 100 - 84 - 8452/2.9=35, 8338=16...(21) QB ALA 57 + QB ALA 48 OK 18 56 - 32 - 8338=6, 4.8/1894=3...(12) Peak 8454 from cnoeabs.peaks (7.33, 4.14, 57.90 ppm; 4.73 A): 6 out of 9 assignments used, quality = 0.93: H GLU 64 + HA LEU 62 OK 77 100 - 77 - 6860/3.0=24, 6856/3.6=23...(13) HE ARG 36 + HA LEU 62 OK 38 99 - 38 - 6856/3.6=12, 6836/3.0=9...(8) H GLY 58 + HA LEU 62 OK 26 63 - 42 - 1978/4.8=8, 8421/4.9=7...(11) H GLU 64 + HA ASP 73 OK 16 87 - 17 - 6861=4, 4.6/8465=3...(5) H GLU 64 + HA ARG 31 OK 15 40 - 38 - 6862/3.0=9, 6861=7...(12) H GLY 58 + HA ASP 73 OK 12 49 - 25 - 3.6/8722=12, 3.6/8734=9...(4) HE ARG 36 - HA ASP 73 lone 4 85 - 5 - HE ARG 36 - HA ARG 31 lone 4 38 - 9 - 8954/8493=1 H GLY 58 - HA ARG 31 poor 2 20 - 10 - 6759/3.0=2, ~8359=2, 3.6/8346=1 Peak 8456 from cnoeabs.peaks (7.33, 1.74, 41.80 ppm; 5.60 A): 4 out of 6 assignments used, quality = 0.96: H GLU 64 + HB2 LEU 62 OK 67 100 - 67 - 6860/4.0=27, 6856/4.6=23...(9) H GLU 64 + HB3 LEU 62 OK 67 100 - 67 - 6860/4.0=27, 6856/4.6=23...(9) HE ARG 36 + HB2 LEU 62 OK 40 99 - 40 - 6856/4.6=12, 6836/4.0=9...(7) HE ARG 36 + HB3 LEU 62 OK 40 99 - 40 - 6856/4.6=12, 6836/4.0=9...(7) H GLY 58 - HB3 LEU 62 OK 15 63 - 24 - 6836/4.0=8, 6856/4.6=6...(4) H GLY 58 - HB2 LEU 62 OK 15 63 - 24 - 6836/4.0=8, 6856/4.6=6...(4) Peak 8457 from cnoeabs.peaks (7.21, 1.74, 41.80 ppm; 5.26 A): 2 out of 6 assignments used, quality = 0.97: H ALA 61 + HB3 LEU 62 OK 83 100 - 83 - 6826/4.0=30, 6840/4.6=20...(18) H ALA 61 + HB2 LEU 62 OK 83 100 - 83 - 6826/4.0=30, 6840/4.6=20...(18) H LYS 37 - HB3 LEU 62 OK 23 89 - 26 - 6826/4.0=11, 6840/4.6=7...(4) H LYS 37 - HB2 LEU 62 OK 23 89 - 26 - 6826/4.0=11, 6840/4.6=7...(4) HE ARG 16 - HB3 LEU 62 OK 10 81 - 12 - 7311/1.8=2, 7311=2...(6) HE ARG 16 - HB2 LEU 62 poor 10 81 - 12 - 7311/1.8=2, 7311=2...(6) Peak 8458 from cnoeabs.peaks (7.93, 0.87, 24.35 ppm; 4.73 A): 0 out of 6 assignments used, low quality = 0.23: H ILE 22 - QD2 LEU 62 OK 23 98 - 23 - 6212/3.1=6, 6212/3.1=5...(6) H ILE 22 - QD1 LEU 62 poor 10 44 - 22 - 6212/3.1=6, 6212/3.1=5...(5) H LYS 51 - QD2 LEU 62 lone 7 71 - 10 - 8190/2.1=2, 8190=1 H THR 55 - QD2 LEU 62 lone 6 95 - 6 - 4.6/2028=3 H LYS 51 - QD1 LEU 62 lone 3 27 - 9 - 8190=2, 8190/2.1=1 H THR 55 - QD1 LEU 62 lone 2 41 - 4 - 4.6/2028=1 Peak 8463 from cnoeabs.peaks (7.59, 0.89, 24.00 ppm; 5.70 A): 2 out of 8 assignments used, quality = 0.82: H MET 59 + QD1 LEU 62 OK 74 95 - 79 - 3.0/8375=18, ~8386=15...(15) H MET 59 + QD2 LEU 62 OK 32 41 - 79 - 3.0/8375=17, ~8386=15...(15) HE22 GLN 83 - QD1 LEU 62 lone 7 100 - 7 - 5.7/8477=2, 1895/8375=1 H MET 27 - QD1 LEU 62 lone 6 68 - 10 - 1895/8375=2, 1932/8381=1 HD22 ASN 12 - QD1 LEU 62 lone 5 92 - 5 - 7257/7277=1 HE22 GLN 83 - QD2 LEU 62 lone 3 47 - 6 - 1895/8375=1 H MET 27 - QD2 LEU 62 lone 2 26 - 9 - 1895/8375=1, 1940/8379=1 HD22 ASN 12 - QD2 LEU 62 lone 2 39 - 5 - Peak 8465 from cnoeabs.peaks (8.10, 4.14, 57.90 ppm; 4.03 A): 3 out of 12 assignments used, quality = 0.76: H ARG 65 + HA LEU 62 OK 69 100 - 70 - 8530=23, 8486/3.6=16...(12) H ARG 65 + HA ASP 73 OK 13 88 - 14 - 8530=4, 3.0/8532=3...(4) H ARG 65 + HA ARG 31 OK 10 40 - 25 - 8510/3.0=6, 8530=5...(8) H ALA 39 - HA LEU 62 lone 4 68 - 6 - 8486/3.6=2 H ASP 18 - HA LEU 62 lone 4 65 - 6 - 6130/3.9=2, 8425/4.9=1 H GLU 14 - HA LEU 62 lone 4 93 - 4 - H ALA 39 - HA ASP 73 lone 3 54 - 6 - 6517/3.6=3 H ASP 18 - HA ASP 73 lone 2 52 - 3 - H GLU 14 - HA ASP 73 lone 2 78 - 2 - H GLU 14 - HA ARG 31 lone 1 34 - 2 - H ASP 18 - HA ARG 31 lone 1 21 - 3 - H ALA 39 - HA ARG 31 lone 1 22 - 2 - Peak 8466 from cnoeabs.peaks (8.20, 4.14, 57.90 ppm; 4.02 A): 7 out of 18 assignments used, quality = 0.77: H ARG 66 + HA LEU 62 OK 48 100 - 48 - 8543=20, 4.7/8465=12...(6) H LEU 20 + HA LEU 62 OK 16 99 - 16 - 6164/3.9=2, 8426/4.9=2...(6) H THR 30 + HA LEU 62 OK 14 71 - 19 - 4.6/1994=3, 6361=3...(9) H LYS 84 + HA LEU 62 OK 13 98 - 13 - 8430/4.8=4, 8426/4.9=3...(4) H ARG 66 + HA ARG 31 OK 13 40 - 31 - 8543=9, 6901/3.0=4...(10) H THR 30 + HA ASP 73 OK 12 56 - 21 - 6361=4, 7669/3.0=3...(9) H ARG 66 + HA ASP 73 OK 12 88 - 13 - 8543=4, 3.6/8532=2, 4.7/8465=2 H GLY 52 - HA LEU 62 lone 7 98 - 7 - 8430/4.8=1, 8426/4.9=1 H THR 30 - HA ARG 31 poor 7 23 - 29 - ~914=8, ~6366=7, 6361=5...(6) H LEU 20 - HA ASP 73 lone 5 86 - 6 - 4.6/2440=1 H GLY 52 - HA ASP 73 lone 4 84 - 5 - 8134/2.9=1 H LYS 84 - HA ASP 73 lone 4 84 - 5 - HE22 GLN 71 - HA ASP 73 lone 4 47 - 8 - 6.7/8671=3, 8134/2.9=2, ~6615=1 H LYS 84 - HA ARG 31 lone 4 38 - 10 - 7220/3.0=3, 7212/3.0=2 H LEU 20 - HA ARG 31 lone 4 39 - 9 - 6171/3.6=4, 4.6/7053=2 HE22 GLN 71 - HA LEU 62 lone 3 60 - 5 - H GLY 52 - HA ARG 31 lone 2 38 - 4 - 6365/3.0=1 HE22 GLN 71 - HA ARG 31 lone 1 19 - 3 - 6365/3.0=1 Peak 8467 from cnoeabs.peaks (4.02, 1.74, 41.80 ppm; 4.76 A): 4 out of 20 assignments used, quality = 1.00: HA ARG 63 + HB3 LEU 62 OK 81 100 - 81 - 2.9/6844=19, ~6844=14...(22) HA ARG 63 + HB2 LEU 62 OK 81 100 - 81 - 2.9/6844=19, ~6844=14...(22) HA ALA 61 + HB3 LEU 62 OK 70 97 - 72 - 3.6/6830=18, 3.0/8447=12...(18) HA ALA 61 + HB2 LEU 62 OK 70 97 - 72 - 3.6/6830=18, 3.0/8447=12...(18) HA THR 30 - HB3 LEU 62 OK 31 97 - 32 - 914/4.6=6, 3.6/2012=5...(15) HA THR 30 - HB2 LEU 62 OK 31 97 - 32 - 914/4.6=6, 3.6/2003=5...(15) HA ALA 48 - HB3 LEU 62 OK 19 89 - 21 - 2.1/8473=2, ~8482=2...(10) HA ALA 48 - HB2 LEU 62 OK 19 89 - 21 - 2.1/8473=2, ~8482=2...(10) HA ALA 79 - HB3 LEU 62 OK 18 97 - 18 - 2614/4.0=3, 8866/1.8=2...(8) HA ALA 79 - HB2 LEU 62 OK 18 97 - 18 - 2614/4.0=3, 8866/1.8=2...(8) HA PHE 74 - HB3 LEU 62 OK 17 100 - 17 - ~7021=3, ~2439=2...(7) HA PHE 74 - HB2 LEU 62 OK 17 100 - 17 - ~7021=3, ~2439=2...(7) HA ILE 33 - HB3 LEU 62 OK 16 97 - 17 - 3.0/8470=2, 1002/3.1=2...(8) HA ILE 33 - HB2 LEU 62 OK 16 97 - 17 - 3.0/8470=2, 1002/3.1=2...(8) HA2 GLY 32 - HB3 LEU 62 OK 13 100 - 13 - ~2440=3, ~6379=2...(6) HA2 GLY 32 - HB2 LEU 62 OK 13 100 - 13 - ~2440=3, ~6379=2...(6) HD3 PRO 11 - HB3 LEU 62 lone 9 99 - 9 - 6827/4.0=1 HD3 PRO 11 - HB2 LEU 62 lone 9 99 - 9 - 6827/4.0=1 HA3 GLY 44 - HB3 LEU 62 lone 8 95 - 8 - 6827/4.0=2, ~8737=1 HA3 GLY 44 - HB2 LEU 62 lone 8 94 - 8 - 6827/4.0=2, ~8737=1 Peak 8469 from cnoeabs.peaks (2.54, 1.74, 41.80 ppm; 5.42 A): 4 out of 10 assignments used, quality = 0.98: HG2 MET 59 + HB3 LEU 62 OK 63 99 - 64 - 3.7/1904=18, 8478/3.1=12...(14) HG2 MET 59 + HB2 LEU 62 OK 63 99 - 64 - 3.7/1904=18, 8478/3.1=12...(14) HG3 MET 76 + HB2 LEU 62 OK 58 100 - 58 - 8478/3.1=7, ~2530=5...(32) HG3 MET 76 + HB3 LEU 62 OK 58 100 - 58 - 8478/3.1=7, ~2530=5...(32) HG2 MET 27 - HB3 LEU 62 OK 21 100 - 21 - 8491/4.6=3, 8478/3.1=3...(5) HG2 MET 27 - HB2 LEU 62 OK 21 100 - 21 - 8491/4.6=3, 8478/3.1=3...(5) HG3 MET 27 - HB3 LEU 62 OK 21 100 - 21 - 8491/4.6=3, 8478/3.1=3...(5) HG3 MET 27 - HB2 LEU 62 OK 21 100 - 21 - 8491/4.6=3, 8478/3.1=3...(5) HG3 GLU 64 - HB3 LEU 62 OK 20 87 - 23 - 8491/4.6=9, 4.9/8456=7...(4) HG3 GLU 64 - HB2 LEU 62 OK 20 87 - 23 - 8491/4.6=9, 4.9/8456=7...(4) Peak 8470 from cnoeabs.peaks (1.90, 1.74, 41.80 ppm; 4.06 A): 8 out of 28 assignments used, quality = 0.94: HB2 MET 59 + HB2 LEU 62 OK 63 100 - 63 - 3.0/1904=15, ~1904=9...(16) HB2 MET 59 + HB3 LEU 62 OK 63 100 - 63 - 3.0/1904=15, ~1904=9...(16) QE MET 42 + HB3 LEU 62 OK 15 98 - 15 - 1467/1.8=2, 1467=2...(6) QE MET 42 + HB2 LEU 62 OK 15 98 - 15 - 1467/1.8=2, 1467=2...(6) HB ILE 33 + HB3 LEU 62 OK 14 100 - 14 - 7714/3.0=2, 1010/3.1=2...(4) HB ILE 33 + HB2 LEU 62 OK 14 100 - 14 - 7714/3.0=2, 1010/3.1=2...(4) HB3 ARG 36 + HB3 LEU 62 OK 13 71 - 18 - 7820/3.1=3, ~7817=3...(7) HB3 ARG 36 + HB2 LEU 62 OK 13 71 - 18 - 7820/3.1=3, ~7817=3...(7) HB2 GLU 56 - HB3 LEU 62 poor 8 81 - 10 - 1842/4.6=3, 3.9/2012=2 HB2 GLU 56 - HB2 LEU 62 poor 8 81 - 10 - 1842/4.6=3, 3.9/2012=2 HB2 PRO 43 - HB3 LEU 62 lone 8 97 - 8 - 1908/1904=1 HB2 PRO 43 - HB2 LEU 62 lone 8 97 - 8 - 1908/1904=1 HB3 PRO 11 - HB3 LEU 62 lone 6 98 - 6 - 8565/7279=2 HB3 PRO 11 - HB2 LEU 62 lone 6 98 - 6 - 8565/7279=2 HB2 GLN 71 - HB3 LEU 62 lone 4 85 - 5 - HB2 GLN 71 - HB2 LEU 62 lone 4 85 - 5 - QE MET 82 - HB3 LEU 62 lone 3 76 - 4 - QE MET 82 - HB2 LEU 62 lone 3 76 - 4 - HB2 ARG 25 - HB3 LEU 62 lone 3 83 - 4 - HB2 ARG 25 - HB2 LEU 62 lone 3 83 - 3 - HB3 LYS 84 - HB3 LEU 62 lone 2 68 - 3 - HB3 LYS 84 - HB2 LEU 62 lone 2 68 - 3 - HB3 GLU 72 - HB3 LEU 62 lone 2 76 - 3 - ~8716=1 HB3 GLU 72 - HB2 LEU 62 lone 2 76 - 3 - ~8716=1 HB VAL 67 - HB3 LEU 62 lone 2 100 - 2 - HB VAL 67 - HB2 LEU 62 lone 2 100 - 2 - HB2 HIS 4 - HB3 LEU 62 lone 1 60 - 1 - HB2 HIS 4 - HB2 LEU 62 lone 1 60 - 1 - Peak 8471 from cnoeabs.peaks (1.97, 1.74, 41.80 ppm; 4.39 A): 7 out of 34 assignments used, quality = 0.94: HB3 ARG 63 + HB3 LEU 62 OK 36 99 - 36 - 4.0/6844=14, 4.7/8456=5...(9) HB3 ARG 63 + HB2 LEU 62 OK 36 99 - 36 - 4.0/6844=14, 4.7/8456=5...(9) HB2 ARG 63 + HB3 LEU 62 OK 36 99 - 36 - 4.0/6844=14, 4.7/8456=5...(9) HB2 ARG 63 + HB2 LEU 62 OK 36 99 - 36 - 4.0/6844=14, 4.7/8456=5...(9) HB ILE 19 + HB3 LEU 62 OK 32 97 - 33 - 2.1/9058=6, ~9058=4...(10) HB ILE 19 + HB2 LEU 62 OK 32 97 - 33 - 2.1/9058=6, ~9058=4...(10) HG12 ILE 19 + HB3 LEU 62 OK 27 97 - 27 - 3.1/9058=5, ~9058=3...(9) HG12 ILE 19 - HB2 LEU 62 OK 27 97 - 27 - 3.1/9058=5, ~9058=3...(9) HB2 ARG 65 - HB2 LEU 62 OK 22 83 - 27 - 4.0/8538=8, ~8532=6...(7) HB2 ARG 65 - HB3 LEU 62 OK 22 83 - 27 - 4.0/8538=8, ~8532=6...(7) HB2 LYS 21 - HB3 LEU 62 OK 14 97 - 14 - 4.6/6212=4, 6850/4.6=1 HB2 LYS 21 - HB2 LEU 62 OK 14 97 - 14 - 4.6/6212=4, 6850/4.6=1 HB2 LEU 20 - HB3 LEU 62 OK 13 71 - 18 - ~8482=2, ~7440=2...(5) HB2 LEU 20 - HB2 LEU 62 OK 13 71 - 18 - ~8482=2, ~7440=2...(5) HB3 LYS 80 - HB3 LEU 62 OK 11 65 - 16 - 2647/4.0=3, 3.0/8473=2...(6) HB3 LYS 80 - HB2 LEU 62 OK 11 65 - 16 - 2647/4.0=3, 3.0/8473=2...(6) HG2 GLU 75 - HB3 LEU 62 lone 10 99 - 10 - 8786/3.1=2, ~8782=1 HG2 GLU 75 - HB2 LEU 62 lone 10 99 - 10 - 8786/3.1=2, ~8782=1 HB2 GLU 75 - HB3 LEU 62 lone 10 100 - 9 - ~8786=1, 4.1/7063=1 HB2 GLU 75 - HB2 LEU 62 lone 10 100 - 9 - ~8786=1 HG3 PRO 43 - HB3 LEU 62 lone 8 90 - 8 - 2.3/8470=1 HG3 PRO 43 - HB2 LEU 62 lone 8 90 - 8 - 2.3/8470=1 HG3 PRO 11 - HB3 LEU 62 lone 5 76 - 7 - HG3 PRO 11 - HB2 LEU 62 lone 5 76 - 7 - HG2 GLU 13 - HB2 LEU 62 lone 4 100 - 4 - HG2 GLU 13 - HB3 LEU 62 lone 4 100 - 4 - HB2 GLU 14 - HB3 LEU 62 lone 4 83 - 4 - HB2 GLU 14 - HB2 LEU 62 lone 4 83 - 4 - HB2 GLU 13 - HB2 LEU 62 lone 4 99 - 4 - 6850/4.6=1 HB2 GLU 13 - HB3 LEU 62 lone 4 99 - 4 - 6850/4.6=1 HB VAL 69 - HB3 LEU 62 lone 2 60 - 3 - 8484/4.0=1 HB VAL 69 - HB2 LEU 62 lone 2 60 - 3 - 8484/4.0=1 HB3 HIS 4 - HB3 LEU 62 lone 2 100 - 2 - HB3 HIS 4 - HB2 LEU 62 lone 2 100 - 2 - Peak 8472 from cnoeabs.peaks (2.18, 1.74, 41.80 ppm; 6.03 A): 4 out of 10 assignments used, quality = 0.60: HB3 LEU 17 + HB3 LEU 62 OK 30 99 - 30 - 278/3.1=8, ~269=6...(7) HB3 LEU 17 + HB2 LEU 62 OK 30 99 - 30 - 278/3.1=8, ~269=6...(7) HB2 GLN 83 + HB3 LEU 62 OK 10 60 - 16 - ~8475=3, 3.0/2004=2...(6) HB2 GLN 83 + HB2 LEU 62 OK 10 60 - 16 - ~8475=3, 3.0/1995=2...(6) HB2 GLU 40 - HB3 LEU 62 poor 9 63 - 15 - 4.6/6545=8, 7956/3.0=2, ~7962=2 HB2 GLU 40 - HB2 LEU 62 poor 9 63 - 15 - 4.6/6545=8, 7956/3.0=2, ~7962=2 HG2 GLU 40 - HB3 LEU 62 poor 8 63 - 13 - 4.9/6545=8, ~7956=2 HG2 GLU 40 - HB2 LEU 62 poor 8 63 - 13 - 4.9/6545=8, ~7956=2 HG2 GLU 49 - HB3 LEU 62 lone 3 76 - 4 - HG2 GLU 49 - HB2 LEU 62 lone 3 76 - 4 - Peak 8473 from cnoeabs.peaks (1.40, 1.74, 41.80 ppm; 4.64 A): 3 out of 14 assignments used, quality = 0.95: QB ALA 61 + HB3 LEU 62 OK 73 100 - 73 - 1986/4.0=23, 2.9/8447=12...(17) QB ALA 61 + HB2 LEU 62 OK 73 100 - 73 - 1986/4.0=23, 2.9/8447=12...(17) HG2 LYS 80 + HB3 LEU 62 OK 26 100 - 26 - 6828/4.0=6, 8482/3.1=4...(7) HG2 LYS 80 - HB2 LEU 62 OK 26 100 - 26 - 6828/4.0=6, 8482/3.1=4...(7) QB ALA 48 - HB3 LEU 62 OK 20 90 - 22 - 8482/3.1=3, 6828/4.0=3...(10) QB ALA 48 - HB2 LEU 62 OK 20 90 - 22 - 8482/3.1=3, 6828/4.0=3...(10) HB3 LEU 20 - HB3 LEU 62 OK 16 71 - 23 - 8482/3.1=3, ~7440=2...(6) HB3 LEU 20 - HB2 LEU 62 OK 16 71 - 23 - 8482/3.1=3, ~7440=2...(6) HG3 LYS 26 - HB3 LEU 62 OK 12 97 - 12 - 8490/4.6=2, 6828/4.0=2...(4) HG2 LYS 26 - HB3 LEU 62 OK 12 97 - 12 - 8490/4.6=2, 6828/4.0=2...(4) HG3 LYS 26 - HB2 LEU 62 OK 12 97 - 12 - 8490/4.6=2, 6828/4.0=2...(4) HG2 LYS 26 - HB2 LEU 62 OK 12 97 - 12 - 8490/4.6=2, 6828/4.0=2...(4) HG LEU 35 - HB3 LEU 62 OK 11 76 - 15 - 8482/3.1=3, ~7794=2...(5) HG LEU 35 - HB2 LEU 62 OK 11 76 - 15 - 8482/3.1=3, ~7794=2...(5) Peak 8474 from cnoeabs.peaks (1.38, 4.14, 57.90 ppm; 4.61 A): 2 out of 21 assignments used, quality = 0.97: QB ALA 61 + HA LEU 62 OK 95 99 - 96 - 4.9=81, 1986/3.0=28...(21) HG2 LYS 80 + HA LEU 62 OK 42 96 - 44 - 6828/3.0=8, ~2680=4...(16) QB ALA 61 - HA ASP 73 OK 31 85 - 37 - 8436/3.0=4, 2.9/6811=4...(11) QB ALA 48 - HA ASP 73 OK 27 87 - 31 - 1585/2.9=6, 3.7/2435=6...(9) QB ALA 48 - HA LEU 62 OK 25 100 - 25 - 6828/3.0=4, 8482/3.9=3...(11) HB3 LEU 20 - HA LEU 62 OK 21 93 - 23 - 4.0/8466=3, 8482/3.9=3...(8) HG3 LYS 37 - HA LEU 62 OK 19 73 - 26 - ~7839=6, 7845/3.0=6...(8) QB ALA 61 - HA ARG 31 OK 13 38 - 34 - 8427/3.0=6, ~8431=5...(10) HG2 LYS 26 - HA LEU 62 OK 13 81 - 16 - 6828/3.0=2, 8490/3.6=2...(7) HG3 LYS 26 - HA LEU 62 OK 13 81 - 16 - 6828/3.0=2, 8490/3.6=2...(7) HG2 LYS 80 - HA ASP 73 OK 11 81 - 14 - 6613/2.9=1 HG3 LYS 37 - HA ASP 73 poor 8 58 - 13 - ~8947=2, 6613/2.9=1...(4) HB3 LEU 20 - HA ASP 73 lone 7 78 - 9 - 4.4/2440=2, 6613/2.9=1 HB3 LEU 20 - HA ARG 31 poor 4 34 - 12 - 403/3.6=4, 4.4/7053=3 HG2 LYS 80 - HA ARG 31 lone 3 36 - 9 - ~6372=1 HG3 LYS 26 - HA ASP 73 lone 3 65 - 5 - HG2 LYS 26 - HA ASP 73 lone 3 65 - 5 - QB ALA 48 - HA ARG 31 lone 3 40 - 7 - 3.7/7011=1 HG3 LYS 37 - HA ARG 31 lone 1 24 - 6 - ~6368=2 HG2 LYS 26 - HA ARG 31 lone 1 27 - 4 - HG3 LYS 26 - HA ARG 31 lone 1 27 - 4 - Peak 8475 from cnoeabs.peaks (4.25, 1.63, 26.84 ppm; 4.56 A): 4 out of 8 assignments used, quality = 0.93: HA MET 59 + HG LEU 62 OK 68 89 - 77 - 8386=20, 1903/5.2=16...(12) HA LEU 41 + HG LEU 62 OK 65 95 - 69 - 8477/2.1=11, 1385/2.1=10...(20) HA ALA 15 + HG LEU 62 OK 28 85 - 33 - ~7279=7, ~7277=5...(8) HA GLN 83 + HG LEU 62 OK 18 100 - 17 - 6838/4.9=3, 8477/2.1=3...(7) HA MET 59 - HG3 ARG 31 poor 9 69 - 13 - 8386=3, 8371/4.6=2...(5) HA LEU 41 - HG3 ARG 31 lone 3 75 - 4 - HA GLN 83 - HG3 ARG 31 lone 2 83 - 3 - HA ALA 15 - HG3 ARG 31 lone 2 65 - 3 - Peak 8476 from cnoeabs.peaks (4.26, 0.87, 24.35 ppm; 3.92 A): 4 out of 8 assignments used, quality = 0.93: HA MET 59 + QD2 LEU 62 OK 73 99 - 74 - 8375=16, 1903/4.7=15...(15) HA LEU 41 + QD2 LEU 62 OK 47 73 - 64 - 8475/2.1=8, 1385=8...(25) HA MET 59 + QD1 LEU 62 OK 32 46 - 71 - 8375=17, 1903/4.7=15...(15) HA ALA 15 + QD2 LEU 62 OK 27 99 - 27 - ~7279=5, 1995/3.1=4...(7) HA LEU 41 - QD1 LEU 62 OK 17 28 - 59 - 8475/2.1=8, 1385/2.1=7...(22) HA GLN 83 - QD2 LEU 62 OK 14 99 - 13 - 8475/2.1=2, 6823/4.7=2...(4) HA ALA 15 - QD1 LEU 62 OK 12 45 - 27 - ~7279=5, 2.1/7277=5...(7) HA GLN 83 - QD1 LEU 62 poor 6 46 - 12 - 8475/2.1=2, 6823/4.7=2...(4) Peak 8477 from cnoeabs.peaks (4.25, 0.89, 24.00 ppm; 4.13 A): 4 out of 8 assignments used, quality = 0.93: HA MET 59 + QD1 LEU 62 OK 66 90 - 73 - 8375=17, 1903/4.7=15...(15) HA LEU 41 + QD1 LEU 62 OK 62 93 - 67 - 8475/2.1=10, 1385/2.1=9...(22) HA LEU 41 + QD2 LEU 62 OK 27 40 - 69 - 8475/2.1=10, 1385=8...(25) HA MET 59 + QD2 LEU 62 OK 27 38 - 72 - 8375=16, 1903/4.7=15...(15) HA ALA 15 - QD1 LEU 62 OK 25 87 - 29 - 2.1/7277=6, ~7279=6...(7) HA GLN 83 - QD1 LEU 62 OK 15 100 - 15 - 8475/2.1=3, 6823/4.7=2...(4) HA ALA 15 - QD2 LEU 62 OK 10 36 - 28 - ~7279=6, 2.1/7277=5...(7) HA GLN 83 - QD2 LEU 62 poor 7 47 - 14 - 8475/2.1=3, 6823/4.7=2...(4) Peak 8478 from cnoeabs.peaks (2.54, 0.87, 24.35 ppm; 4.64 A): 6 out of 12 assignments used, quality = 0.86: HG2 MET 59 + QD2 LEU 62 OK 56 97 - 58 - 3.4/8379=14, 3.7/8375=11...(15) HG3 MET 76 + QD2 LEU 62 OK 35 99 - 36 - 8469/3.1=4, 8469/3.1=4...(17) HG2 MET 59 + QD1 LEU 62 OK 24 43 - 56 - 3.7/8375=12, 3.4/8379=10...(15) HG3 MET 76 + QD1 LEU 62 OK 15 45 - 33 - 8469/3.1=4, 8469/3.1=4...(16) HG3 MET 27 + QD2 LEU 62 OK 14 100 - 14 - 8469/3.1=1, 8469/3.1=1...(5) HG2 MET 27 + QD2 LEU 62 OK 14 100 - 14 - 8469/3.1=1, 8469/3.1=1...(5) HG3 GLU 75 - QD2 LEU 62 poor 7 65 - 11 - ~8786=2, 8782/2.1=2, ~8480=1 HG3 GLU 64 - QD2 LEU 62 lone 6 78 - 8 - 8469/3.1=1, 8469/3.1=1 HG3 MET 27 - QD1 LEU 62 poor 6 47 - 14 - 8469/3.1=1, 8469/3.1=1...(4) HG2 MET 27 - QD1 LEU 62 poor 6 46 - 14 - 8469/3.1=1, 8469/3.1=1...(4) HG3 GLU 75 - QD1 LEU 62 lone 2 25 - 10 - 1.8/8786=1, 8782=1...(4) HG3 GLU 64 - QD1 LEU 62 lone 2 31 - 8 - 8469/3.1=1, 8469/3.1=1 Peak 8479 from cnoeabs.peaks (1.93, 0.87, 24.35 ppm; 3.57 A): 7 out of 32 assignments used, quality = 0.84: QE MET 59 + QD2 LEU 62 OK 39 97 - 41 - 8379=16, 8379/2.1=9...(9) HB2 MET 59 + QD2 LEU 62 OK 39 73 - 53 - 3.0/8375=8, 4.1/8379=7...(18) HB3 ARG 36 + QD2 LEU 62 OK 25 100 - 25 - 3.0/7815=4, 7820=4...(9) QE MET 59 + QD1 LEU 62 OK 17 43 - 39 - 8379=12, 8379/2.1=12...(9) HB2 MET 59 + QD1 LEU 62 OK 15 28 - 52 - 3.0/8375=9, ~8386=5...(18) HB2 GLU 56 + QD2 LEU 62 OK 10 100 - 11 - 3.9/2028=2, 7820=2...(4) HB2 ARG 65 + QD2 LEU 62 OK 10 71 - 15 - ~8537=3, 4.0/8536=3...(5) QE MET 42 - QD2 LEU 62 lone 9 89 - 10 - 6.2/6556=1, ~8027=1...(4) HB3 LYS 80 - QD2 LEU 62 lone 7 87 - 8 - 2647/4.7=2, ~8482=1 HB3 ARG 36 - QD1 LEU 62 poor 7 47 - 14 - 7820/2.1=4, ~7817=3...(5) HB ILE 33 - QD2 LEU 62 lone 6 73 - 8 - 1010/2.1=1 HB2 PRO 43 - QD2 LEU 62 lone 4 90 - 4 - HB2 ARG 65 - QD1 LEU 62 poor 4 27 - 13 - 3.0/8537=3, 4.0/8536=3...(4) HB VAL 81 - QD2 LEU 62 lone 3 99 - 3 - HB2 GLU 56 - QD1 LEU 62 lone 3 46 - 7 - 7820/2.1=2, 8484/4.7=1 QE MET 82 - QD2 LEU 62 lone 3 100 - 3 - QE MET 42 - QD1 LEU 62 lone 3 37 - 8 - 6.2/6556=1, 1467/3.1=1 HB3 LYS 80 - QD1 LEU 62 lone 3 36 - 7 - 2647/4.7=2 HB2 ARG 25 - QD2 LEU 62 lone 2 99 - 2 - HG3 PRO 11 - QD2 LEU 62 lone 2 78 - 3 - HB VAL 69 - QD2 LEU 62 lone 2 90 - 2 - HB ILE 33 - QD1 LEU 62 lone 2 28 - 7 - HG3 PRO 43 - QD2 LEU 62 lone 2 60 - 3 - HB VAL 67 - QD2 LEU 62 lone 2 68 - 2 - HB2 PRO 43 - QD1 LEU 62 lone 1 38 - 4 - HB VAL 81 - QD1 LEU 62 lone 1 45 - 3 - QE MET 82 - QD1 LEU 62 lone 1 47 - 2 - HB2 ARG 25 - QD1 LEU 62 lone 1 46 - 2 - HG3 PRO 11 - QD1 LEU 62 lone 1 31 - 3 - HB VAL 69 - QD1 LEU 62 lone 1 38 - 2 - HG3 PRO 43 - QD1 LEU 62 lone 1 22 - 3 - HB VAL 67 - QD1 LEU 62 lone 0 26 - 2 - Peak 8480 from cnoeabs.peaks (1.94, 0.89, 24.00 ppm; 4.06 A): 5 out of 28 assignments used, quality = 0.76: QE MET 59 + QD1 LEU 62 OK 47 100 - 48 - 8379/2.1=15, 8379=11...(10) QE MET 59 + QD2 LEU 62 OK 21 47 - 44 - 8379=15, 8379/2.1=11...(11) HB2 ARG 65 + QD1 LEU 62 OK 19 95 - 20 - 3.0/8537=6, 4.0/8536=5...(5) HB3 ARG 36 + QD1 LEU 62 OK 18 95 - 18 - 7820/2.1=5, ~7817=4...(5) HB3 LYS 80 + QD1 LEU 62 OK 15 99 - 15 - 2647/4.7=3, 3.0/8482=3 HB2 GLU 56 - QD1 LEU 62 poor 10 89 - 11 - 7820/2.1=2, 3.9/2036=2...(4) HG2 GLU 75 - QD1 LEU 62 poor 8 68 - 12 - 8786=2, 1.8/8782=2, 4.1/8778=1 QE MET 42 - QD1 LEU 62 poor 8 60 - 14 - 3.3/8027=3, 3.3/8029=2...(4) HB2 ARG 65 - QD2 LEU 62 poor 8 41 - 20 - 3.0/8537=4, 4.0/8536=4...(5) HB3 ARG 36 - QD2 LEU 62 poor 7 41 - 16 - 7820=3, 3.0/7815=2...(7) HB3 LYS 80 - QD2 LEU 62 poor 6 46 - 12 - 2647/4.7=3, ~8482=2, 3.0/8482=1 HB VAL 81 - QD1 LEU 62 lone 5 100 - 5 - 8484/4.7=1 HG3 PRO 11 - QD1 LEU 62 lone 5 97 - 5 - HG3 PRO 43 - QD1 LEU 62 lone 4 89 - 5 - QE MET 82 - QD1 LEU 62 lone 4 92 - 4 - HB VAL 69 - QD1 LEU 62 lone 4 100 - 4 - 8484/4.7=1 HB2 GLU 56 - QD2 LEU 62 lone 3 37 - 9 - 8484/4.7=1, 7820=1 HB2 PRO 43 - QD1 LEU 62 lone 3 63 - 5 - HB2 ARG 25 - QD1 LEU 62 lone 3 87 - 3 - HG2 GLU 75 - QD2 LEU 62 lone 2 26 - 9 - 8786/2.1=2, ~8782=1, 1.8/8782=1 QE MET 42 - QD2 LEU 62 poor 2 22 - 10 - ~8027=2, 6.2/6556=2, ~8029=1 HB VAL 81 - QD2 LEU 62 lone 2 46 - 4 - 8484/4.7=1 HG3 PRO 11 - QD2 LEU 62 lone 2 43 - 4 - HB VAL 69 - QD2 LEU 62 lone 2 47 - 3 - 8484/4.7=1 HG3 PRO 43 - QD2 LEU 62 lone 2 37 - 4 - QE MET 82 - QD2 LEU 62 lone 1 39 - 4 - HB2 PRO 43 - QD2 LEU 62 lone 1 24 - 4 - HB2 ARG 25 - QD2 LEU 62 lone 1 36 - 2 - Peak 8482 from cnoeabs.peaks (1.39, 0.89, 24.00 ppm; 4.05 A): 6 out of 14 assignments used, quality = 0.78: QB ALA 61 + QD1 LEU 62 OK 46 100 - 46 - 1986/4.7=15, 4.9/2030=9...(12) QB ALA 61 + QD2 LEU 62 OK 21 47 - 44 - 1986/4.7=15, 4.9/1992=6...(11) HG2 LYS 80 + QD1 LEU 62 OK 18 100 - 18 - 6828/4.7=4, 8474/3.9=2...(6) HB3 LEU 20 + QD1 LEU 62 OK 16 81 - 20 - 3.1/7440=3, 4.0/6164=2...(7) QB ALA 48 + QD1 LEU 62 OK 16 96 - 16 - 6828/4.7=2, 8111/2.1=2...(9) HG LEU 35 + QD1 LEU 62 OK 12 65 - 17 - 2.1/7784=3, 2.1/7793=3...(6) HG2 LYS 80 - QD2 LEU 62 poor 7 46 - 16 - 6828/4.7=4, 8474/3.9=2...(5) QB ALA 48 - QD2 LEU 62 poor 6 42 - 15 - 6828/4.7=2, 8111/2.1=2...(9) HG2 LYS 26 - QD1 LEU 62 lone 6 93 - 6 - 6828/4.7=1 HG3 LYS 26 - QD1 LEU 62 lone 6 93 - 6 - 6828/4.7=1 HB3 LEU 20 - QD2 LEU 62 poor 6 32 - 17 - ~7440=2, 4.0/6164=1...(7) HG LEU 35 - QD2 LEU 62 poor 4 25 - 16 - 2.1/7784=4, 3.0/7795=2...(7) HG3 LYS 26 - QD2 LEU 62 lone 2 40 - 6 - 6828/4.7=1 HG2 LYS 26 - QD2 LEU 62 lone 2 40 - 6 - 6828/4.7=1 Peak 8487 from cnoeabs.peaks (8.10, 4.03, 59.02 ppm; 4.79 A): 2 out of 4 assignments used, quality = 0.79: H ARG 65 + HA ARG 63 OK 75 100 - 75 - 6875/3.6=33, 8486/2.9=24...(14) H GLU 14 + HA ARG 63 OK 18 93 - 19 - 6875/3.6=5, 112/3.0=2...(6) H ASP 18 - HA ARG 63 lone 7 65 - 10 - 6875/3.6=3, 112/3.0=1, 112/3.0=1 H ALA 39 - HA ARG 63 lone 6 68 - 9 - 8486/2.9=3, 6875/3.6=1 Peak 8488 from cnoeabs.peaks (7.17, 3.09, 43.54 ppm; 5.20 A): 3 out of 6 assignments used, quality = 0.81: QD TYR 60 + HD2 ARG 63 OK 70 100 - 71 - 8489/1.8=18, 5544=17...(14) H LYS 37 + HD2 ARG 63 OK 24 73 - 33 - 4.6/2088=8, 3.6/1121=7...(8) H ARG 25 + HD2 ARG 63 OK 15 98 - 15 - 8489/1.8=4, 4.8/2088=1...(5) QD PHE 74 - HD2 ARG 63 lone 8 87 - 9 - 8489/1.8=2, 3.7/2085=1 HZ PHE 74 - HD2 ARG 63 lone 6 89 - 6 - 8489/1.8=2 HD2 HIS 23 - HD2 ARG 63 lone 4 99 - 4 - 8489/1.8=1 Peak 8489 from cnoeabs.peaks (7.16, 3.19, 43.54 ppm; 4.92 A): 3 out of 18 assignments used, quality = 0.60: QD TYR 60 + HD3 ARG 63 OK 48 98 - 49 - 8488/1.8=20, ~1962=8...(9) H LYS 37 + HD3 ARG 63 OK 14 63 - 22 - 8488/1.8=7, 4.6/2097=4...(5) H ARG 25 + HD3 ARG 63 OK 12 100 - 11 - 8488/1.8=4, 6266/3.0=1 QD PHE 74 - HD3 ARG 63 lone 5 93 - 6 - 8488/1.8=2 HZ PHE 74 - HD3 ARG 63 lone 4 95 - 4 - 8488/1.8=2 QD TYR 60 - HD2 ARG 31 lone 4 75 - 5 - 8488/2091=1, 5542/5.4=1 QD TYR 60 - HD3 ARG 31 lone 4 75 - 5 - 8488/2091=1, 5542/5.4=1 H ARG 25 - HD2 ARG 31 lone 4 78 - 5 - H ARG 25 - HD3 ARG 31 lone 4 78 - 5 - HD2 HIS 23 - HD3 ARG 63 lone 3 100 - 3 - 8488/1.8=1 H LYS 37 - HD2 ARG 31 lone 2 43 - 5 - HD2 HIS 23 - HD2 ARG 31 lone 2 79 - 3 - HD2 HIS 23 - HD3 ARG 31 lone 2 78 - 3 - H LYS 37 - HD3 ARG 31 lone 2 42 - 5 - QD PHE 74 - HD2 ARG 31 lone 2 69 - 3 - QD PHE 74 - HD3 ARG 31 lone 2 69 - 3 - HZ PHE 74 - HD2 ARG 31 lone 1 71 - 2 - HZ PHE 74 - HD3 ARG 31 lone 1 70 - 2 - Peak 8493 from cnoeabs.peaks (4.13, 3.09, 43.54 ppm; 4.66 A): 3 out of 5 assignments used, quality = 0.95: HA TYR 60 + HD2 ARG 63 OK 73 96 - 76 - 1951=14, 3.7/8488=14...(17) HA ARG 31 + HD2 ARG 63 OK 63 96 - 66 - 3.0/2084=9, 3.9/2089=9...(24) HB THR 30 + HD2 ARG 63 OK 48 99 - 48 - 4.7/2084=7, 919/5.5=6...(17) HA LEU 62 - HD2 ARG 63 OK 35 97 - 37 - 3.6/6854=12, 8494/3.0=5...(10) HA ASP 73 - HD2 ARG 63 OK 11 99 - 11 - 8736/8488=1, 8495/3.0=1...(4) Peak 8494 from cnoeabs.peaks (4.14, 1.70, 27.88 ppm; 4.92 A): 4 out of 6 assignments used, quality = 0.96: HA TYR 60 + HG3 ARG 63 OK 77 100 - 77 - 8412=17, 1955/4.7=14...(17) HA ARG 31 + HG3 ARG 63 OK 47 65 - 71 - 3.0/2075=12, ~2066=9...(27) HA LEU 62 + HG3 ARG 63 OK 45 100 - 46 - 3.6/6853=19, 8495/1.8=6...(10) HB THR 30 + HG3 ARG 63 OK 43 81 - 53 - 4.7/2075=9, 919/4.7=7...(16) HA ASP 73 - HG3 ARG 63 poor 9 81 - 11 - 6843/4.7=2, 8495/1.8=2 HA PRO 43 - HG3 ARG 63 lone 6 76 - 8 - Peak 8495 from cnoeabs.peaks (4.14, 1.82, 27.88 ppm; 5.50 A): 4 out of 5 assignments used, quality = 0.99: HA TYR 60 + HG2 ARG 63 OK 81 100 - 82 - 1955/4.7=17, 8412/1.8=16...(18) HA ARG 31 + HG2 ARG 63 OK 65 83 - 79 - 3.0/2066=14, 8493/3.0=11...(27) HB THR 30 + HG2 ARG 63 OK 58 93 - 62 - 4.7/2066=11, 919/4.7=10...(19) HA LEU 62 + HG2 ARG 63 OK 53 100 - 53 - 3.6/6852=23, 8494/1.8=9...(13) HA ASP 73 - HG2 ARG 63 OK 12 93 - 13 - 8493/3.0=2, 8494/1.8=2 Peak 8500 from cnoeabs.peaks (4.04, 4.33, 55.59 ppm; 4.86 A): 5 out of 33 assignments used, quality = 0.86: HA ARG 63 + HA GLU 64 OK 57 97 - 59 - 8487/3.6=21, ~6856=13...(9) HA ALA 61 + HA GLU 64 OK 44 71 - 62 - 1979/3.0=18, 2.1/8432=13...(10) HA THR 30 + HA GLU 64 OK 23 100 - 23 - 8529/3.6=4, 6863/3.0=4...(10) HB3 SER 24 + HA MET 27 OK 16 39 - 41 - ~8976=9, ~8977=9...(12) HA ALA 48 + HA GLU 64 OK 10 100 - 10 - ~8497=2, 8529/3.6=2...(5) HD3 PRO 11 - HA LYS 84 poor 10 37 - 26 - 28/3.0=3, 27/3.0=2...(13) HA PHE 74 - HA GLU 64 lone 9 97 - 9 - 8529/3.6=2, 6863/3.0=2 HA ALA 61 - HA MET 27 poor 8 37 - 23 - ~8423=5, 2.1/8432=4...(7) HA ALA 61 - HA LYS 84 poor 8 22 - 36 - 8430/3.0=5, 8433=5...(11) HD3 PRO 11 - HA GLU 64 lone 8 99 - 8 - 8529/3.6=2, 6863/3.0=1 HA ARG 63 - HA MET 27 poor 7 57 - 13 - 3.6/6870=8, 8487/6878=1 HA THR 30 - HA LYS 84 poor 7 39 - 17 - 3.2/8652=2, 910/3.0=2...(5) HA ILE 33 - HA GLU 64 lone 6 100 - 6 - 8529/3.6=1, 6863/3.0=1 HA ALA 79 - HA GLU 64 lone 6 100 - 6 - 6863/3.0=2, 8529/3.6=1 HA ARG 63 - HA LYS 84 poor 5 36 - 13 - 3.6/6870=4, ~7220=2...(4) HA2 GLY 32 - HA GLU 64 lone 4 92 - 5 - HA ALA 48 - HA MET 27 lone 4 62 - 7 - ~8423=1 HA3 GLY 44 - HA GLU 64 lone 4 63 - 7 - 2117/3.0=1, 2109/3.0=1...(4) HA PHE 74 - HA MET 27 lone 4 58 - 7 - 7557/5.4=2 HA THR 30 - HA MET 27 lone 4 61 - 7 - 7557/5.4=1 HB3 SER 24 - HA GLU 64 lone 4 73 - 5 - HA ALA 48 - HA LYS 84 lone 4 39 - 9 - 2.9/8108=2, 8866/3.0=1 HA ILE 33 - HA LYS 84 lone 3 39 - 8 - 7718/6.6=1, 7718/6.6=1 HA ILE 33 - HA MET 27 lone 3 61 - 5 - 7557/5.4=1, 7626/7625=1 HA ALA 79 - HA MET 27 lone 3 61 - 4 - HA PHE 74 - HA LYS 84 lone 3 36 - 7 - HD3 PRO 11 - HA MET 27 lone 2 59 - 3 - HB3 SER 24 - HA LYS 84 lone 2 24 - 8 - 4.3/6261=1 HA ALA 79 - HA LYS 84 lone 2 39 - 4 - HA2 GLY 32 - HA LYS 84 lone 1 32 - 4 - HA2 GLY 32 - HA MET 27 lone 1 52 - 2 - HA3 GLY 44 - HA MET 27 lone 1 32 - 2 - HA3 GLY 44 - HA LYS 84 lone 0 19 - 2 - Peak 8501 from cnoeabs.peaks (4.00, 2.28, 37.10 ppm; 5.43 A): 3 out of 6 assignments used, quality = 0.75: HA ALA 61 + HG2 GLU 64 OK 54 95 - 58 - 1979/3.0=28, 1978/4.9=14...(7) HA ARG 63 + HG2 GLU 64 OK 36 65 - 55 - 3.6/2125=30, 2117/3.0=10...(6) HA3 GLY 44 + HG2 GLU 64 OK 13 97 - 13 - 2117/3.0=3, 3.6/8058=3...(5) HD3 PRO 11 - HG2 GLU 64 lone 5 57 - 9 - 2117/3.0=2, 2109/3.0=2...(4) HA PHE 74 - HG2 GLU 64 lone 5 63 - 7 - 2117/3.0=2, 2109/3.0=1 HA2 GLY 32 - HG2 GLU 64 lone 4 76 - 6 - 2117/3.0=1, 2109/3.0=1 Peak 8503 from cnoeabs.peaks (1.96, 2.52, 37.10 ppm; 4.23 A): 4 out of 17 assignments used, quality = 0.60: HB3 ARG 63 + HG3 GLU 64 OK 29 89 - 32 - 4.7/2132=16, 4.0/8491=6...(5) HB2 ARG 63 + HG3 GLU 64 OK 28 87 - 32 - 4.7/2132=16, 4.0/8491=6...(5) HB2 ARG 65 + HG3 GLU 64 OK 14 98 - 15 - 4.0/2138=9, 6865/4.9=3, ~9023=1 HB VAL 69 + HG3 GLU 64 OK 10 87 - 11 - 3.0/2133=3, 2.1/8620=2...(6) QE MET 59 - HG3 GLU 64 lone 7 73 - 9 - 1944=1, 4.1/1920=1 HB2 LYS 21 - HG3 GLU 64 lone 4 81 - 5 - 442/4.1=2, 6865/4.9=1 HB2 GLU 13 - HG3 GLU 64 lone 4 85 - 5 - 4.4/2138=3 HG3 PRO 11 - HG3 GLU 64 lone 4 96 - 4 - HG2 GLU 13 - HG3 GLU 64 lone 3 99 - 3 - HB3 LYS 80 - HG3 GLU 64 lone 3 90 - 3 - HB2 GLU 75 - HG3 GLU 64 lone 2 96 - 2 - HG2 GLU 75 - HG3 GLU 64 lone 2 100 - 2 - HG3 PRO 43 - HG3 GLU 64 lone 2 100 - 2 - HB3 HIS 4 - HG3 GLU 64 lone 2 90 - 2 - HB ILE 19 - HG3 GLU 64 lone 2 81 - 2 - HG12 ILE 19 - HG3 GLU 64 lone 1 78 - 2 - HB VAL 81 - HG3 GLU 64 lone 1 65 - 2 - Peak 8504 from cnoeabs.peaks (1.62, 2.39, 29.77 ppm; 4.65 A): 2 out of 12 assignments used, quality = 0.95: HG2 ARG 66 + HB2 GLU 64 OK 79 100 - 79 - 3.9/8522=25, 8505/1.8=15...(21) HG3 ARG 66 + HB2 GLU 64 OK 78 99 - 79 - 3.9/8522=25, 8505/1.8=15...(21) HB3 MET 76 - HB2 GLU 64 OK 18 100 - 17 - 8505/1.8=3, 3.0/2115=2...(5) HB3 LEU 29 - HB2 GLU 64 OK 16 60 - 27 - 1.8/2113=3, 3.0/2113=3...(16) HD2 LYS 21 - HB2 GLU 64 OK 14 100 - 14 - 8505/1.8=2, ~8505=2...(7) HD3 LYS 21 - HB2 GLU 64 OK 14 100 - 14 - 8505/1.8=2, ~8505=2...(7) HG LEU 20 - HB2 GLU 64 lone 8 100 - 8 - 5.3/8506=3, 8505/1.8=1 HG3 ARG 31 - HB2 GLU 64 lone 8 100 - 8 - 8526/8522=2, 8505/1.8=2 HG LEU 62 - HB2 GLU 64 lone 6 99 - 6 - 8505/1.8=2, 8444/1979=1 HG12 ILE 38 - HB2 GLU 64 lone 6 100 - 6 - 8505/1.8=1 HB2 LYS 51 - HB2 GLU 64 lone 6 96 - 6 - 4.4/8506=2, 8505/1.8=1 HD3 LYS 37 - HB2 GLU 64 lone 4 96 - 4 - Peak 8505 from cnoeabs.peaks (1.63, 1.86, 29.77 ppm; 4.04 A): 5 out of 11 assignments used, quality = 0.92: HG3 ARG 66 + HB3 GLU 64 OK 67 100 - 67 - 3.9/8997=19, 8548/1.8=10...(19) HG2 ARG 66 + HB3 GLU 64 OK 67 100 - 67 - 3.9/8997=19, 8548/1.8=10...(19) HB3 MET 76 + HB3 GLU 64 OK 14 100 - 13 - 3.0/2123=2, 8504/1.8=2...(4) HD2 LYS 21 + HB3 GLU 64 OK 11 100 - 11 - 8504/1.8=2, 7452/3.0=1...(4) HD3 LYS 21 + HB3 GLU 64 OK 11 100 - 11 - 8504/1.8=2, 7452/3.0=1...(4) HG LEU 62 - HB3 GLU 64 lone 7 100 - 7 - 5.2/8483=3 HG3 ARG 31 - HB3 GLU 64 lone 7 97 - 7 - 8526/8997=1 HG LEU 20 - HB3 GLU 64 lone 6 98 - 6 - 5.3/8507=2 HG12 ILE 38 - HB3 GLU 64 lone 5 97 - 5 - HB2 LYS 51 - HB3 GLU 64 lone 4 100 - 4 - 4.4/8507=1 HD3 LYS 37 - HB3 GLU 64 lone 3 85 - 3 - Peak 8506 from cnoeabs.peaks (8.21, 2.39, 29.77 ppm; 5.79 A): 4 out of 4 assignments used, quality = 0.94: H ARG 66 + HB2 GLU 64 OK 80 99 - 81 - 6892/4.4=33, 8508/4.0=25...(12) H LYS 84 + HB2 GLU 64 OK 52 90 - 57 - 8507/1.8=12, 7207=11...(16) H LEU 20 + HB2 GLU 64 OK 27 100 - 27 - 8507/1.8=6, 8508/4.0=6...(5) H GLY 52 + HB2 GLU 64 OK 15 90 - 16 - 8507/1.8=4, 8508/4.0=3 Peak 8507 from cnoeabs.peaks (8.21, 1.86, 29.77 ppm; 5.42 A): 5 out of 5 assignments used, quality = 0.95: H ARG 66 + HB3 GLU 64 OK 82 100 - 82 - 6892/4.4=31, 8508/4.0=22...(15) H LYS 84 + HB3 GLU 64 OK 48 96 - 50 - 8506/1.8=11, 8508/4.0=8...(14) H LEU 20 + HB3 GLU 64 OK 26 100 - 25 - 8506/1.8=6, 8508/4.0=5...(4) H GLY 52 + HB3 GLU 64 OK 15 96 - 15 - 8506/1.8=3, 8508/4.0=3 H THR 30 + HB3 GLU 64 OK 13 63 - 21 - 6890/4.4=3, 3.0/2117=3...(7) Peak 8511 from cnoeabs.peaks (7.34, 3.84, 56.67 ppm; 4.42 A): 3 out of 3 assignments used, quality = 0.89: H GLU 64 + HA ARG 65 OK 71 100 - 72 - 6875/3.0=34, 8498=23...(12) HE ARG 36 + HA ARG 65 OK 53 96 - 55 - 6877/3.0=12, 2.9/2145=8...(17) H GLY 58 + HA ARG 65 OK 21 73 - 29 - 8514/3.6=4, 6765=4...(9) Peak 8512 from cnoeabs.peaks (7.34, 1.56, 27.30 ppm; 5.21 A): 6 out of 12 assignments used, quality = 1.00: HE ARG 36 + HG3 ARG 36 OK 74 74 - 100 - 3.8=100 HE ARG 36 + HG2 ARG 36 OK 74 74 - 100 - 3.8=100 HE ARG 36 + HG2 ARG 65 OK 73 90 - 81 - 8511/3.9=13, 6877/4.9=10...(33) HE ARG 36 + HG3 ARG 65 OK 73 90 - 81 - 8511/3.9=13, 6877/4.9=10...(33) H GLU 64 + HG3 ARG 65 OK 72 100 - 73 - 6875/4.9=28, 8508/4.8=18...(11) H GLU 64 + HG2 ARG 65 OK 72 100 - 73 - 6875/4.9=28, 8508/4.8=18...(11) H GLU 64 - HG3 ARG 36 OK 34 86 - 40 - 6866/3.0=9, 8952/3.0=9...(9) H GLU 64 - HG2 ARG 36 OK 34 86 - 40 - 6866/3.0=9, 8952/3.0=9...(9) H GLY 58 - HG2 ARG 65 OK 21 83 - 25 - 8511/3.9=5, 8514/4.8=5...(10) H GLY 58 - HG3 ARG 65 OK 21 83 - 25 - 8511/3.9=5, 8514/4.8=5...(10) H GLY 58 - HG2 ARG 36 lone 5 66 - 7 - 6762/3.9=2 H GLY 58 - HG3 ARG 36 lone 5 66 - 7 - 6762/3.9=2 Peak 8517 from cnoeabs.peaks (7.37, 3.19, 42.96 ppm; 3.98 A): 1 out of 12 assignments used, quality = 0.99: * HE ARG 66 + HD2 ARG 66 OK 99 99 - 100 - 2.9=100 HE ARG 66 - HD3 ARG 31 OK 39 75 - 52 - 8520/1.8=8, 8520=8...(19) HE ARG 66 - HD2 ARG 31 OK 38 74 - 52 - 8520=9, 2.9/2262=7...(19) HE ARG 66 - HD3 ARG 65 OK 17 94 - 18 - 8520=3, 2.9/2254=2...(4) H GLY 58 - HD2 ARG 66 OK 17 94 - 17 - 8559/1.8=4, 8514/5.9=3...(9) H GLY 58 - HD3 ARG 65 lone 9 88 - 10 - 6765/5.2=2, ~2149=1...(5) H ALA 45 - HD2 ARG 66 lone 3 63 - 5 - 8559/1.8=1 H GLY 58 - HD3 ARG 31 lone 3 69 - 5 - 6759/6.0=1 H GLY 58 - HD2 ARG 31 lone 3 68 - 5 - 6759/6.0=1 H ALA 45 - HD3 ARG 31 lone 1 42 - 2 - H ALA 45 - HD2 ARG 31 lone 1 41 - 2 - H ALA 45 - HD3 ARG 65 lone 1 56 - 1 - Peak 8532 from cnoeabs.peaks (4.14, 3.84, 56.67 ppm; 4.09 A): 6 out of 6 assignments used, quality = 0.79: HA LEU 62 + HA ARG 65 OK 49 100 - 49 - 8465/3.0=19, 8543/3.6=11...(9) HA TYR 60 + HA ARG 65 OK 25 100 - 25 - 3.0/6789=5, 3.6/6807=5...(6) HA PRO 43 + HA ARG 65 OK 19 71 - 27 - 2.3/2142=4, 3.8/2142=3...(11) HA ARG 31 + HA ARG 65 OK 13 71 - 18 - 8543/3.6=5, 8530/3.0=4...(5) HB THR 30 + HA ARG 65 OK 12 85 - 14 - 8530/3.0=4, 8543/3.6=3...(4) HA ASP 73 + HA ARG 65 OK 12 85 - 14 - 8465/3.0=4, 8543/3.6=3...(5) Peak 8534 from cnoeabs.peaks (4.33, 1.56, 27.30 ppm; 5.28 A): 5 out of 28 assignments used, quality = 0.91: HA GLU 64 + HG2 ARG 65 OK 46 100 - 47 - 3.6/6886=14, ~8496=8...(11) HA GLU 64 + HG3 ARG 65 OK 46 100 - 47 - 3.6/6886=14, ~8496=9...(11) HA GLU 64 + HG3 ARG 36 OK 39 86 - 45 - 3.6/6887=7, 2102/3.8=7...(14) HA GLU 64 + HG2 ARG 36 OK 39 86 - 45 - 3.6/6887=7, 2102/3.8=7...(14) HA VAL 69 + HG2 ARG 65 OK 21 100 - 21 - 6878/4.9=3, 2312/2.9=3...(7) HA VAL 69 - HG3 ARG 65 OK 21 100 - 21 - 6878/4.9=3, 2312/2.9=3...(7) HA ASP 18 - HG2 ARG 65 OK 18 96 - 19 - 7352/4.8=5, 6878/4.9=3...(5) HA ASP 18 - HG3 ARG 65 OK 18 96 - 19 - 7352/4.8=5, 6878/4.9=3...(5) HA LYS 84 - HG2 ARG 65 OK 16 78 - 20 - 2844/4.8=4, 6878/4.9=3...(8) HA LYS 84 - HG3 ARG 65 OK 16 78 - 20 - 2844/4.8=4, 6878/4.9=3...(8) HA VAL 69 - HG3 ARG 36 OK 11 87 - 12 - ~6942=1, 2312/3.0=1 HA VAL 69 - HG2 ARG 36 OK 11 87 - 12 - ~6942=1, 2312/3.0=1 HA MET 27 - HG2 ARG 65 lone 9 99 - 9 - 6878/4.9=5 HA MET 27 - HG3 ARG 65 lone 9 99 - 9 - 6878/4.9=5 HA ASP 18 - HG3 ARG 36 lone 4 80 - 5 - HA ASP 18 - HG2 ARG 36 lone 4 80 - 5 - HA MET 27 - HG3 ARG 36 lone 4 85 - 4 - HA MET 27 - HG2 ARG 36 lone 4 85 - 4 - HA LYS 84 - HG3 ARG 36 lone 3 62 - 5 - HA LYS 84 - HG2 ARG 36 lone 3 62 - 5 - HB2 SER 24 - HG2 ARG 65 lone 2 76 - 3 - HB2 SER 24 - HG3 ARG 65 lone 2 76 - 3 - HB3 SER 46 - HG2 ARG 65 lone 2 68 - 2 - HB3 SER 46 - HG3 ARG 65 lone 2 68 - 2 - HB2 SER 24 - HG2 ARG 36 lone 1 60 - 2 - HB2 SER 24 - HG3 ARG 36 lone 1 60 - 2 - HB3 SER 46 - HG2 ARG 36 lone 1 53 - 2 - HB3 SER 46 - HG3 ARG 36 lone 1 53 - 2 - Peak 8535 from cnoeabs.peaks (4.33, 3.19, 43.12 ppm; 4.97 A): 5 out of 28 assignments used, quality = 0.90: HA GLU 64 + HD2 ARG 66 OK 67 95 - 71 - ~8522=18, ~8997=17...(16) HA GLU 64 + HD3 ARG 65 OK 35 100 - 35 - 3.6/6889=9, ~8496=6...(10) HA LYS 84 + HD2 ARG 66 OK 33 71 - 47 - 2846/3.7=5, 2847/3.7=5...(22) HA GLU 64 + HD3 ARG 31 OK 18 96 - 19 - 3.6/6889=4, ~6867=4...(4) HA GLU 64 + HD2 ARG 31 OK 18 95 - 19 - 3.6/6889=4, ~6867=4...(4) HA VAL 69 - HD3 ARG 65 OK 17 100 - 17 - 2312/3.4=2, 6878/6.2=2...(5) HA ASP 18 - HD2 ARG 66 OK 16 89 - 17 - 311/3.7=3, 7352/5.9=3...(5) HA ASP 18 - HD3 ARG 65 OK 13 96 - 14 - 6878/6.2=2, 8534/3.0=2...(5) HA LYS 84 - HD3 ARG 31 OK 11 72 - 15 - 2846/3.5=1, 2846/3.5=1...(4) HA LYS 84 - HD2 ARG 31 OK 11 71 - 15 - 2846/3.5=1, 2846/3.5=1...(4) HA ASP 18 - HD3 ARG 31 OK 11 90 - 12 - 311/3.5=2, 311/3.5=2, 7362/3.0=2 HA LYS 84 - HD3 ARG 65 OK 11 78 - 14 - ~2156=2, 6878/6.2=2...(5) HA ASP 18 - HD2 ARG 31 OK 11 89 - 12 - 311/3.5=2, 311/3.5=2, 7362/3.0=2 HA MET 27 - HD3 ARG 65 lone 7 99 - 8 - 6878/6.2=3 HA VAL 69 - HD2 ARG 66 lone 5 95 - 5 - 8606/8656=1 HA VAL 69 - HD3 ARG 31 lone 4 96 - 4 - HA VAL 69 - HD2 ARG 31 lone 4 96 - 4 - HA MET 27 - HD2 ARG 66 lone 3 94 - 4 - HA MET 27 - HD3 ARG 31 lone 3 95 - 3 - HA MET 27 - HD2 ARG 31 lone 3 95 - 3 - HB2 SER 24 - HD3 ARG 65 lone 2 76 - 3 - HB2 SER 24 - HD2 ARG 66 lone 2 69 - 3 - HB2 SER 24 - HD3 ARG 31 lone 2 70 - 3 - HB2 SER 24 - HD2 ARG 31 lone 2 69 - 2 - HB3 SER 46 - HD2 ARG 66 lone 1 61 - 2 - HB3 SER 46 - HD3 ARG 65 lone 1 68 - 2 - HB3 SER 46 - HD3 ARG 31 lone 1 62 - 2 - HB3 SER 46 - HD2 ARG 31 lone 1 62 - 2 - Peak 8537 from cnoeabs.peaks (0.89, 3.84, 56.67 ppm; 4.84 A): 5 out of 7 assignments used, quality = 0.87: QD1 LEU 62 + HA ARG 65 OK 43 100 - 44 - 3.9/8532=12, 8536/3.0=8...(9) QD1 LEU 41 + HA ARG 65 OK 41 99 - 41 - 8536/3.0=6, 7985/3.0=6...(16) QD2 LEU 62 + HA ARG 65 OK 33 78 - 42 - 3.9/8532=12, 4.7/6822=8...(7) QD2 LEU 41 + HA ARG 65 OK 33 85 - 39 - 8536/3.0=5, 2.1/2158=5...(16) QD1 ILE 19 + HA ARG 65 OK 13 100 - 12 - 374/3.6=4, 8536/3.0=2 QD1 ILE 33 - HA ARG 65 poor 9 85 - 10 - 8536/3.0=1, 7728=1, 2.1/7726=1 QG1 VAL 78 - HA ARG 65 lone 7 85 - 8 - 8536/3.0=1 Peak 8544 from cnoeabs.peaks (4.01, 1.79, 33.29 ppm; 4.52 A): 5 out of 20 assignments used, quality = 0.91: HA ALA 61 + HB2 ARG 66 OK 68 100 - 68 - 8443=12, 1980/1.8=11...(16) HD3 PRO 11 + HB2 ARG 66 OK 39 92 - 42 - 28=5, 8545/1.8=4...(18) HA THR 30 + HB2 ARG 66 OK 27 87 - 31 - 7659=3, 3.6/6370=3...(13) HA ALA 61 + HB2 LYS 84 OK 24 59 - 40 - 8433/3.0=11, 8443=8...(9) HA ARG 63 + HB2 ARG 66 OK 20 96 - 21 - 8542/4.0=6, 8545/1.8=3...(7) HD3 PRO 11 - HB2 LYS 84 OK 16 49 - 33 - 28=4, 1.8/20=3, 2.3/68=3...(13) HA PHE 74 - HB2 ARG 66 OK 14 95 - 15 - 7659=2, 8545/1.8=2...(5) HA ALA 48 - HB2 ARG 66 OK 13 71 - 18 - 2.1/8999=3, 8545/1.8=2...(8) HA2 GLY 32 - HB2 ARG 66 OK 11 99 - 11 - 3.0/6380=1, 8545/1.8=1...(4) HA3 GLY 44 - HB2 ARG 66 lone 10 100 - 9 - 8518/5.0=1, 3.6/8554=1...(4) HA ILE 33 - HB2 ARG 66 lone 8 87 - 9 - 8542/4.0=1 HA THR 30 - HB2 LYS 84 poor 8 45 - 17 - 3.6/6371=1, 8545/1.8=1...(4) HA ALA 79 - HB2 ARG 66 lone 8 87 - 9 - 2.1/8869=1 HA ARG 63 - HB2 LYS 84 lone 5 53 - 10 - ~2876=1, 8545/1.8=1 HA ILE 33 - HB2 LYS 84 lone 4 45 - 9 - 7718/4.8=1, 7718/4.8=1 HA PHE 74 - HB2 LYS 84 lone 3 52 - 6 - HA ALA 48 - HB2 LYS 84 lone 3 35 - 10 - ~8108=2, 3.6/6616=1 HA3 GLY 44 - HB2 LYS 84 lone 3 58 - 4 - 4.9/8070=1 HA2 GLY 32 - HB2 LYS 84 lone 2 56 - 4 - HA ALA 79 - HB2 LYS 84 lone 2 45 - 5 - Peak 8545 from cnoeabs.peaks (4.03, 1.87, 33.29 ppm; 4.48 A): 9 out of 20 assignments used, quality = 0.95: HA ALA 61 + HB3 ARG 66 OK 64 95 - 69 - 1980=11, 8443/1.8=11...(18) HD3 PRO 11 + HB3 ARG 66 OK 37 100 - 37 - 8544/1.8=5, 8542/4.0=4...(18) HA ALA 61 + HB3 LYS 84 OK 26 60 - 43 - 8433/3.0=10, 8443/1.8=7...(11) HA ARG 63 + HB3 ARG 66 OK 24 100 - 25 - 8542/4.0=6, 3.6/6872=5...(9) HA THR 30 + HB3 ARG 66 OK 23 99 - 24 - 8544/1.8=3, 8518/5.0=3...(8) HD3 PRO 11 + HB3 LYS 84 OK 20 68 - 29 - 28/1.8=3, ~20=3, ~68=2...(14) HA ALA 48 + HB3 ARG 66 OK 16 93 - 17 - 2.1/8998=3, ~8999=2...(7) HA PHE 74 + HB3 ARG 66 OK 13 100 - 13 - 3.0/8556=2, 8544/1.8=2...(4) HA THR 30 + HB3 LYS 84 OK 10 66 - 15 - 910/4.0=1, 3.0/6355=1 HA2 GLY 32 - HB3 ARG 66 lone 10 100 - 10 - 8544/1.8=1 HA ARG 63 - HB3 LYS 84 poor 9 69 - 13 - 3.6/6872=3, ~2865=1 HA ALA 79 - HB3 ARG 66 lone 8 99 - 8 - HA ILE 33 - HB3 ARG 66 lone 7 99 - 7 - 8542/4.0=1 HA3 GLY 44 - HB3 ARG 66 lone 6 90 - 7 - 8518/5.0=1, 8544/1.8=1 HA ILE 33 - HB3 LYS 84 lone 6 66 - 9 - 7718/4.8=2, 7718/4.8=2 HA ALA 48 - HB3 LYS 84 lone 6 59 - 10 - ~8108=2, 8866/1.8=1 HA PHE 74 - HB3 LYS 84 lone 5 68 - 7 - HA ALA 79 - HB3 LYS 84 lone 3 66 - 5 - HA2 GLY 32 - HB3 LYS 84 lone 3 68 - 4 - HA3 GLY 44 - HB3 LYS 84 lone 1 56 - 2 - Peak 8547 from cnoeabs.peaks (4.01, 1.63, 30.46 ppm; 5.05 A): 2 out of 18 assignments used, quality = 0.95: HA ALA 61 + HG2 ARG 66 OK 79 99 - 80 - 9028/3.0=15, 8443/3.0=11...(23) HA ALA 61 + HG3 ARG 66 OK 79 99 - 80 - 9028/3.0=15, 8443/3.0=11...(23) HD3 PRO 11 - HG2 ARG 66 OK 31 76 - 41 - 8544/3.0=5, 8542/4.9=4...(22) HD3 PRO 11 - HG3 ARG 66 OK 31 76 - 41 - 8544/3.0=5, 8542/4.9=4...(22) HA THR 30 - HG2 ARG 66 OK 29 68 - 42 - ~8655=6, 8518/3.9=5...(17) HA THR 30 - HG3 ARG 66 OK 29 68 - 42 - ~8655=6, 8518/3.9=5...(17) HA ARG 63 - HG2 ARG 66 OK 24 83 - 29 - 8542/4.9=6, 8518/3.9=4...(10) HA ARG 63 - HG3 ARG 66 OK 24 83 - 29 - 8542/4.9=6, 8518/3.9=4...(10) HA PHE 74 - HG2 ARG 66 OK 14 81 - 17 - 8544/3.0=2, 3.0/8557=2...(7) HA PHE 74 - HG3 ARG 66 OK 13 80 - 17 - 8544/3.0=2, 3.0/8557=2...(7) HA2 GLY 32 - HG2 ARG 66 OK 12 90 - 13 - 3.0/6383=2, 8544/3.0=1...(5) HA2 GLY 32 - HG3 ARG 66 OK 12 90 - 13 - 3.0/6383=2, 8544/3.0=1...(5) HA3 GLY 44 - HG2 ARG 66 lone 9 100 - 9 - 1539/3.9=2, 8544/3.0=1 HA3 GLY 44 - HG3 ARG 66 lone 9 100 - 9 - 1539/3.9=2, 8544/3.0=1 HA ALA 79 - HG2 ARG 66 lone 6 68 - 9 - HA ALA 79 - HG3 ARG 66 lone 6 68 - 9 - HA ILE 33 - HG2 ARG 66 lone 5 68 - 8 - 8542/4.9=1, 8544/3.0=1 HA ILE 33 - HG3 ARG 66 lone 5 68 - 8 - 8542/4.9=1, 8544/3.0=1 Peak 8548 from cnoeabs.peaks (2.38, 1.63, 30.46 ppm; 4.75 A): 4 out of 10 assignments used, quality = 0.95: HB2 GLU 64 + HG2 ARG 66 OK 74 93 - 79 - 8522/3.9=25, 1.8/8505=15...(21) HB2 GLU 64 + HG3 ARG 66 OK 74 93 - 79 - 8522/3.9=25, 1.8/8505=15...(21) HG3 GLU 72 + HG3 ARG 66 OK 14 100 - 14 - 8522/3.9=3, 2431/3.0=2 HG3 GLU 72 + HG2 ARG 66 OK 14 100 - 14 - 8522/3.9=3, 2431/3.0=2 HG2 GLN 83 - HG2 ARG 66 lone 8 100 - 8 - 5.0/8557=3, 8522/3.9=2 HG2 GLN 83 - HG3 ARG 66 lone 8 100 - 8 - 5.0/8557=3, 8522/3.9=2 HG3 GLN 83 - HG2 ARG 66 lone 8 100 - 8 - 5.0/8557=3, 8522/3.9=2 HG3 GLN 83 - HG3 ARG 66 lone 8 100 - 8 - 5.0/8557=3, 8522/3.9=2 HB3 GLN 71 - HG2 ARG 66 lone 4 63 - 7 - HB3 GLN 71 - HG3 ARG 66 lone 4 63 - 7 - Peak 8549 from cnoeabs.peaks (2.52, 1.63, 30.46 ppm; 5.46 A): 3 out of 10 assignments used, quality = 0.94: HG3 GLU 64 + HG2 ARG 66 OK 72 100 - 72 - 8521/3.9=18, 3.0/8505=15...(15) HG3 GLU 64 + HG3 ARG 66 OK 72 100 - 72 - 8521/3.9=18, 3.0/8505=15...(15) HG3 MET 76 + HG2 ARG 66 OK 28 89 - 31 - 8521/3.9=5, 3.0/2534=2...(12) HG3 MET 76 - HG3 ARG 66 OK 28 88 - 31 - 8521/3.9=5, 3.0/2534=2...(12) HG2 MET 27 - HG2 ARG 66 OK 14 83 - 16 - 8521/3.9=5, ~7560=3...(4) HG2 MET 27 - HG3 ARG 66 OK 14 83 - 16 - 8521/3.9=5, ~7560=3...(4) HG3 MET 27 - HG2 ARG 66 OK 13 78 - 16 - 8521/3.9=4, ~7560=3...(4) HG3 MET 27 - HG3 ARG 66 OK 13 78 - 16 - 8521/3.9=4, ~7560=3...(4) HG2 MET 59 - HG2 ARG 66 lone 7 92 - 8 - 8521/3.9=2, 3.7/8386=1 HG2 MET 59 - HG3 ARG 66 lone 7 92 - 8 - 8521/3.9=2, 3.7/8386=1 Peak 8550 from cnoeabs.peaks (1.40, 1.63, 30.46 ppm; 4.52 A): 3 out of 14 assignments used, quality = 0.93: QB ALA 61 + HG2 ARG 66 OK 71 99 - 72 - 9029/4.8=9, ~9028=9...(21) QB ALA 61 + HG3 ARG 66 OK 71 99 - 72 - 9029/4.8=9, ~9028=9...(21) HG3 LYS 26 + HG2 ARG 66 OK 22 99 - 22 - 8999/3.0=3, 8998/3.0=3...(7) HG2 LYS 26 - HG2 ARG 66 OK 22 99 - 22 - 8999/3.0=3, 8998/3.0=3...(7) HG3 LYS 26 - HG3 ARG 66 OK 22 99 - 22 - 8999/3.0=3, 8998/3.0=3...(7) HG2 LYS 26 - HG3 ARG 66 OK 22 99 - 22 - 8999/3.0=3, 8998/3.0=3...(7) HB3 LEU 20 - HG2 ARG 66 OK 19 60 - 31 - ~385=3, ~384=3...(13) HB3 LEU 20 - HG3 ARG 66 OK 19 60 - 31 - ~385=3, ~384=3...(13) QB ALA 48 - HG2 ARG 66 OK 18 83 - 21 - 8999/3.0=2, 8998/3.0=2...(10) QB ALA 48 - HG3 ARG 66 OK 17 83 - 21 - 8999/3.0=2, 8998/3.0=2...(10) HG2 LYS 80 - HG2 ARG 66 OK 16 100 - 16 - 8540/4.9=3, 8999/3.0=2...(5) HG2 LYS 80 - HG3 ARG 66 OK 16 100 - 16 - 8540/4.9=3, 8999/3.0=2...(5) HG LEU 35 - HG2 ARG 66 OK 14 85 - 16 - 8561/4.8=6, ~7786=2...(6) HG LEU 35 - HG3 ARG 66 OK 14 85 - 16 - 8561/4.8=6, ~7786=2...(6) Peak 8551 from cnoeabs.peaks (1.25, 3.34, 42.96 ppm; 4.98 A): 3 out of 5 assignments used, quality = 0.75: HG2 LYS 21 + HD3 ARG 66 OK 46 100 - 46 - 8552/1.8=8, 8528/2.9=7...(19) QG2 THR 70 + HD3 ARG 66 OK 38 97 - 39 - 8655=18, 8649/2.9=13...(6) QG2 THR 30 + HD3 ARG 66 OK 26 60 - 43 - 8655=16, 8649/2.9=12...(11) HG2 LYS 37 - HD3 ARG 66 lone 6 68 - 8 - 8528/2.9=2, 8552/1.8=1 QG2 VAL 78 - HD3 ARG 66 lone 2 63 - 3 - 8528/2.9=1 Peak 8552 from cnoeabs.peaks (1.25, 3.19, 42.96 ppm; 4.85 A): 7 out of 20 assignments used, quality = 0.92: HG2 LYS 21 + HD2 ARG 66 OK 47 100 - 47 - 8551/1.8=15, 8528/2.9=7...(21) QG2 THR 70 + HD2 ARG 66 OK 36 99 - 36 - 8655/1.8=15, 8649/2.9=12...(6) HG2 LYS 21 + HD3 ARG 31 OK 28 77 - 37 - 469/3.5=5, 469/3.5=5...(18) HG2 LYS 21 + HD2 ARG 31 OK 28 76 - 37 - 469/3.5=5, 469/3.5=5...(18) QG2 THR 30 + HD2 ARG 66 OK 28 68 - 41 - 8655/1.8=13, 8649/2.9=12...(11) QG2 THR 30 + HD3 ARG 31 OK 20 46 - 44 - 6368/6.0=10, 8656=8...(14) QG2 THR 30 + HD2 ARG 31 OK 20 45 - 44 - 6368/6.0=10, 8656/1.8=8...(14) QG2 THR 70 - HD3 ARG 31 poor 10 75 - 13 - 8656=3, 8656/1.8=2...(4) QG2 THR 70 - HD2 ARG 31 poor 9 74 - 13 - 8656/1.8=3, 8656=2...(4) HG2 LYS 37 - HD2 ARG 66 lone 6 76 - 8 - 8551/1.8=2, 8528/2.9=2 QG2 THR 30 - HD3 ARG 65 lone 4 61 - 7 - 7664/3.4=1, 4.3/6375=1, 8656=1 QG2 THR 70 - HD3 ARG 65 lone 4 94 - 4 - HG2 LYS 21 - HD3 ARG 65 lone 3 95 - 3 - QG2 VAL 78 - HD2 ARG 66 lone 2 71 - 3 - 8528/2.9=1 HG2 LYS 37 - HD3 ARG 31 lone 2 52 - 4 - HG2 LYS 37 - HD2 ARG 31 lone 2 51 - 4 - QG2 VAL 78 - HD3 ARG 65 lone 2 64 - 3 - QG2 VAL 78 - HD3 ARG 31 lone 2 48 - 3 - 6368/6.0=1 QG2 VAL 78 - HD2 ARG 31 lone 1 47 - 3 - 6368/6.0=1 HG2 LYS 37 - HD3 ARG 65 lone 1 69 - 2 - Peak 8553 from cnoeabs.peaks (7.50, 1.79, 33.29 ppm; 4.60 A): 4 out of 8 assignments used, quality = 0.88: H HIS 68 + HB2 ARG 66 OK 69 99 - 70 - 6923/4.6=21, 8594=21...(8) H GLN 83 + HB2 ARG 66 OK 42 100 - 42 - 8556/1.8=10, 7172/3.0=10...(8) H GLN 83 + HB2 LYS 84 OK 22 59 - 37 - 7203/4.0=21, 8556/1.8=6...(5) H HIS 68 + HB2 LYS 84 OK 12 58 - 22 - 7203/4.0=5, 8594=4...(6) H LEU 41 - HB2 ARG 66 poor 8 76 - 10 - 6921/4.6=4, 8556/1.8=2...(4) H PHE 74 - HB2 ARG 66 poor 8 60 - 13 - 8556/1.8=3, 6921/4.6=2...(6) H LEU 41 - HB2 LYS 84 lone 4 38 - 10 - 7203/4.0=3, 7965/2.9=1...(4) H PHE 74 - HB2 LYS 84 lone 2 29 - 5 - Peak 8554 from cnoeabs.peaks (7.38, 1.79, 33.29 ppm; 5.38 A): 1 out of 6 assignments used, quality = 1.00: HE ARG 66 + HB2 ARG 66 OK 100 100 - 100 - 5.0=100 HE ARG 66 - HB2 LYS 84 OK 29 59 - 50 - 8525=6, 2.9/2218=6...(16) H GLY 58 - HB2 ARG 66 OK 20 83 - 24 - 8514/4.0=7, 8559/3.7=4...(6) H ALA 45 - HB2 ARG 66 poor 9 81 - 11 - 2.9/8070=2, 8559/3.7=1...(6) H GLY 58 - HB2 LYS 84 lone 4 42 - 8 - 6759/4.6=2 H ALA 45 - HB2 LYS 84 lone 3 41 - 8 - 2.9/8070=3, 4.6/8084=2 Peak 8555 from cnoeabs.peaks (7.36, 4.58, 55.02 ppm; 4.61 A): 3 out of 3 assignments used, quality = 0.70: HE ARG 66 + HA ARG 66 OK 49 68 - 72 - 6.2=41, 8514/3.0=14...(13) H GLU 64 + HA ARG 66 OK 30 87 - 35 - 8508/3.0=19, 4.0/2205=6...(7) H GLY 58 + HA ARG 66 OK 16 99 - 16 - 8514/3.0=7, ~6893=2...(5) Peak 8556 from cnoeabs.peaks (7.50, 1.87, 33.29 ppm; 4.35 A): 5 out of 8 assignments used, quality = 0.86: H HIS 68 + HB3 ARG 66 OK 62 100 - 62 - 6923/4.6=19, 8594/1.8=18...(6) H GLN 83 + HB3 ARG 66 OK 39 99 - 39 - 7172/3.0=9, 8553/1.8=9...(8) H GLN 83 + HB3 LYS 84 OK 22 66 - 34 - 7203/4.0=19, 8553/1.8=5...(5) H HIS 68 + HB3 LYS 84 OK 14 69 - 20 - 7203/4.0=4, 4.6/6912=4...(5) H PHE 74 + HB3 ARG 66 OK 10 78 - 13 - 6921/4.6=2, 8553/1.8=2...(6) H LEU 41 - HB3 ARG 66 lone 9 90 - 10 - 6921/4.6=3, 8553/1.8=2...(4) H LEU 41 - HB3 LYS 84 lone 5 56 - 9 - 7203/4.0=3, 7965/2.9=2 H PHE 74 - HB3 LYS 84 lone 2 46 - 5 - Peak 8557 from cnoeabs.peaks (7.49, 1.63, 30.46 ppm; 5.52 A): 3 out of 8 assignments used, quality = 0.96: H HIS 68 + HG2 ARG 66 OK 73 98 - 75 - 6923/4.8=27, 8594/3.0=20...(7) H HIS 68 + HG3 ARG 66 OK 73 98 - 75 - 6923/4.8=27, 8594/3.0=20...(7) H GLN 83 + HG2 ARG 66 OK 41 92 - 45 - 8556/3.0=10, 6921/4.8=10...(9) H GLN 83 - HG3 ARG 66 OK 41 92 - 45 - 8556/3.0=10, 6921/4.8=10...(9) H PHE 74 - HG3 ARG 66 OK 17 93 - 18 - 8556/3.0=3, 6921/4.8=3...(7) H PHE 74 - HG2 ARG 66 OK 17 93 - 18 - 8556/3.0=3, 6921/4.8=3...(7) H LEU 41 - HG2 ARG 66 OK 16 99 - 16 - 6921/4.8=4, 8556/3.0=2...(4) H LEU 41 - HG3 ARG 66 OK 16 99 - 16 - 6921/4.8=4, 8556/3.0=2...(4) Peak 8558 from cnoeabs.peaks (7.38, 1.63, 30.46 ppm; 4.51 A): 2 out of 6 assignments used, quality = 1.00: HE ARG 66 + HG2 ARG 66 OK 100 100 - 100 - 3.9=100 HE ARG 66 + HG3 ARG 66 OK 100 100 - 100 - 3.9=100 H GLY 58 - HG2 ARG 66 OK 15 83 - 18 - 8514/4.9=4, 8559/3.0=4...(5) H GLY 58 - HG3 ARG 66 OK 15 83 - 18 - 8514/4.9=4, 8559/3.0=4...(5) H ALA 45 - HG2 ARG 66 lone 6 81 - 7 - 8554/3.0=1, 8559/3.0=1 H ALA 45 - HG3 ARG 66 lone 6 80 - 7 - 8554/3.0=1, 8559/3.0=1 Peak 8559 from cnoeabs.peaks (7.38, 3.34, 42.96 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: HE ARG 66 + HD3 ARG 66 OK 100 100 - 100 - 2.9=100 H GLY 58 - HD3 ARG 66 OK 12 83 - 14 - 8517/1.8=2, 8514/5.9=2...(5) H ALA 45 - HD3 ARG 66 lone 4 81 - 4 - Peak 8560 from cnoeabs.peaks (8.23, 3.19, 42.96 ppm; 6.50 A): 4 out of 16 assignments used, quality = 0.97: H VAL 67 + HD2 ARG 66 OK 76 90 - 84 - 6907/5.9=31, 6910/5.5=27...(7) H ARG 66 + HD2 ARG 66 OK 60 60 - 100 - 5.9=100 H ARG 36 + HD3 ARG 65 OK 43 75 - 58 - ~1122=8, ~1120=6...(17) H ARG 36 + HD2 ARG 66 OK 38 83 - 46 - 2264/1.8=11, 2219/3.7=8...(8) H ARG 66 - HD3 ARG 65 OK 33 54 - 62 - 6893/5.2=20, 6892/6.2=17...(13) H ARG 66 - HD3 ARG 31 OK 26 40 - 66 - 4.0/2226=8, 4.0/2217=8...(21) H ARG 66 - HD2 ARG 31 OK 26 39 - 66 - 4.0/2226=8, 4.0/2217=8...(21) H VAL 67 - HD3 ARG 31 OK 24 65 - 38 - 4.6/2226=8, 4.6/2217=7...(9) H VAL 67 - HD2 ARG 31 OK 24 64 - 38 - 4.6/2226=8, 4.6/2217=7...(9) H LEU 20 - HD2 ARG 66 OK 21 76 - 27 - ~385=7, ~384=7...(7) H VAL 67 - HD3 ARG 65 OK 19 83 - 22 - 4.6/6905=7, 4.6/2226=2...(7) H LEU 20 - HD3 ARG 65 poor 9 69 - 13 - 6890/6.2=3, 2156/3.4=2...(4) H ARG 36 - HD2 ARG 31 poor 8 57 - 13 - H ARG 36 - HD3 ARG 31 poor 7 58 - 12 - ~1122=1 H LEU 20 - HD3 ARG 31 lone 4 52 - 7 - H LEU 20 - HD2 ARG 31 lone 4 51 - 7 - Peak 8562 from cnoeabs.peaks (1.40, 3.89, 62.97 ppm; 5.41 A): 5 out of 6 assignments used, quality = 0.85: HG LEU 35 + HA VAL 67 OK 65 89 - 73 - 2.1/2268=13, 8561/3.0=11...(15) QB ALA 61 + HA VAL 67 OK 33 98 - 34 - 9029/3.0=17, 8422/3.6=11...(4) HG2 LYS 80 + HA VAL 67 OK 15 100 - 15 - 8596/3.6=7, 8561/3.0=4 HG3 LYS 26 + HA VAL 67 OK 13 100 - 13 - 8561/3.0=4, 8596/3.6=3, ~8561=3 HG2 LYS 26 + HA VAL 67 OK 13 100 - 13 - 8561/3.0=4, 8596/3.6=3, ~8561=3 QB ALA 48 - HA VAL 67 poor 9 78 - 11 - 8596/3.6=3, 9029/3.0=3 Peak 8564 from cnoeabs.peaks (2.75, 0.59, 20.57 ppm; 4.59 A): 2 out of 3 assignments used, quality = 0.95: HB3 ASN 28 + QG1 VAL 67 OK 91 100 - 91 - 7589=29, 3.5/7596=25...(14) HB2 PHE 74 + QG1 VAL 67 OK 40 99 - 40 - 8753=10, 3.8/8747=6...(10) HE3 LYS 21 - QG1 VAL 67 OK 30 99 - 30 - 7474=5, 3.6/7463=5...(10) Peak 8565 from cnoeabs.peaks (1.50, 1.89, 31.60 ppm; 3.66 A): 2 out of 3 assignments used, quality = 0.89: HG13 ILE 33 + HB3 PRO 11 OK 68 99 - 69 - 1.8/8566=13, 8959/2.3=12...(26) QB ALA 15 + HB3 PRO 11 OK 64 99 - 65 - 8963/2.3=28, 7274/1.8=24...(5) HG LEU 17 - HB3 PRO 11 lone 9 98 - 9 - 7251/4.3=2, 8959/2.3=2 Peak 8566 from cnoeabs.peaks (1.12, 1.89, 31.60 ppm; 4.63 A): 4 out of 4 assignments used, quality = 0.90: HG12 ILE 33 + HB3 PRO 11 OK 79 100 - 79 - 1.8/8565=23, ~8959=12...(30) HG13 ILE 19 + HB3 PRO 11 OK 24 97 - 25 - ~7404=3, 1032/8565=3...(9) HG3 ARG 16 + HB3 PRO 11 OK 24 93 - 25 - 5.0/7290=3, 3.0/50=2...(9) QG1 VAL 53 + HB3 PRO 11 OK 15 73 - 20 - 8238/1.8=2, 8240/3.0=2...(6) Peak 8569 from cnoeabs.peaks (4.58, 1.90, 32.10 ppm; 4.64 A): 3 out of 3 assignments used, quality = 0.90: HA ARG 66 + HB VAL 67 OK 63 100 - 63 - 2210/4.0=29, 8571/2.1=18...(6) HA MET 82 + HB VAL 67 OK 47 100 - 47 - 8571/2.1=11, 8570/2.1=9...(10) HA ASN 12 + HB VAL 67 OK 47 100 - 47 - 8571/2.1=11, 8570/2.1=10...(9) Peak 8570 from cnoeabs.peaks (4.58, 0.59, 20.57 ppm; 5.10 A): 3 out of 3 assignments used, quality = 0.93: HA ARG 66 + QG1 VAL 67 OK 69 100 - 70 - 2210/4.0=33, 8571/2.1=20...(6) HA ASN 12 + QG1 VAL 67 OK 54 100 - 53 - 8571/2.1=13, 8569/2.1=13...(9) HA MET 82 + QG1 VAL 67 OK 50 100 - 50 - 8569/2.1=13, 8571/2.1=13...(9) Peak 8571 from cnoeabs.peaks (4.58, 0.80, 20.29 ppm; 4.36 A): 3 out of 3 assignments used, quality = 0.87: HA ARG 66 + QG2 VAL 67 OK 64 100 - 64 - 3.6/6920=38, 8569/2.1=13...(5) HA ASN 12 + QG2 VAL 67 OK 41 100 - 41 - 8569/2.1=10, 8570/2.1=9...(9) HA MET 82 + QG2 VAL 67 OK 40 100 - 40 - 8569/2.1=10, 8570/2.1=8...(8) Peak 8572 from cnoeabs.peaks (2.88, 0.80, 20.29 ppm; 6.01 A): 2 out of 8 assignments used, quality = 0.99: HB3 HIS 68 + QG2 VAL 67 OK 92 99 - 92 - 4.0/6927=46, 3.0/8579=35...(11) HB2 HIS 68 + QG2 VAL 67 OK 92 99 - 92 - 4.0/6927=46, 3.0/8579=35...(11) HB3 ASP 73 - QG2 VAL 67 OK 36 97 - 37 - 4.0/9039=18, 2452/4.3=7...(6) HG3 MET 42 - QG2 VAL 67 OK 17 85 - 20 - 8573/2.1=3, 8028=2...(9) HE2 LYS 21 - QG2 VAL 67 OK 15 60 - 25 - ~8564=8, ~7474=7...(5) HE2 LYS 80 - QG2 VAL 67 lone 7 78 - 9 - 6929/4.3=2, 8573/2.1=1 HE3 LYS 37 - QG2 VAL 67 lone 6 83 - 7 - 8573/2.1=2 HB2 CYS 54 - QG2 VAL 67 lone 3 65 - 5 - Peak 8573 from cnoeabs.peaks (2.88, 0.59, 20.57 ppm; 6.03 A): 2 out of 6 assignments used, quality = 0.98: HB3 HIS 68 + QG1 VAL 67 OK 88 97 - 90 - 3.0/8577=44, ~8578=31...(11) HB2 HIS 68 + QG1 VAL 67 OK 87 97 - 90 - 3.0/8577=44, ~8578=31...(11) HB3 ASP 73 - QG1 VAL 67 OK 26 93 - 28 - 4.4/8747=9, 2452/4.3=7...(5) HG3 MET 42 - QG1 VAL 67 OK 18 92 - 20 - 8028/2.1=3, 3.3/2279=2...(8) HE3 LYS 37 - QG1 VAL 67 OK 12 73 - 16 - 7.3/7830=4, 6.5/7334=2...(4) HE2 LYS 80 - QG1 VAL 67 lone 6 68 - 9 - 6929/4.3=2, 1.8/7471=1 Peak 8574 from cnoeabs.peaks (3.02, 0.59, 20.57 ppm; 4.48 A): 3 out of 3 assignments used, quality = 0.95: HB2 ASN 28 + QG1 VAL 67 OK 88 100 - 88 - 3.5/7596=24, 1.8/7589=23...(16) HB3 ASN 12 + QG1 VAL 67 OK 38 99 - 38 - 3.0/8570=8, 7588=6...(10) HB2 TYR 60 + QG1 VAL 67 OK 30 99 - 30 - 4.0/9037=21, 7588=3...(6) Peak 8577 from cnoeabs.peaks (5.07, 0.59, 20.57 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.92: HA HIS 68 + QG1 VAL 67 OK 92 100 - 92 - 8578/2.1=33, ~6927=28...(16) Peak 8578 from cnoeabs.peaks (5.08, 1.90, 32.10 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.93: HA HIS 68 + HB VAL 67 OK 93 100 - 93 - 8577/2.1=43, ~6927=32...(14) Peak 8579 from cnoeabs.peaks (5.07, 0.80, 20.29 ppm; 6.18 A): 1 out of 1 assignment used, quality = 0.95: HA HIS 68 + QG2 VAL 67 OK 95 97 - 97 - 3.0/6927=50, 8577/2.1=48...(13) Peak 8584 from cnoeabs.peaks (4.76, 2.89, 31.45 ppm; 4.83 A): 6 out of 8 assignments used, quality = 0.75: HB THR 70 + HB2 HIS 68 OK 29 100 - 29 - 9001/4.6=10, 2.1/8593=5...(6) HB THR 70 + HB3 HIS 68 OK 29 100 - 29 - 9001/4.6=10, 2.1/8593=5...(6) HA LEU 29 + HB2 HIS 68 OK 22 94 - 23 - 9001/4.6=11, 3.6/7669=9, ~8600=1 HA LEU 29 + HB3 HIS 68 OK 22 95 - 23 - 9001/4.6=11, 3.6/7669=9, ~8600=1 HA SER 24 + HB2 HIS 68 OK 11 73 - 14 - 9001/4.6=7, 3.0/8590=2, ~8590=1 HA SER 24 + HB3 HIS 68 OK 11 73 - 14 - 9001/4.6=7, 3.0/8590=2, ~8590=1 HA HIS 4 - HB3 HIS 68 lone 3 93 - 3 - HA HIS 4 - HB2 HIS 68 lone 3 93 - 3 - Peak 8585 from cnoeabs.peaks (4.12, 2.89, 31.45 ppm; 4.88 A): 4 out of 14 assignments used, quality = 0.92: HB THR 30 + HB2 HIS 68 OK 61 100 - 61 - 7673/3.9=14, 7667=13...(10) HB THR 30 + HB3 HIS 68 OK 61 100 - 61 - 7673/3.9=14, 7667=13...(10) HA ASP 73 + HB2 HIS 68 OK 29 100 - 29 - 3.6/7023=5, 2438=4...(10) HA ASP 73 + HB3 HIS 68 OK 29 100 - 29 - 3.6/7023=5, 2438=4...(10) HA TYR 60 - HB2 HIS 68 OK 16 78 - 21 - 3.0/8408=4, ~8598=3...(7) HA TYR 60 - HB3 HIS 68 OK 16 78 - 21 - 3.0/8408=4, ~8598=3...(7) HA LYS 80 - HB3 HIS 68 OK 16 60 - 26 - ~8632=5, 8882/4.0=3...(13) HA LYS 80 - HB2 HIS 68 OK 16 60 - 26 - ~8632=5, 8882/4.0=3...(13) HA LEU 62 - HB3 HIS 68 poor 9 83 - 11 - 4.9/8436=3, 2438=1...(5) HA LEU 62 - HB2 HIS 68 poor 9 83 - 11 - 4.9/8436=3, 2438=1...(5) HA ARG 31 - HB2 HIS 68 lone 4 100 - 4 - HA ARG 31 - HB3 HIS 68 lone 4 100 - 4 - HA3 GLY 47 - HB3 HIS 68 lone 2 60 - 3 - HA3 GLY 47 - HB2 HIS 68 lone 2 60 - 3 - Peak 8586 from cnoeabs.peaks (4.03, 2.89, 31.45 ppm; 4.74 A): 4 out of 22 assignments used, quality = 0.95: HA THR 30 + HB2 HIS 68 OK 62 100 - 62 - 7674/3.9=11, 3.0/7667=10...(13) HA THR 30 + HB3 HIS 68 OK 62 100 - 62 - 7674/3.9=11, 3.0/7667=10...(13) HA PHE 74 + HB2 HIS 68 OK 39 99 - 39 - 3.0/7023=5, 8582/4.0=5...(13) HA PHE 74 + HB3 HIS 68 OK 39 99 - 39 - 3.0/7023=5, 8582/4.0=5...(13) HA ALA 61 - HB2 HIS 68 OK 15 81 - 19 - 2.1/8436=4, ~8436=3...(5) HA ALA 61 - HB3 HIS 68 OK 15 81 - 19 - 2.1/8436=4, ~8436=3...(5) HD3 PRO 11 - HB3 HIS 68 OK 12 100 - 12 - ~8600=3, 8582/4.0=2, 3.0/8592=1 HD3 PRO 11 - HB2 HIS 68 OK 12 100 - 12 - ~8600=3, 8582/4.0=2, 3.0/8592=1 HA ILE 33 - HB3 HIS 68 OK 11 100 - 11 - 8582/4.0=1, 8589/3.9=1 HA ILE 33 - HB2 HIS 68 OK 11 100 - 11 - 8582/4.0=1, 8589/3.9=1 HA ALA 48 - HB3 HIS 68 lone 8 99 - 8 - 8874/4.0=3 HA ALA 48 - HB2 HIS 68 lone 8 99 - 8 - 8874/4.0=3 HA ALA 79 - HB3 HIS 68 lone 7 100 - 7 - 8874/4.0=2 HA ALA 79 - HB2 HIS 68 lone 7 100 - 7 - 8874/4.0=2 HB3 SER 24 - HB2 HIS 68 lone 5 63 - 8 - 3.0/8584=3, ~8584=2, 4.1/8590=1 HB3 SER 24 - HB3 HIS 68 lone 5 63 - 8 - 3.0/8584=3, ~8584=2, 4.1/8590=1 HA ARG 63 - HB2 HIS 68 lone 5 99 - 5 - HA ARG 63 - HB3 HIS 68 lone 5 99 - 5 - HA2 GLY 32 - HB3 HIS 68 lone 4 97 - 4 - HA2 GLY 32 - HB2 HIS 68 lone 4 97 - 4 - HA3 GLY 44 - HB3 HIS 68 lone 3 73 - 4 - 4.9/8065=1 HA3 GLY 44 - HB2 HIS 68 lone 3 73 - 4 - 4.9/8065=1 Peak 8589 from cnoeabs.peaks (4.02, 6.81, 119.75 ppm; 6.50 A): 5 out of 10 assignments used, quality = 0.78: HA THR 30 + HD2 HIS 68 OK 58 93 - 63 - 3.0/7673=25, 3.2/8604=24...(6) HA PHE 74 + HD2 HIS 68 OK 25 98 - 26 - 7674=7, 8582/6.0=6...(4) HA ILE 33 + HD2 HIS 68 OK 12 93 - 13 - 7734/7671=2, 916/7673=2...(5) HA ALA 61 + HD2 HIS 68 OK 11 99 - 11 - 8582/6.0=4, 8586/3.9=2 HD3 PRO 11 + HD2 HIS 68 OK 10 97 - 10 - 8582/6.0=3, 8586/3.9=1 HA ALA 79 - HD2 HIS 68 lone 8 93 - 9 - 8874/6.0=3 HA ARG 63 - HD2 HIS 68 lone 8 99 - 8 - 8582/6.0=1, 916/7673=1 HA ALA 48 - HD2 HIS 68 lone 7 81 - 9 - 8874/6.0=3 HA2 GLY 32 - HD2 HIS 68 lone 7 100 - 7 - 8582/6.0=1 HA3 GLY 44 - HD2 HIS 68 lone 5 98 - 5 - Peak 8590 from cnoeabs.peaks (8.19, 2.89, 31.45 ppm; 4.54 A): 4 out of 16 assignments used, quality = 0.81: H THR 30 + HB2 HIS 68 OK 51 99 - 52 - 7669=13, 7669/1.8=11...(9) H THR 30 + HB3 HIS 68 OK 51 99 - 52 - 7669=12, 7669/1.8=12...(9) H LYS 84 + HB2 HIS 68 OK 11 97 - 11 - 7203/4.0=5, 8633/4.6=3 H LYS 84 + HB3 HIS 68 OK 11 97 - 11 - 7203/4.0=5, 8633/4.6=3 H SER 24 - HB2 HIS 68 poor 9 83 - 11 - 8633/4.6=3, 3.0/8584=2, ~8584=2 H SER 24 - HB3 HIS 68 poor 9 83 - 11 - 8633/4.6=3, 3.0/8584=2, ~8584=2 HE22 GLN 71 - HB3 HIS 68 lone 9 97 - 9 - 8633/4.6=2, 8669/3.9=2 HE22 GLN 71 - HB2 HIS 68 lone 9 97 - 9 - 8633/4.6=2, 8669/3.9=2 H GLY 52 - HB2 HIS 68 lone 7 97 - 7 - 8633/4.6=2 H GLY 52 - HB3 HIS 68 lone 7 97 - 7 - 8633/4.6=2 H VAL 53 - HB2 HIS 68 lone 6 87 - 6 - 8633/4.6=2 H VAL 53 - HB3 HIS 68 lone 6 87 - 6 - 8633/4.6=2 H ARG 66 - HB2 HIS 68 lone 4 85 - 5 - 8633/4.6=2 H ARG 66 - HB3 HIS 68 lone 4 85 - 5 - 8633/4.6=2 H LEU 20 - HB2 HIS 68 lone 3 71 - 4 - 8633/4.6=1 H LEU 20 - HB3 HIS 68 lone 3 71 - 4 - 8633/4.6=1 Peak 8592 from cnoeabs.peaks (1.90, 2.89, 31.45 ppm; 5.24 A): 2 out of 28 assignments used, quality = 0.97: HB VAL 67 + HB3 HIS 68 OK 82 100 - 82 - 8578/3.0=34, ~8577=25...(9) HB VAL 67 + HB2 HIS 68 OK 82 100 - 82 - 8578/3.0=34, ~8577=25...(9) QE MET 42 - HB3 HIS 68 OK 29 98 - 29 - 1470/1.8=4, 1470=3...(10) QE MET 42 - HB2 HIS 68 OK 28 98 - 29 - 1470/1.8=4, 6925/4.0=3...(10) HB3 PRO 11 - HB3 HIS 68 OK 17 98 - 17 - 56/4.6=5, 6925/4.0=3...(5) HB3 PRO 11 - HB2 HIS 68 OK 17 98 - 17 - 56/4.6=5, 6925/4.0=3...(5) HB ILE 33 - HB3 HIS 68 OK 15 100 - 15 - 7714/7667=2, 6925/4.0=2...(6) HB ILE 33 - HB2 HIS 68 OK 15 100 - 15 - 7714/7667=2, 6925/4.0=2...(6) HB2 GLU 56 - HB3 HIS 68 poor 8 81 - 10 - 6925/4.0=2, ~8600=2, 8599/3.0=1 HB2 GLU 56 - HB2 HIS 68 lone 8 81 - 10 - 6925/4.0=2, ~8600=2, 8599/3.0=1 QE MET 82 - HB3 HIS 68 poor 8 76 - 10 - 6925/4.0=2, 8599/3.0=1 QE MET 82 - HB2 HIS 68 poor 8 76 - 10 - 6925/4.0=2, 8599/3.0=1 HB2 GLN 71 - HB3 HIS 68 lone 7 85 - 8 - 6925/4.0=1, 4.6/8590=1 HB2 GLN 71 - HB2 HIS 68 lone 7 85 - 8 - 6925/4.0=1, 4.6/8590=1 HB2 MET 59 - HB3 HIS 68 lone 6 100 - 6 - 6925/4.0=2 HB2 MET 59 - HB2 HIS 68 lone 6 100 - 6 - 6925/4.0=2 HB3 LYS 84 - HB3 HIS 68 lone 6 68 - 8 - 4.0/8590=2, 6925/4.0=2 HB3 LYS 84 - HB2 HIS 68 lone 6 68 - 8 - 4.0/8590=2, 6925/4.0=2 HB3 ARG 36 - HB3 HIS 68 lone 5 71 - 8 - 6925/4.0=2, 8599/3.0=1 HB3 ARG 36 - HB2 HIS 68 lone 5 71 - 8 - 6925/4.0=2, 8599/3.0=1 HB2 PRO 43 - HB3 HIS 68 lone 5 97 - 5 - 6925/4.0=1 HB2 PRO 43 - HB2 HIS 68 lone 5 97 - 5 - 6925/4.0=1 HB3 GLU 72 - HB2 HIS 68 lone 4 76 - 6 - 4.6/7013=2 HB3 GLU 72 - HB3 HIS 68 lone 4 76 - 6 - 4.6/7013=2 HB2 ARG 25 - HB3 HIS 68 lone 4 83 - 5 - HB2 ARG 25 - HB2 HIS 68 lone 4 83 - 5 - HB2 HIS 4 - HB3 HIS 68 lone 3 60 - 4 - HB2 HIS 4 - HB2 HIS 68 lone 3 60 - 4 - Peak 8593 from cnoeabs.peaks (1.27, 2.89, 31.45 ppm; 3.77 A): 8 out of 14 assignments used, quality = 0.94: QG2 THR 30 + HB2 HIS 68 OK 47 99 - 47 - 7666=9, 7671/3.9=8...(11) QG2 THR 30 + HB3 HIS 68 OK 47 99 - 47 - 7666=9, 7671/3.9=8...(11) QG2 THR 70 + HB2 HIS 68 OK 27 94 - 29 - 8629/4.6=5, 2.1/8584=5...(7) QG2 THR 70 + HB3 HIS 68 OK 27 95 - 29 - 8629/4.6=5, 2.1/8584=5...(7) QG2 VAL 78 + HB3 HIS 68 OK 26 100 - 26 - 8848=6, 8848/1.8=5...(7) QG2 VAL 78 + HB2 HIS 68 OK 26 100 - 26 - 8848/1.8=5, 8848=5...(7) HG2 LYS 37 + HB3 HIS 68 OK 12 100 - 12 - 8629/4.6=2, 1225/1.8=1...(4) HG2 LYS 37 + HB2 HIS 68 OK 12 100 - 11 - 8629/4.6=2, 1225/1.8=1...(4) HG2 LYS 21 - HB2 HIS 68 lone 6 71 - 9 - 8629/4.6=2 HG2 LYS 21 - HB3 HIS 68 lone 6 71 - 8 - 8629/4.6=2 HD3 LYS 51 - HB3 HIS 68 lone 1 65 - 2 - HD3 LYS 51 - HB2 HIS 68 lone 1 65 - 2 - HD2 LYS 51 - HB3 HIS 68 lone 1 63 - 2 - HD2 LYS 51 - HB2 HIS 68 lone 1 63 - 2 - Peak 8598 from cnoeabs.peaks (3.01, 5.08, 54.93 ppm; 3.94 A): 3 out of 5 assignments used, quality = 0.88: HB2 ASN 28 + HA HIS 68 OK 76 93 - 82 - 1.8/7598=37, 7597=30...(14) HB3 ASN 12 + HA HIS 68 OK 35 100 - 35 - 7597=12, 8628/3.6=7...(10) HB2 TYR 60 + HA HIS 68 OK 21 100 - 21 - 7597=4, 8628/3.6=3...(9) HE3 LYS 26 - HA HIS 68 lone 1 68 - 1 - HE2 LYS 26 - HA HIS 68 lone 0 57 - 1 - Peak 8599 from cnoeabs.peaks (1.91, 5.08, 54.93 ppm; 4.27 A): 6 out of 14 assignments used, quality = 0.94: HB VAL 67 + HA HIS 68 OK 77 92 - 84 - 2.1/8577=29, 8578=24...(14) HB VAL 69 + HA HIS 68 OK 49 65 - 76 - 2.1/8631=35, 4.0/6936=35...(12) HB3 LYS 80 + HA HIS 68 OK 16 60 - 27 - 8632=6, 2316/3.6=4...(7) QE MET 42 + HA HIS 68 OK 15 99 - 15 - 1470/3.0=3, 1470/3.0=3...(4) HB VAL 81 + HA HIS 68 OK 13 87 - 15 - 2.1/8602=3, ~8601=3...(6) HB3 PRO 11 + HA HIS 68 OK 12 73 - 16 - 4.3/2295=5, 6925/3.0=3...(5) HB2 GLU 56 - HA HIS 68 poor 10 99 - 10 - 1.8/8600=2, 6925/3.0=2, ~6924=1 QE MET 82 - HA HIS 68 lone 9 99 - 10 - ~2790=3, 6925/3.0=2 HB ILE 33 - HA HIS 68 lone 8 95 - 9 - 6925/3.0=2, 7594/7600=1 HB3 ARG 36 - HA HIS 68 lone 8 97 - 8 - 6925/3.0=2, ~8594=2, 6942/3.6=1 HB2 MET 59 - HA HIS 68 lone 5 95 - 6 - 6925/3.0=2 HB2 ARG 25 - HA HIS 68 lone 4 100 - 4 - HB2 PRO 43 - HA HIS 68 lone 4 100 - 4 - QE MET 59 - HA HIS 68 lone 2 81 - 2 - Peak 8600 from cnoeabs.peaks (1.87, 5.08, 54.93 ppm; 4.50 A): 2 out of 10 assignments used, quality = 0.47: HB3 ARG 66 + HA HIS 68 OK 40 100 - 41 - 8556/3.0=13, ~8594=11...(6) HB3 PRO 11 + HA HIS 68 OK 11 73 - 15 - 4.3/2295=5, 56/3.6=3...(5) HB3 LYS 84 - HA HIS 68 lone 8 99 - 8 - 8556/3.0=3, ~8594=2, ~8553=2 HB3 GLU 56 - HA HIS 68 lone 5 63 - 8 - 1.8/8599=2, ~6924=2, ~6925=1 HB2 LEU 29 - HA HIS 68 lone 4 87 - 5 - ~8584=3 HB2 GLN 71 - HA HIS 68 lone 4 93 - 5 - ~2358=2 HG LEU 29 - HA HIS 68 lone 2 83 - 3 - HB2 HIS 4 - HA HIS 68 lone 2 100 - 2 - HB3 GLU 72 - HA HIS 68 lone 2 97 - 2 - HB3 GLU 64 - HA HIS 68 lone 1 97 - 1 - Peak 8602 from cnoeabs.peaks (0.97, 5.08, 54.93 ppm; 4.03 A): 2 out of 6 assignments used, quality = 0.93: QG2 VAL 69 + HA HIS 68 OK 77 99 - 78 - 8631=40, 4.0/6936=31...(16) QG1 VAL 69 + HA HIS 68 OK 71 96 - 74 - 2.1/8631=32, 4.0/6936=31...(15) QG1 VAL 81 - HA HIS 68 OK 17 100 - 17 - 6944/3.6=4, 8601/3.0=3...(7) HG13 ILE 38 - HA HIS 68 OK 14 73 - 20 - ~6926=3, ~7869=3...(8) QG2 VAL 81 - HA HIS 68 poor 9 65 - 14 - 6944/3.6=3, ~8601=2...(5) QG1 VAL 50 - HA HIS 68 lone 3 68 - 4 - Peak 8603 from cnoeabs.peaks (0.97, 2.89, 31.45 ppm; 5.30 A): 4 out of 14 assignments used, quality = 1.00: QG2 VAL 69 + HB3 HIS 68 OK 87 100 - 88 - 8631/3.0=42, 2322/4.6=26...(18) QG2 VAL 69 + HB2 HIS 68 OK 87 100 - 88 - 8631/3.0=42, 2322/4.6=26...(18) QG1 VAL 69 + HB3 HIS 68 OK 77 90 - 85 - ~8631=29, ~8632=18...(19) QG1 VAL 69 + HB2 HIS 68 OK 77 90 - 85 - ~8631=29, ~8632=18...(19) QG1 VAL 81 - HB3 HIS 68 OK 24 98 - 24 - 8601/4.0=5, 6944/4.6=4...(6) QG1 VAL 81 - HB2 HIS 68 OK 24 98 - 24 - 8601/4.0=5, 6944/4.6=4...(5) HG13 ILE 38 - HB2 HIS 68 OK 12 83 - 15 - 8601/4.0=3, 8602/3.0=3 HG13 ILE 38 - HB3 HIS 68 OK 12 83 - 15 - 8601/4.0=3, 8602/3.0=3 QD1 LEU 29 - HB2 HIS 68 OK 12 65 - 18 - 7609/4.6=6, 3.9/8584=6...(4) QD1 LEU 29 - HB3 HIS 68 OK 12 65 - 18 - 7609/4.6=6, 3.9/8584=6...(4) QG1 VAL 50 - HB3 HIS 68 lone 5 78 - 6 - QG1 VAL 50 - HB2 HIS 68 lone 5 78 - 6 - QG2 ILE 19 - HB2 HIS 68 lone 3 65 - 5 - QG2 ILE 19 - HB3 HIS 68 lone 3 65 - 5 - Peak 8604 from cnoeabs.peaks (1.27, 6.81, 119.75 ppm; 4.98 A): 3 out of 5 assignments used, quality = 0.68: QG2 THR 30 + HD2 HIS 68 OK 52 97 - 54 - 7671=24, 2.1/7673=16...(6) QG2 THR 70 + HD2 HIS 68 OK 19 98 - 20 - 7671=8, 8593/3.9=4...(5) QG2 VAL 78 + HD2 HIS 68 OK 17 98 - 18 - 8848/3.9=5, 8848/3.9=5 HG2 LYS 37 - HD2 HIS 68 lone 8 99 - 8 - 8593/3.9=2, 8593/3.9=2 HG2 LYS 21 - HD2 HIS 68 lone 4 81 - 5 - Peak 8606 from cnoeabs.peaks (1.25, 4.33, 61.49 ppm; 4.21 A): 3 out of 5 assignments used, quality = 0.84: QG2 THR 70 + HA VAL 69 OK 70 100 - 70 - 4.0/2315=31, 8652=22...(9) HG2 LYS 21 + HA VAL 69 OK 31 99 - 31 - 2.9/442=4, 2.9/454=4...(13) QG2 THR 30 + HA VAL 69 OK 23 73 - 31 - 2344/3.6=10, 8652=8...(5) HG2 LYS 37 - HA VAL 69 poor 9 81 - 12 - 8629/3.0=3, 1.8/8607=2 QG2 VAL 78 - HA VAL 69 poor 9 76 - 12 - 8629/3.0=4, 6954/3.6=2 Peak 8607 from cnoeabs.peaks (1.38, 4.33, 61.49 ppm; 3.53 A): 3 out of 7 assignments used, quality = 0.73: QB ALA 61 + HA VAL 69 OK 49 95 - 52 - 8432=14, 8429/3.6=12...(10) HG2 LYS 80 + HA VAL 69 OK 37 89 - 43 - 8609/3.2=7, 3.0/2312=4...(23) QB ALA 48 + HA VAL 69 OK 14 100 - 14 - 8429/3.6=4, 8609/3.2=3...(5) HG2 LYS 26 - HA VAL 69 poor 10 68 - 14 - 8609/3.2=2, 8613/3.2=1...(7) HG3 LYS 26 - HA VAL 69 poor 10 68 - 14 - 8609/3.2=2, 8613/3.2=1...(7) HB3 LEU 20 - HA VAL 69 lone 9 98 - 9 - 4.4/6175=1, 8609/3.2=1 HG3 LYS 37 - HA VAL 69 lone 5 85 - 6 - 1.8/8606=2, ~8629=1 Peak 8608 from cnoeabs.peaks (2.10, 0.97, 21.93 ppm; 3.24 A): 4 out of 10 assignments used, quality = 0.73: QE MET 27 + QG2 VAL 69 OK 56 100 - 56 - 7581=18, 7581/2.1=9...(13) HB2 MET 27 + QG2 VAL 69 OK 20 63 - 33 - 4.2/8644=9, 4.3/7581=7...(8) HB ILE 38 + QG2 VAL 69 OK 13 99 - 13 - 8615/2.1=1, 1299=1, 2.1/1307=1 HB2 MET 82 + QG2 VAL 69 OK 13 98 - 13 - 8615/2.1=3, 4.0/7161=2 HB3 PRO 43 - QG2 VAL 69 lone 7 76 - 9 - 8615/2.1=2 HB3 MET 82 - QG2 VAL 69 lone 7 73 - 9 - ~8615=2, 4.0/7161=2 HB3 GLU 13 - QG2 VAL 69 lone 6 96 - 7 - 8615/2.1=1 HB3 GLU 75 - QG2 VAL 69 lone 6 93 - 7 - HB2 LEU 41 - QG2 VAL 69 lone 5 95 - 5 - HG3 GLU 13 - QG2 VAL 69 lone 3 65 - 4 - Peak 8609 from cnoeabs.peaks (1.39, 0.97, 21.93 ppm; 3.12 A): 5 out of 8 assignments used, quality = 0.83: QB ALA 61 + QG2 VAL 69 OK 55 100 - 56 - 8442=16, 8442/2.1=9...(15) HG2 LYS 80 + QG2 VAL 69 OK 41 99 - 42 - 8613/2.1=5, 8607/3.2=5...(22) QB ALA 48 + QG2 VAL 69 OK 16 97 - 16 - 8442=3, 8429/4.3=3...(6) HG2 LYS 26 + QG2 VAL 69 OK 11 92 - 12 - 8613/2.1=2, 8607/3.2=1, ~8613=1 HG3 LYS 26 + QG2 VAL 69 OK 11 92 - 12 - 8613/2.1=2, 8607/3.2=1, ~8613=1 HG LEU 35 - QG2 VAL 69 poor 8 63 - 13 - 1091/4.0=2, 5.2/2322=2...(5) HB3 LEU 20 - QG2 VAL 69 lone 8 83 - 9 - 8607/3.2=1 HG3 LYS 37 - QG2 VAL 69 lone 2 57 - 4 - Peak 8613 from cnoeabs.peaks (1.39, 0.95, 22.71 ppm; 3.63 A): 4 out of 14 assignments used, quality = 0.91: QB ALA 61 + QG1 VAL 69 OK 63 100 - 64 - 8609/2.1=14, 8442=12...(15) HG2 LYS 80 + QG1 VAL 69 OK 56 100 - 56 - 8609/2.1=11, 8607/3.2=6...(27) HG2 LYS 80 + QG2 VAL 81 OK 27 56 - 49 - 8899/2.1=8, 3.0/8877=5...(20) QB ALA 48 + QG1 VAL 69 OK 21 92 - 22 - 3.7/8643=5, 8609/2.1=4...(7) HG3 LYS 26 - QG1 VAL 69 OK 17 97 - 17 - 8609/2.1=3, ~8609=2...(7) HG2 LYS 26 - QG1 VAL 69 OK 17 97 - 17 - 8609/2.1=3, ~8609=2...(7) QB ALA 61 - QG2 VAL 81 OK 14 56 - 24 - 8899/2.1=5, 7142/4.0=2...(8) HG LEU 35 - QG1 VAL 69 OK 12 73 - 17 - 1091/4.0=4, ~7801=2...(6) HB3 LEU 20 - QG1 VAL 69 poor 8 73 - 10 - 8609/2.1=2, 8607/3.2=2 HG2 LYS 26 - QG2 VAL 81 poor 7 50 - 15 - 7142/4.0=3, 8899/2.1=2...(5) HG3 LYS 26 - QG2 VAL 81 poor 7 50 - 15 - 7142/4.0=3, 8899/2.1=2...(5) QB ALA 48 - QG2 VAL 81 poor 5 46 - 11 - 3.7/8643=3, 8899/2.1=2 HB3 LEU 20 - QG2 VAL 81 lone 2 34 - 7 - 8899/2.1=1 HG LEU 35 - QG2 VAL 81 lone 2 34 - 6 - Peak 8614 from cnoeabs.peaks (0.43, 0.95, 22.71 ppm; 3.18 A): 2 out of 2 assignments used, quality = 0.68: QB ALA 57 + QG1 VAL 69 OK 54 100 - 54 - 8616/2.1=14, 8340=14...(20) QB ALA 57 + QG2 VAL 81 OK 30 55 - 55 - 8340=11, 8340/2.1=8...(22) Peak 8615 from cnoeabs.peaks (2.09, 0.95, 22.71 ppm; 3.34 A): 4 out of 18 assignments used, quality = 0.72: QE MET 27 + QG1 VAL 69 OK 49 100 - 50 - 7581/2.1=15, 7581=10...(12) HB2 MET 82 + QG2 VAL 81 OK 24 56 - 44 - 4.0/7162=8, ~8890=8...(15) HB2 MET 82 + QG1 VAL 69 OK 16 100 - 16 - 8608/2.1=3, 4.0/7162=2...(7) HB3 PRO 43 + QG2 VAL 81 OK 12 46 - 27 - ~2730=4, ~8891=3...(11) QE MET 27 - QG2 VAL 81 poor 9 55 - 17 - 7582/8614=5, 7581/2.1=4...(4) HB3 PRO 43 - QG1 VAL 69 lone 9 92 - 10 - 8608/2.1=2 HB ILE 38 - QG1 VAL 69 lone 9 90 - 10 - 8608/2.1=3 HB3 GLU 13 - QG1 VAL 69 lone 7 100 - 7 - 8608/2.1=2, 8630/4.0=1 HG2 PRO 43 - QG2 VAL 81 poor 7 28 - 25 - ~2730=4, ~8891=4...(11) HB3 GLU 13 - QG2 VAL 81 poor 7 55 - 12 - ~8892=2, 2758/4.1=2...(5) HB ILE 38 - QG2 VAL 81 poor 5 45 - 11 - 1293/3.2=2, 8895/2.1=1, ~7889=1 HG3 GLU 13 - QG1 VAL 69 lone 5 85 - 5 - HG2 PRO 43 - QG1 VAL 69 lone 5 63 - 7 - HB2 LEU 41 - QG1 VAL 69 lone 4 81 - 5 - 4.0/8640=1, 8608/2.1=1 HB3 GLU 75 - QG1 VAL 69 lone 4 78 - 5 - 8608/2.1=2 HB3 GLU 75 - QG2 VAL 81 lone 3 37 - 8 - 8895/2.1=1 HB2 LEU 41 - QG2 VAL 81 lone 3 38 - 8 - 8895/2.1=1 HG3 GLU 13 - QG2 VAL 81 lone 3 41 - 6 - Peak 8616 from cnoeabs.peaks (0.43, 0.97, 21.93 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.86: QB ALA 57 + QG2 VAL 69 OK 86 99 - 87 - 8614/2.1=32, 4.8/8618=21...(26) Peak 8617 from cnoeabs.peaks (3.84, 0.97, 21.93 ppm; 3.93 A): 4 out of 6 assignments used, quality = 0.81: HA3 GLY 58 + QG2 VAL 69 OK 70 100 - 70 - 1.8/8618=30, 8366=18...(9) HA ARG 65 + QG2 VAL 69 OK 17 100 - 17 - 8621/2.1=3, 2141/2.1=2...(5) HA GLN 71 + QG2 VAL 69 OK 15 97 - 16 - 8621/2.1=3, 2359/8751=1...(4) HA THR 55 + QG2 VAL 69 OK 11 81 - 13 - 1818/8637=2, 8621/2.1=2...(5) HB3 SER 86 - QG2 VAL 69 lone 3 90 - 4 - HB2 SER 86 - QG2 VAL 69 lone 3 89 - 4 - Peak 8618 from cnoeabs.peaks (3.70, 0.97, 21.93 ppm; 3.64 A): 1 out of 5 assignments used, quality = 0.63: HA2 GLY 58 + QG2 VAL 69 OK 63 100 - 64 - 1.8/8617=19, 8364=19...(10) HD2 PRO 11 - QG2 VAL 69 lone 9 85 - 10 - 2.3/2324=1 HA ALA 39 - QG2 VAL 69 lone 8 99 - 8 - HD3 ARG 16 - QG2 VAL 69 lone 4 71 - 6 - 2.9/8638=1 HA GLU 75 - QG2 VAL 69 lone 4 57 - 7 - 3.0/8608=1 Peak 8619 from cnoeabs.peaks (2.88, 0.97, 21.93 ppm; 5.56 A): 4 out of 8 assignments used, quality = 1.00: HB3 HIS 68 + QG2 VAL 69 OK 89 99 - 89 - 3.0/8631=44, 4.6/2322=27...(19) HB2 HIS 68 + QG2 VAL 69 OK 89 99 - 89 - 3.0/8631=44, 4.6/2322=27...(19) HB3 ASP 73 + QG2 VAL 69 OK 88 97 - 91 - 8742/4.3=36, 8724/3.2=22...(21) HE2 LYS 80 + QG2 VAL 69 OK 45 78 - 58 - 3.8/8609=13, 5.2/2324=7...(22) HB2 CYS 54 - QG2 VAL 69 OK 21 65 - 33 - 3.0/8265=8, ~8265=7...(8) HG3 MET 42 - QG2 VAL 69 OK 17 85 - 20 - ~8021=5, 3.3/8021=4...(7) HE2 LYS 21 - QG2 VAL 69 OK 12 60 - 19 - ~7454=4, 8624/3.2=3...(6) HE3 LYS 37 - QG2 VAL 69 OK 11 83 - 13 - 8335/8616=2, 8658/4.3=1...(4) Peak 8620 from cnoeabs.peaks (2.54, 0.97, 21.93 ppm; 5.61 A): 2 out of 6 assignments used, quality = 0.94: HG3 MET 27 + QG2 VAL 69 OK 75 100 - 76 - 4.9/8644=27, 3.3/8608=20...(18) HG2 MET 27 + QG2 VAL 69 OK 75 100 - 76 - 4.9/8644=27, 3.3/8608=20...(18) HG3 GLU 64 - QG2 VAL 69 OK 22 81 - 27 - 4.9/8637=7, 4.1/2323=4...(8) HG2 MET 59 - QG2 VAL 69 OK 13 98 - 13 - 824/8644=2, 837/8608=1 HG3 MET 76 - QG2 VAL 69 lone 8 99 - 8 - HG3 GLU 75 - QG2 VAL 69 poor 8 63 - 13 - 3.0/8608=2, 4.1/8618=2 Peak 8621 from cnoeabs.peaks (3.84, 0.95, 22.71 ppm; 4.87 A): 6 out of 12 assignments used, quality = 0.94: HA3 GLY 58 + QG1 VAL 69 OK 83 100 - 83 - 8617/2.1=27, ~8618=27...(12) HA GLN 71 + QG1 VAL 69 OK 27 97 - 28 - 8617/2.1=6, 2358/8640=4...(8) HA ARG 65 + QG1 VAL 69 OK 22 100 - 22 - 8617/2.1=6, 2141/2.1=2...(9) HA3 GLY 58 + QG2 VAL 81 OK 19 56 - 35 - 4.8/8614=12, 8366/2.1=5...(8) HA THR 55 + QG1 VAL 69 OK 16 81 - 20 - 3.6/8310=6, 8617/2.1=4...(4) HA THR 55 + QG2 VAL 81 OK 13 38 - 33 - 3.6/8310=10, ~8901=6...(8) HA GLN 71 - QG2 VAL 81 poor 7 50 - 14 - 3.9/8212=1, 2358/8746=1 HB3 SER 86 - QG1 VAL 69 lone 6 90 - 6 - 8617/2.1=1, ~8617=1 HB2 SER 86 - QG1 VAL 69 lone 6 89 - 6 - 8617/2.1=1, ~8617=1 HA ARG 65 - QG2 VAL 81 lone 4 55 - 8 - HB3 SER 86 - QG2 VAL 81 lone 1 45 - 3 - HB2 SER 86 - QG2 VAL 81 lone 1 44 - 3 - Peak 8622 from cnoeabs.peaks (3.13, 0.95, 22.71 ppm; 3.56 A): 5 out of 8 assignments used, quality = 0.88: HB2 ASP 73 + QG1 VAL 69 OK 60 97 - 62 - 1.8/8729=13, 8654/4.3=11...(15) HB3 PHE 74 + QG1 VAL 69 OK 56 99 - 57 - 2.4/8642=10, 3.8/8640=10...(14) HB3 PHE 74 + QG2 VAL 81 OK 12 53 - 23 - 8728=3, 3.8/8746=3...(11) HB3 TYR 60 + QG1 VAL 69 OK 12 71 - 17 - 4.7/8446=5, 2.5/8642=3...(5) HB2 ASP 73 + QG2 VAL 81 OK 11 51 - 21 - 1.8/8729=4, 8728=3...(9) HB3 TYR 60 - QG2 VAL 81 lone 3 33 - 8 - 4.7/8446=1 HB3 HIS 3 - QG1 VAL 69 lone 1 78 - 1 - HB3 HIS 3 - QG2 VAL 81 lone 0 37 - 1 - Peak 8623 from cnoeabs.peaks (2.89, 0.95, 22.71 ppm; 3.75 A): 3 out of 18 assignments used, quality = 0.96: HB3 ASP 73 + QG1 VAL 69 OK 75 100 - 75 - 8729=20, 8742/4.3=18...(16) HB2 HIS 68 + QG1 VAL 69 OK 60 100 - 60 - ~8631=14, 3.0/8602=9...(18) HB3 HIS 68 + QG1 VAL 69 OK 60 100 - 60 - ~8631=14, 3.0/8602=9...(18) HE2 LYS 80 - QG1 VAL 69 OK 31 93 - 33 - 3.8/8613=5, 5.2/8877=4...(16) HE3 LYS 80 - QG1 VAL 69 OK 21 68 - 32 - 3.8/8613=5, 5.2/8877=4...(17) HB3 ASP 73 - QG2 VAL 81 OK 16 56 - 29 - 8729=5, 8729/2.1=5...(10) HB2 CYS 54 - QG1 VAL 69 OK 14 85 - 16 - 3.0/8265=4, ~8265=3...(4) HE2 LYS 80 - QG2 VAL 81 poor 9 47 - 19 - 5.2/8877=4, 5.8/8876=3...(8) HG3 MET 42 - QG2 VAL 81 poor 8 30 - 28 - 3.3/8021=10, ~8021=7...(8) HE2 LYS 21 - QG1 VAL 69 lone 7 81 - 9 - ~7454=1, 8624/3.2=1 HG3 MET 42 - QG1 VAL 69 poor 7 65 - 11 - 3.3/8021=4, ~8021=1 HE3 LYS 37 - QG1 VAL 69 lone 6 96 - 6 - HB2 HIS 68 - QG2 VAL 81 poor 6 56 - 11 - 4.6/6944=2, ~8602=1...(4) HB3 HIS 68 - QG2 VAL 81 poor 6 56 - 11 - 4.6/6944=2, ~8602=1...(4) HE3 LYS 80 - QG2 VAL 81 poor 6 31 - 19 - 5.2/8877=4, 5.8/8876=3...(8) HB2 CYS 54 - QG2 VAL 81 poor 5 41 - 12 - 3.0/8265=3, ~8265=3, ~8889=3 HE3 LYS 37 - QG2 VAL 81 lone 2 49 - 3 - HE2 LYS 21 - QG2 VAL 81 lone 1 38 - 2 - Peak 8624 from cnoeabs.peaks (2.89, 4.33, 61.49 ppm; 5.11 A): 4 out of 9 assignments used, quality = 1.00: HB2 HIS 68 + HA VAL 69 OK 89 100 - 89 - ~6936=27, ~8631=21...(20) HB3 HIS 68 + HA VAL 69 OK 89 100 - 89 - ~6936=27, ~8631=21...(20) HB3 ASP 73 + HA VAL 69 OK 85 100 - 85 - 8742/3.6=37, 8724=30...(11) HE2 LYS 80 + HA VAL 69 OK 48 97 - 50 - 3.8/8607=11, 5.2/2312=6...(22) HE3 LYS 80 - HA VAL 69 OK 37 76 - 49 - 3.8/8607=11, 5.2/2312=6...(22) HE2 LYS 21 - HA VAL 69 OK 34 87 - 39 - 3.6/8606=8, ~8627=4...(13) HE3 LYS 37 - HA VAL 69 OK 14 98 - 14 - 3.9/8606=2, 3.9/8607=2...(4) HB2 CYS 54 - HA VAL 69 OK 13 90 - 15 - ~8265=5, 8623/3.2=2...(5) HG3 MET 42 - HA VAL 69 lone 6 57 - 10 - ~8021=3, 8619/3.2=1 Peak 8625 from cnoeabs.peaks (3.15, 4.33, 61.49 ppm; 4.74 A): 2 out of 2 assignments used, quality = 0.86: HB2 ASP 73 + HA VAL 69 OK 70 98 - 71 - 8654/3.6=23, 1.8/8724=21...(13) HB3 PHE 74 + HA VAL 69 OK 54 97 - 56 - 8654/3.6=14, 8622/3.2=10...(11) Peak 8631 from cnoeabs.peaks (5.08, 0.97, 21.93 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.79: HA HIS 68 + QG2 VAL 69 OK 79 100 - 79 - 6936/4.0=35, 8602=20...(17) Peak 8632 from cnoeabs.peaks (5.07, 1.94, 32.83 ppm; 5.03 A): 2 out of 2 assignments used, quality = 0.90: HA HIS 68 + HB VAL 69 OK 84 100 - 84 - 8631/2.1=45, 6936/4.0=44...(12) HA HIS 68 + HB3 LYS 80 OK 36 100 - 37 - 3.6/2316=8, ~8596=4...(15) Peak 8637 from cnoeabs.peaks (7.35, 0.97, 21.93 ppm; 5.30 A): 2 out of 3 assignments used, quality = 0.88: H GLY 58 + QG2 VAL 69 OK 83 96 - 87 - 3.6/8616=35, 3.0/8618=34...(13) H GLU 64 + QG2 VAL 69 OK 30 96 - 32 - 3.0/2323=4, 6870/3.2=4...(13) HE ARG 36 - QG2 VAL 69 lone 6 73 - 8 - 8421/8609=1 Peak 8638 from cnoeabs.peaks (7.24, 0.97, 21.93 ppm; 4.60 A): 5 out of 5 assignments used, quality = 0.92: QE PHE 74 + QG2 VAL 69 OK 65 100 - 65 - 8641/2.1=21, ~8764=11...(14) HD22 ASN 28 + QG2 VAL 69 OK 53 83 - 64 - 5.5/8644=16, 8641/2.1=13...(15) H ALA 61 + QG2 VAL 69 OK 41 60 - 69 - 2.9/8609=16, 8446=10...(18) HE ARG 16 + QG2 VAL 69 OK 12 98 - 12 - 8641/2.1=3, 2.9/8618=2...(4) H ILE 33 + QG2 VAL 69 OK 10 71 - 15 - 8634/4.0=3, 8641/2.1=3 Peak 8639 from cnoeabs.peaks (7.16, 0.97, 21.93 ppm; 5.20 A): 4 out of 5 assignments used, quality = 0.96: QD PHE 74 + QG2 VAL 69 OK 75 97 - 77 - ~8641=17, 8642/2.1=16...(18) HZ PHE 74 + QG2 VAL 69 OK 58 98 - 59 - 8764/2.1=19, ~8641=17...(10) H ARG 25 + QG2 VAL 69 OK 41 100 - 41 - 3.6/9002=9, 8642/2.1=6...(12) QD TYR 60 + QG2 VAL 69 OK 40 95 - 42 - 4.5/8446=11, ~8883=10...(11) HD2 HIS 23 - QG2 VAL 69 lone 8 100 - 8 - Peak 8640 from cnoeabs.peaks (7.46, 0.95, 22.71 ppm; 4.79 A): 3 out of 4 assignments used, quality = 0.80: H PHE 74 + QG1 VAL 69 OK 72 92 - 78 - 8743/4.3=20, 8746=18...(14) H PHE 74 + QG2 VAL 81 OK 19 46 - 40 - 8746=8, 8746/2.1=6...(14) H LEU 41 + QG1 VAL 69 OK 11 81 - 13 - 8646/4.3=2, 8354/8614=1 H LEU 41 - QG2 VAL 81 poor 6 38 - 17 - 6537/4.0=8, 4.6/2743=1 Peak 8641 from cnoeabs.peaks (7.24, 0.95, 22.71 ppm; 3.47 A): 2 out of 10 assignments used, quality = 0.58: QE PHE 74 + QG1 VAL 69 OK 42 100 - 43 - 2.2/8642=11, 2.2/8642=7...(11) HD22 ASN 28 + QG1 VAL 69 OK 27 90 - 30 - 8638/2.1=6, 8634/4.0=5...(11) QE PHE 74 - QG2 VAL 81 poor 9 56 - 16 - 2.2/8764=3, 2.2/8642=2...(7) H ILE 33 - QG1 VAL 69 lone 6 81 - 8 - 8634/4.0=2, 8638/2.1=1 HE ARG 16 - QG1 VAL 69 lone 5 95 - 5 - 8638/2.1=1 HD22 ASN 28 - QG2 VAL 81 lone 2 45 - 5 - HE ARG 16 - QG2 VAL 81 lone 1 48 - 3 - H ILE 33 - QG2 VAL 81 lone 1 38 - 3 - HE ARG 63 - QG1 VAL 69 lone 1 60 - 1 - HE ARG 63 - QG2 VAL 81 lone 0 27 - 1 - Peak 8642 from cnoeabs.peaks (7.15, 0.95, 22.71 ppm; 3.55 A): 5 out of 10 assignments used, quality = 0.84: QD PHE 74 + QG1 VAL 69 OK 56 100 - 56 - 2.2/8641=15, 2.4/8622=11...(15) HZ PHE 74 + QG1 VAL 69 OK 39 100 - 39 - 2.2/8641=15, 8764=7...(8) H ARG 25 + QG1 VAL 69 OK 20 99 - 20 - 3.6/9003=3, 8639/2.1=3...(6) QD TYR 60 + QG1 VAL 69 OK 18 83 - 22 - 4.5/8446=5, ~8883=4...(6) QD PHE 74 + QG2 VAL 81 OK 12 55 - 21 - 2.2/8641=3, 3.8/8764=3...(9) HZ PHE 74 - QG2 VAL 81 poor 9 56 - 16 - 2.2/8641=3, 8764=3...(4) H ARG 25 - QG2 VAL 81 lone 5 54 - 10 - 6264/2.1=1, 7378/3.2=1 QD TYR 60 - QG2 VAL 81 poor 5 40 - 12 - 4.5/8446=1, 7378/3.2=1 HD2 HIS 23 - QG1 VAL 69 lone 3 99 - 3 - HD2 HIS 23 - QG2 VAL 81 lone 1 54 - 2 - Peak 8643 from cnoeabs.peaks (7.83, 0.95, 22.71 ppm; 5.19 A): 4 out of 6 assignments used, quality = 0.93: H ASP 73 + QG1 VAL 69 OK 67 100 - 67 - 8739/4.3=22, 4.7/8640=19...(12) H GLU 49 + QG1 VAL 69 OK 57 100 - 57 - 8739/4.3=12, 2.9/8124=9...(15) H GLU 49 + QG2 VAL 81 OK 37 56 - 68 - 2.9/8124=15, 3.7/8126=13...(11) H ASP 73 + QG2 VAL 81 OK 17 56 - 31 - 4.7/8746=5, 4.0/8729=4...(11) HE1 HIS 23 - QG1 VAL 69 lone 2 60 - 3 - HE1 HIS 23 - QG2 VAL 81 lone 1 27 - 2 - Peak 8644 from cnoeabs.peaks (8.94, 0.97, 21.93 ppm; 5.56 A): 1 out of 1 assignment used, quality = 0.73: H ASN 28 + QG2 VAL 69 OK 73 100 - 73 - 7603/8631=14, 7584=14...(14) Peak 8647 from cnoeabs.peaks (8.52, 1.26, 21.66 ppm; 4.40 A): 2 out of 2 assignments used, quality = 0.76: H GLU 72 + QG2 THR 70 OK 68 97 - 70 - 6968/4.0=31, 9014/2.1=25...(10) H GLU 72 + QG2 THR 30 OK 26 80 - 33 - 8714=10, 4.6/2348=8...(8) Peak 8648 from cnoeabs.peaks (7.83, 1.26, 21.66 ppm; 4.80 A): 4 out of 6 assignments used, quality = 0.85: H ASP 73 + QG2 THR 70 OK 58 100 - 58 - 8739/4.0=21, 4.6/8647=19...(10) H GLU 49 + QG2 THR 70 OK 34 100 - 33 - 8739/4.0=11, 6969/4.0=10...(5) H ASP 73 + QG2 THR 30 OK 33 85 - 39 - 8947=8, 4.6/8647=7...(12) H GLU 49 + QG2 THR 30 OK 17 85 - 20 - 8947=4, 7011/2.1=2...(7) H SER 86 - QG2 THR 70 lone 2 63 - 4 - 6969/4.0=1 H SER 86 - QG2 THR 30 lone 2 47 - 4 - Peak 8649 from cnoeabs.peaks (7.38, 1.26, 21.66 ppm; 5.34 A): 2 out of 6 assignments used, quality = 0.61: HE ARG 66 + QG2 THR 70 OK 38 100 - 38 - 2.9/8655=15, 8528=14...(6) HE ARG 66 + QG2 THR 30 OK 37 84 - 44 - 8528=15, 2.9/8655=13...(10) H GLY 58 - QG2 THR 30 lone 6 70 - 9 - 6759/4.3=3 H GLY 58 - QG2 THR 70 lone 4 89 - 5 - H ALA 45 - QG2 THR 30 lone 3 56 - 5 - H ALA 45 - QG2 THR 70 lone 2 73 - 3 - Peak 8651 from cnoeabs.peaks (4.97, 1.26, 21.66 ppm; 3.66 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8652 from cnoeabs.peaks (4.33, 1.26, 21.66 ppm; 3.79 A): 2 out of 14 assignments used, quality = 0.70: HA VAL 69 + QG2 THR 70 OK 61 100 - 62 - 2315/4.0=26, 8606=18...(9) HA VAL 69 + QG2 THR 30 OK 22 85 - 26 - 3.6/2344=8, 3.0/8629=6...(5) HA GLU 64 - QG2 THR 30 poor 10 81 - 12 - ~6861=2, ~6858=2...(4) HB2 SER 24 - QG2 THR 70 lone 7 83 - 9 - 6948/4.0=2 HB2 SER 24 - QG2 THR 30 poor 7 64 - 11 - 616/4.0=3, 619/3.2=2 HA LYS 84 - QG2 THR 30 lone 6 66 - 9 - 2854/4.3=1 HA MET 27 - QG2 THR 70 lone 6 98 - 6 - 6948/4.0=2 HA ASP 18 - QG2 THR 70 lone 6 98 - 6 - HA GLU 64 - QG2 THR 70 lone 5 99 - 5 - 6948/4.0=2 HA LYS 84 - QG2 THR 70 lone 4 85 - 4 - HA MET 27 - QG2 THR 30 lone 3 81 - 4 - 7625/7644=1 HA ASP 18 - QG2 THR 30 lone 3 81 - 4 - HB3 SER 46 - QG2 THR 70 lone 1 76 - 2 - HB3 SER 46 - QG2 THR 30 lone 1 58 - 1 - Peak 8655 from cnoeabs.peaks (3.33, 1.26, 21.66 ppm; 5.08 A): 2 out of 10 assignments used, quality = 0.60: HD3 ARG 66 + QG2 THR 70 OK 39 100 - 39 - 8551=16, 2.9/8649=13...(6) HD3 ARG 66 + QG2 THR 30 OK 34 84 - 41 - 2.9/8649=13, 8551=10...(11) HB2 ASN 12 - QG2 THR 30 lone 5 56 - 9 - 3.5/7671=3, 4.0/7676=3 HB2 ASN 12 - QG2 THR 70 lone 5 73 - 6 - 4.0/7676=2, 3.5/7671=1 HB3 CYS 54 - QG2 THR 30 lone 4 73 - 5 - HB3 CYS 54 - QG2 THR 70 lone 3 92 - 3 - HB2 HIS 23 - QG2 THR 30 lone 2 66 - 4 - 4.7/920=1 HB3 HIS 23 - QG2 THR 30 lone 2 66 - 4 - 4.7/920=1 HB3 HIS 23 - QG2 THR 70 lone 2 85 - 3 - HB2 HIS 23 - QG2 THR 70 lone 2 85 - 3 - Peak 8656 from cnoeabs.peaks (3.17, 1.26, 21.66 ppm; 4.39 A): 5 out of 12 assignments used, quality = 0.73: HD3 ARG 31 + QG2 THR 30 OK 26 73 - 36 - 6.0/6368=10, ~953=4...(15) HD2 ARG 66 + QG2 THR 70 OK 25 85 - 29 - 1.8/8655=12, 2.9/8649=10...(6) HD3 ARG 63 + QG2 THR 30 OK 22 64 - 35 - ~8493=5, 6375/4.3=4...(15) HD2 ARG 66 + QG2 THR 30 OK 22 66 - 33 - 1.8/8655=10, 2.9/8649=10...(10) HD2 ARG 31 + QG2 THR 30 OK 21 58 - 36 - 6.0/6368=10, ~953=4...(15) HD3 ARG 31 - QG2 THR 70 lone 8 92 - 9 - 6.0/6368=2, 1.8/8552=1, 8552=1 HD2 ARG 31 - QG2 THR 70 lone 7 76 - 9 - 6.0/6368=2, 1.8/8552=1, 8552=1 HD3 ARG 65 - QG2 THR 30 lone 4 68 - 5 - 3.4/7664=1 HD3 ARG 65 - QG2 THR 70 lone 3 87 - 3 - HD3 ARG 63 - QG2 THR 70 lone 3 83 - 3 - HB2 HIS 3 - QG2 THR 30 lone 2 81 - 2 - HB2 HIS 3 - QG2 THR 70 lone 1 99 - 1 - Peak 8660 from cnoeabs.peaks (0.95, 1.26, 21.66 ppm; 4.26 A): 8 out of 8 assignments used, quality = 0.90: QG1 VAL 69 + QG2 THR 70 OK 59 99 - 60 - 2333/4.0=26, 3.2/8606=15...(7) QG2 VAL 69 + QG2 THR 70 OK 36 68 - 53 - 4.3/2344=20, 3.2/8606=15...(6) QG1 VAL 69 + QG2 THR 30 OK 23 83 - 27 - 4.3/2344=9, 4.0/8629=6...(5) QG1 VAL 81 + QG2 THR 30 OK 14 76 - 19 - 8900=6, 8886/4.0=3...(5) QG2 VAL 81 + QG2 THR 30 OK 14 81 - 17 - 2.1/8900=5, 8887/4.0=3...(4) QG2 VAL 81 + QG2 THR 70 OK 13 98 - 13 - 2333/4.0=4, 2.1/8900=3 QG1 VAL 81 + QG2 THR 70 OK 12 95 - 13 - 8900=4, 6951/4.0=3, ~9003=1 QG2 VAL 69 + QG2 THR 30 OK 12 51 - 24 - 4.3/2344=9, 4.0/8629=6...(4) Peak 8661 from cnoeabs.peaks (1.61, 1.26, 21.66 ppm; 4.51 A): 8 out of 30 assignments used, quality = 0.93: HG3 ARG 31 + QG2 THR 30 OK 36 77 - 47 - 4.6/6368=16, 3.0/8656=6...(14) HG3 LYS 21 + QG2 THR 70 OK 32 90 - 35 - 2.9/459=6, 2.9/447=6...(11) HB3 LEU 29 + QG2 THR 30 OK 29 74 - 40 - 6356/4.0=12, 3.1/7644=11...(8) HD2 LYS 21 + QG2 THR 70 OK 28 85 - 33 - 3.6/459=5, 3.6/447=5...(11) HD3 LYS 21 + QG2 THR 70 OK 28 85 - 33 - 3.6/459=5, 3.6/447=5...(11) HB3 LEU 29 + QG2 THR 70 OK 27 93 - 29 - 3.1/7644=7, 4.6/6362=4...(9) HG2 ARG 66 + QG2 THR 30 OK 23 66 - 36 - 3.0/8655=9, 3.9/8649=9...(12) HG2 ARG 66 + QG2 THR 70 OK 23 85 - 27 - 3.0/8655=11, 3.9/8649=9...(4) HD3 LYS 37 - QG2 THR 30 OK 22 84 - 26 - 7851/4.0=3, 3.0/1264=3...(13) HG12 ILE 38 - QG2 THR 30 OK 22 78 - 29 - ~7650=5, 2.1/7899=4...(11) HG3 ARG 66 - QG2 THR 30 OK 22 62 - 36 - 3.0/8655=9, 3.9/8649=9...(12) HG3 ARG 66 - QG2 THR 70 OK 22 81 - 27 - 3.0/8655=11, 3.9/8649=9...(4) HD2 LYS 37 - QG2 THR 30 OK 16 64 - 25 - 6356/4.0=3, 3.0/1264=3...(13) HD3 LYS 37 - QG2 THR 70 OK 13 100 - 12 - 1253=1, 3.0/1264=1 HG LEU 62 - QG2 THR 30 OK 13 58 - 22 - 6373/4.3=3, 4.9/924=3...(8) HG3 ARG 31 - QG2 THR 70 OK 11 96 - 12 - 4.6/6368=3, 3.0/8656=2 HB3 MET 76 - QG2 THR 30 OK 10 64 - 16 - 4.4/8798=4, 6373/4.3=3...(5) HD2 LYS 37 - QG2 THR 70 OK 10 83 - 12 - 3.0/1264=1 HG12 ILE 38 - QG2 THR 70 lone 10 97 - 10 - 2.1/7899=1 HB3 LEU 35 - QG2 THR 30 poor 9 51 - 18 - 6356/4.0=5, 3.8/7676=3...(6) HB3 LEU 35 - QG2 THR 70 poor 8 68 - 12 - 3.1/7785=3, 3.8/7676=2, ~9055=1 HB2 LYS 51 - QG2 THR 30 poor 7 49 - 15 - ~1676=3, 2539/2.1=2...(6) HG3 LYS 21 - QG2 THR 30 lone 7 71 - 9 - 6356/4.0=2 HD3 LYS 21 - QG2 THR 30 lone 6 66 - 9 - 6373/4.3=1 HD2 LYS 21 - QG2 THR 30 lone 6 66 - 9 - 6373/4.3=1 HG LEU 20 - QG2 THR 30 lone 5 76 - 7 - HG LEU 20 - QG2 THR 70 lone 4 95 - 4 - HB3 MET 76 - QG2 THR 70 lone 4 83 - 5 - HG LEU 62 - QG2 THR 70 lone 3 76 - 4 - HB2 LYS 51 - QG2 THR 70 lone 2 65 - 3 - Peak 8662 from cnoeabs.peaks (7.15, 3.83, 59.40 ppm; 4.16 A): 4 out of 5 assignments used, quality = 0.83: QD PHE 74 + HA GLN 71 OK 64 100 - 64 - 2.4/2360=22, 2.4/2359=21...(13) HZ PHE 74 + HA GLN 71 OK 36 100 - 36 - 5.8/2359=10, 5.8/2360=10...(9) H ARG 25 + HA GLN 71 OK 17 99 - 17 - 8663/3.0=2, 7708/8697=2...(6) QD TYR 60 + HA GLN 71 OK 12 83 - 14 - 4.5/6807=3, 4.5/6789=3 HD2 HIS 23 - HA GLN 71 lone 7 99 - 7 - Peak 8664 from cnoeabs.peaks (7.83, 3.83, 59.40 ppm; 5.58 A): 2 out of 3 assignments used, quality = 0.91: H ASP 73 + HA GLN 71 OK 79 99 - 80 - 7005/3.6=28, 6969/3.0=21...(14) H GLU 49 + HA GLN 71 OK 60 99 - 60 - 7005/3.6=18, 6969/3.0=16...(15) H SER 86 - HA GLN 71 lone 6 76 - 8 - 6969/3.0=2 Peak 8672 from cnoeabs.peaks (4.02, 1.88, 27.83 ppm; 5.25 A): 3 out of 10 assignments used, quality = 0.99: HA ILE 33 + HB2 GLN 71 OK 86 95 - 91 - 7721/1.8=46, 3.6/9042=25...(21) HD3 PRO 11 + HB2 GLN 71 OK 78 97 - 80 - ~2382=9, 3.0/2365=9...(30) HA PHE 74 + HB2 GLN 71 OK 67 99 - 68 - ~2359=17, ~2360=16...(11) HA THR 30 - HB2 GLN 71 OK 37 95 - 39 - 8673/3.0=6, 3.0/7658=5...(15) HA2 GLY 32 - HB2 GLN 71 OK 23 100 - 23 - 3.5/6394=6, 4.9/998=5...(5) HA ALA 61 - HB2 GLN 71 OK 23 99 - 23 - ~6807=3, 3.0/8449=3...(9) HA ALA 79 - HB2 GLN 71 OK 22 95 - 24 - ~7107=3, ~2598=3...(9) HA ALA 48 - HB2 GLN 71 OK 13 83 - 16 - 3.6/7008=4, 8673/3.0=2...(6) HA ARG 63 - HB2 GLN 71 lone 7 99 - 7 - HA3 GLY 44 - HB2 GLN 71 lone 7 97 - 7 - Peak 8673 from cnoeabs.peaks (4.02, 3.83, 59.40 ppm; 4.61 A): 4 out of 10 assignments used, quality = 0.98: HA ILE 33 + HA GLN 71 OK 77 90 - 85 - 7721/3.0=32, 3.2/8697=30...(16) HA PHE 74 + HA GLN 71 OK 72 97 - 75 - 3.0/2359=24, 3.0/2360=23...(12) HD3 PRO 11 + HA GLN 71 OK 53 95 - 56 - 3.0/2353=7, 3.0/2351=6...(20) HA THR 30 + HA GLN 71 OK 47 90 - 52 - ~7677=15, ~8671=6...(20) HA ALA 61 - HA GLN 71 OK 23 100 - 23 - 3.0/6807=4, 2.1/1982=4...(7) HA2 GLY 32 - HA GLN 71 OK 15 99 - 16 - 4.9/7717=4, 8674/3.0=3...(4) HA ALA 79 - HA GLN 71 OK 15 90 - 17 - 2.1/8680=2, 8674/3.0=2...(5) HA ALA 48 - HA GLN 71 OK 15 76 - 19 - 3.6/8664=9, 2.1/1982=1 HA ARG 63 - HA GLN 71 lone 8 97 - 8 - HA3 GLY 44 - HA GLN 71 lone 5 99 - 5 - Peak 8674 from cnoeabs.peaks (4.03, 2.35, 27.83 ppm; 5.07 A): 3 out of 10 assignments used, quality = 0.99: HA ILE 33 + HB3 GLN 71 OK 94 100 - 95 - 7721=50, 4.2/7727=26...(21) HD3 PRO 11 + HB3 GLN 71 OK 74 100 - 75 - 3.0/2382=12, 3.0/2372=9...(29) HA PHE 74 + HB3 GLN 71 OK 65 100 - 65 - ~2359=16, ~2360=14...(11) HA THR 30 - HB3 GLN 71 OK 38 100 - 39 - 8673/3.0=5, 3.0/2377=4...(16) HA2 GLY 32 - HB3 GLN 71 OK 38 100 - 38 - 4.9/7721=28, 8672/1.8=2...(5) HA ALA 79 - HB3 GLN 71 OK 23 100 - 24 - ~7107=3, ~2598=3...(11) HA ALA 61 - HB3 GLN 71 OK 18 92 - 19 - ~6807=3, ~1982=3...(7) HA ALA 48 - HB3 GLN 71 OK 11 96 - 12 - 8670/3.9=2, 8673/3.0=2...(5) HA ARG 63 - HB3 GLN 71 lone 6 100 - 6 - HA3 GLY 44 - HB3 GLN 71 lone 5 87 - 6 - Peak 8675 from cnoeabs.peaks (4.03, 2.23, 31.52 ppm; 4.75 A): 8 out of 30 assignments used, quality = 1.00: HD3 PRO 11 + HB2 PRO 11 OK 90 90 - 100 - 3.0=100 HA ILE 33 + HG2 GLN 71 OK 74 100 - 75 - 7721/3.0=37, 7720/1.8=15...(17) HD3 PRO 11 + HG2 GLN 71 OK 72 100 - 73 - 3.6/41=8, 3.0/50=8, 26=8...(27) HA ILE 33 + HB VAL 78 OK 62 88 - 71 - 1002/2.1=12, 7734/2.1=8...(21) HA ALA 79 + HB VAL 78 OK 60 88 - 68 - 3.0/7107=17, ~2604=17...(11) HA ILE 33 + HB2 PRO 11 OK 59 90 - 66 - 998/1.8=9, 4.2/8703=6...(24) HD3 PRO 11 + HB VAL 78 OK 58 88 - 66 - ~8838=7, 8851/2.1=7...(24) HA ALA 79 + HB2 PRO 11 OK 49 90 - 55 - 3.0/7107=7, ~8869=7...(16) HA THR 30 - HB VAL 78 OK 44 88 - 50 - 913/2.1=6, ~7646=6...(16) HA THR 30 - HG2 GLN 71 OK 37 100 - 37 - 8673/3.9=3, 910/3.5=3...(17) HA PHE 74 - HB VAL 78 OK 35 87 - 40 - 3.6/2593=7, ~8844=6...(10) HA2 GLY 32 - HB2 PRO 11 OK 33 86 - 38 - ~7250=9, 3.0/7249=4...(13) HA ALA 61 - HB2 PRO 11 OK 29 71 - 40 - 8443/2.3=6, ~1981=5...(14) HA PHE 74 - HG2 GLN 71 OK 28 100 - 28 - 8673/3.9=5, 8674/3.0=5...(7) HA THR 30 - HB2 PRO 11 OK 24 90 - 27 - 71/2.3=2, ~7658=2...(12) HA ALA 79 - HG2 GLN 71 OK 21 100 - 22 - 3.0/7107=5, 8868=3...(6) HA ALA 48 - HB2 PRO 11 OK 21 87 - 24 - 2.1/8110=4, 8866/2.3=3...(10) HA PHE 74 - HB2 PRO 11 OK 18 89 - 20 - 71/2.3=2, 23/3.0=2...(8) HA ALA 48 - HB VAL 78 OK 16 85 - 19 - 2611/4.4=3, 8113/2.1=3...(7) HA ALA 61 - HG2 GLN 71 OK 15 85 - 17 - ~8668=3, 8673/3.9=2...(7) HA2 GLY 32 - HB VAL 78 OK 14 84 - 17 - 3.5/2598=4, 8851/2.1=3...(5) HA2 GLY 32 - HG2 GLN 71 OK 14 98 - 14 - 8674/3.0=3, 3.5/2598=3...(4) HA ALA 48 - HG2 GLN 71 OK 13 99 - 13 - 8868=1, 3.6/7009=1...(5) HA3 GLY 44 - HB VAL 78 OK 12 63 - 19 - ~8843=5, ~8837=3...(7) HA ARG 63 - HB2 PRO 11 OK 11 89 - 12 - 71/2.3=1, 55/1.8=1, 23/3.0=1 HA3 GLY 44 - HB2 PRO 11 OK 11 65 - 17 - ~6569=2, 71/2.3=2...(9) HA ARG 63 - HB VAL 78 poor 9 87 - 10 - 7110/4.4=2, 8851/2.1=1...(4) HA ALA 61 - HB VAL 78 lone 6 69 - 9 - 7087/4.0=2 HA ARG 63 - HG2 GLN 71 lone 6 100 - 6 - HA3 GLY 44 - HG2 GLN 71 lone 5 78 - 7 - Peak 8680 from cnoeabs.peaks (1.49, 3.83, 59.40 ppm; 4.81 A): 3 out of 4 assignments used, quality = 0.94: HG13 ILE 33 + HA GLN 71 OK 91 93 - 98 - 3.2/8697=33, 7698/3.0=30...(31) QB ALA 15 + HA GLN 71 OK 22 93 - 23 - 7274/3.9=5, 8678/3.0=5...(7) HG LEU 17 + HA GLN 71 OK 13 100 - 13 - 1017/8697=2, 8678/3.0=2...(5) QB ALA 79 - HA GLN 71 poor 9 73 - 12 - 2.1/8673=2, ~8674=1...(5) Peak 8681 from cnoeabs.peaks (1.10, 3.83, 59.40 ppm; 4.52 A): 3 out of 4 assignments used, quality = 0.99: HG12 ILE 33 + HA GLN 71 OK 93 97 - 95 - 3.2/8697=30, 1.8/8680=24...(25) QG1 VAL 53 + HA GLN 71 OK 70 97 - 72 - 2.1/2354=12, 1790/3.9=9...(23) HG13 ILE 19 + HA GLN 71 OK 51 100 - 51 - 7696/3.0=9, 2.1/8682=8...(16) HG3 ARG 16 - HA GLN 71 OK 16 63 - 25 - 7293/3.0=4, 8676/3.0=4...(9) Peak 8682 from cnoeabs.peaks (0.90, 3.83, 59.40 ppm; 3.56 A): 3 out of 5 assignments used, quality = 0.96: QD1 ILE 33 + HA GLN 71 OK 87 100 - 87 - 7728=22, 7701/3.0=19...(26) QG1 VAL 78 + HA GLN 71 OK 48 100 - 48 - 8677/3.0=6, 8850/3.9=6...(18) QD1 ILE 19 + HA GLN 71 OK 36 92 - 39 - 7728=6, 2.1/8681=5...(14) QD1 LEU 41 - HA GLN 71 OK 20 99 - 20 - 8677/3.0=3, 7984/3.9=2...(9) QD1 LEU 62 - HA GLN 71 lone 7 90 - 7 - 4.7/6822=1 Peak 8683 from cnoeabs.peaks (1.10, 1.88, 27.83 ppm; 5.54 A): 3 out of 4 assignments used, quality = 1.00: HG12 ILE 33 + HB2 GLN 71 OK 97 99 - 98 - ~7727=34, ~7729=28...(31) QG1 VAL 53 + HB2 GLN 71 OK 81 95 - 86 - ~2391=15, 2.1/2366=15...(21) HG13 ILE 19 + HB2 GLN 71 OK 64 100 - 64 - 7696/3.9=10, 8681/3.0=10...(19) HG3 ARG 16 - HB2 GLN 71 OK 29 71 - 41 - 7293/1.8=8, 8676/3.9=5...(17) Peak 8684 from cnoeabs.peaks (1.10, 2.35, 27.83 ppm; 5.88 A): 3 out of 4 assignments used, quality = 1.00: HG12 ILE 33 + HB3 GLN 71 OK 98 99 - 99 - 1.8/7727=46, 4.2/7721=41...(31) QG1 VAL 53 + HB3 GLN 71 OK 84 95 - 88 - 2.1/2391=17, ~2366=14...(25) HG13 ILE 19 + HB3 GLN 71 OK 70 100 - 70 - 7696/3.9=11, 8683/1.8=11...(21) HG3 ARG 16 - HB3 GLN 71 OK 33 71 - 47 - 7293=9, 8676/3.9=5...(19) Peak 8685 from cnoeabs.peaks (0.90, 2.35, 27.83 ppm; 5.74 A): 3 out of 5 assignments used, quality = 1.00: QD1 ILE 33 + HB3 GLN 71 OK 98 99 - 99 - 2.1/7727=43, 4.2/7721=39...(31) QG1 VAL 78 + HB3 GLN 71 OK 85 99 - 86 - 8850/3.0=14, 8682/3.0=12...(30) QD1 ILE 19 + HB3 GLN 71 OK 64 97 - 66 - 2.1/8684=9, 8699/1.8=9...(19) QD1 LEU 41 - HB3 GLN 71 OK 35 100 - 35 - 7984/3.0=6, 8682/3.0=5...(11) QD1 LEU 62 - HB3 GLN 71 OK 13 96 - 13 - 8699/1.8=2, 8682/3.0=2...(4) Peak 8686 from cnoeabs.peaks (1.48, 2.23, 31.52 ppm; 3.61 A): 10 out of 18 assignments used, quality = 0.95: HG13 ILE 33 + HG2 GLN 71 OK 45 68 - 66 - 7727/3.0=10, 8680/3.9=9...(28) QB ALA 79 + HB VAL 78 OK 40 80 - 49 - 7111/4.4=13, ~2604=10...(11) HG13 ILE 33 + HB2 PRO 11 OK 32 56 - 57 - 8565/1.8=11, ~8566=10...(24) QB ALA 79 + HB2 PRO 11 OK 29 83 - 35 - 8869/2.3=6, 2.9/7107=5...(15) HG13 ILE 33 + HB VAL 78 OK 28 54 - 52 - ~8857=7, 1034/2.1=6...(22) QB ALA 15 + HB2 PRO 11 OK 27 56 - 48 - 8963/2.3=19, 7274=17...(5) HB3 ARG 16 + HG2 GLN 71 OK 15 65 - 22 - ~7293=2, 208=2...(9) HB3 ARG 16 + HB VAL 78 OK 14 51 - 26 - 8832/4.0=3, 208=3...(11) QB ALA 79 + HG2 GLN 71 OK 11 96 - 11 - 2.9/7107=4, 8871=1, 2.1/8868=1 QB ALA 15 + HG2 GLN 71 OK 11 68 - 16 - 7274=4, 8680/3.9=2...(6) HB3 ARG 16 - HB2 PRO 11 poor 9 53 - 17 - ~8566=2, 4.1/7249=1...(4) QB ALA 45 - HG2 GLN 71 lone 8 87 - 9 - 8066/1.8=2 QB ALA 45 - HB VAL 78 poor 8 71 - 11 - 8063/3.0=3, 8832/4.0=2 QB ALA 45 - HB2 PRO 11 lone 7 73 - 10 - 8070/2.3=3, 8069/1.8=1 HG LEU 17 - HB2 PRO 11 lone 6 84 - 7 - 8565/1.8=2, 7251/4.3=1 HG LEU 17 - HG2 GLN 71 lone 5 97 - 6 - 8680/3.9=1 QB ALA 15 - HB VAL 78 lone 5 54 - 9 - 7274=2, 3.6/6090=1 HG LEU 17 - HB VAL 78 lone 4 82 - 5 - Peak 8695 from cnoeabs.peaks (3.93, 2.47, 31.52 ppm; 5.82 A): 6 out of 14 assignments used, quality = 1.00: HA GLU 72 + HG3 GLN 71 OK 91 99 - 92 - ~2369=30, ~6990=29...(23) HA ARG 16 + HB VAL 53 OK 68 94 - 73 - ~205=12, ~8229=11...(21) HA LYS 37 + HG3 GLN 71 OK 65 100 - 65 - ~7850=23, ~8668=15...(11) HA LEU 17 + HB VAL 53 OK 52 81 - 64 - ~6099=11, ~6112=10...(16) HA CYS 54 + HB VAL 53 OK 49 69 - 71 - 8264/2.1=22, ~6703=21...(11) HA GLU 49 + HB VAL 53 OK 48 71 - 68 - 8123/2.1=14, 3.6/6628=10...(19) HA GLU 49 - HG3 GLN 71 OK 44 81 - 55 - 1588=6, 3.6/6628=5...(18) HA ARG 16 - HG3 GLN 71 OK 39 100 - 38 - 2397/2396=3, ~208=3...(18) HA LYS 37 - HB VAL 53 OK 36 93 - 39 - ~8228=5, ~8220=5...(12) HA GLU 72 - HB VAL 53 OK 30 91 - 33 - 3.0/2396=15, 8239/2.1=2...(8) HA CYS 54 - HG3 GLN 71 OK 27 78 - 35 - 3.0/6701=10, 3.6/8277=6...(10) HA LEU 17 - HG3 GLN 71 OK 16 90 - 18 - ~6105=2, 253/1784=1, 8771/9007=1 HB2 SER 46 - HB VAL 53 lone 4 54 - 7 - 3.9/8086=5 HB2 SER 46 - HG3 GLN 71 lone 3 63 - 5 - 3.9/8086=2 Peak 8697 from cnoeabs.peaks (0.68, 3.83, 59.40 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.96: QG2 ILE 33 + HA GLN 71 OK 96 100 - 96 - 7715=29, 3.2/8680=20...(36) Peak 8698 from cnoeabs.peaks (0.59, 3.83, 59.40 ppm; 4.73 A): 3 out of 3 assignments used, quality = 0.84: QD1 ILE 38 + HA GLN 71 OK 68 95 - 72 - 7906=23, 7867/5.4=20...(15) QD1 LEU 35 + HA GLN 71 OK 31 98 - 32 - 9056/8697=7, 8705/5.4=5...(10) QG1 VAL 67 + HA GLN 71 OK 29 100 - 28 - 4.3/2358=3, 8705/5.4=3...(12) Peak 8699 from cnoeabs.peaks (0.89, 1.88, 27.83 ppm; 5.06 A): 3 out of 7 assignments used, quality = 0.97: QD1 ILE 33 + HB2 GLN 71 OK 82 85 - 97 - 7729/1.8=29, ~7727=28...(31) QG1 VAL 78 + HB2 GLN 71 OK 66 85 - 78 - 8850/3.0=11, 8682/3.0=9...(26) QD1 ILE 19 + HB2 GLN 71 OK 55 100 - 55 - 2.1/8683=8, 7729/1.8=7...(14) QD1 LEU 41 - HB2 GLN 71 OK 27 99 - 27 - 7984/3.0=5, 8682/3.0=4...(8) QD2 LEU 41 - HB2 GLN 71 OK 13 85 - 16 - ~7984=4, ~8682=3...(5) QD1 LEU 62 - HB2 GLN 71 OK 11 100 - 10 - 8685/1.8=1, 8682/3.0=1...(4) QD2 LEU 62 - HB2 GLN 71 lone 5 78 - 7 - ~8685=1, ~8682=1 Peak 8701 from cnoeabs.peaks (0.57, 2.47, 31.52 ppm; 4.97 A): 2 out of 6 assignments used, quality = 0.94: QD1 ILE 38 + HG3 GLN 71 OK 88 100 - 88 - 7867/3.5=36, 8709/3.5=28...(18) QD1 ILE 38 + HB VAL 53 OK 51 94 - 54 - 7898/2.1=13, ~7881=6...(16) QD1 LEU 35 - HG3 GLN 71 OK 26 73 - 36 - 8705/3.5=9, 8709/3.5=7...(7) QG1 VAL 67 - HG3 GLN 71 OK 24 85 - 28 - 8698/3.9=6, 8705/3.5=5...(7) QD1 LEU 35 - HB VAL 53 poor 9 64 - 13 - ~8229=2, 8705/2394=1...(4) QG1 VAL 67 - HB VAL 53 poor 8 75 - 10 - 9037/8244=1 Peak 8702 from cnoeabs.peaks (0.58, 2.23, 31.52 ppm; 4.51 A): 3 out of 9 assignments used, quality = 0.95: QD1 ILE 38 + HG2 GLN 71 OK 83 99 - 84 - 7867/3.5=30, 8709/3.5=23...(17) QD1 ILE 38 + HB VAL 78 OK 61 86 - 71 - 8860/2.1=29, 7901=12...(17) QD1 LEU 35 + HG2 GLN 71 OK 31 90 - 34 - 8705/3.5=8, 8698/3.9=6...(9) QD1 ILE 38 - HB2 PRO 11 OK 25 88 - 28 - 7901=3, 7867/2385=3...(13) QG1 VAL 67 - HG2 GLN 71 OK 24 97 - 24 - 8698/3.9=6, 8705/3.5=5...(6) QD1 LEU 35 - HB2 PRO 11 OK 12 77 - 15 - 1107/4.3=5, 7786/2.3=1...(4) QD1 LEU 35 - HB VAL 78 OK 11 74 - 15 - 7785/2.1=2, ~7793=2, 1308/7886=1 QG1 VAL 67 - HB2 PRO 11 poor 10 84 - 12 - 2279/1.8=2, ~2285=1, ~2267=1 QG1 VAL 67 - HB VAL 78 lone 8 82 - 10 - 8860/2.1=4 Peak 8703 from cnoeabs.peaks (1.51, 2.25, 31.60 ppm; 3.55 A): 3 out of 9 assignments used, quality = 0.95: QB ALA 15 + HB2 PRO 11 OK 64 100 - 64 - 7274=31, 8963/2.3=27...(5) HG13 ILE 33 + HB2 PRO 11 OK 61 100 - 62 - 8565/1.8=16, 8959/2.3=11...(24) HG13 ILE 33 + HG2 GLN 71 OK 61 90 - 68 - 7727/3.0=14, 7698/5.0=11...(29) HG13 ILE 33 - HB VAL 78 OK 30 58 - 52 - 1034/2.1=8, ~8857=7...(21) QB ALA 15 - HG2 GLN 71 OK 19 90 - 21 - 7274=7, 8963/41=3...(8) HG LEU 17 - HB2 PRO 11 lone 8 90 - 8 - 8565/1.8=2, 7251/4.3=2 QB ALA 15 - HB VAL 78 poor 6 58 - 11 - 7274=3, 7277/2.1=1...(4) HG LEU 17 - HG2 GLN 71 lone 4 77 - 5 - 8680/3.9=1 HG LEU 17 - HB VAL 78 lone 2 47 - 4 - Peak 8712 from cnoeabs.peaks (4.97, 2.05, 28.70 ppm; 5.38 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8713 from cnoeabs.peaks (4.97, 1.88, 28.70 ppm; 5.43 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8715 from cnoeabs.peaks (2.56, 3.94, 60.14 ppm; 4.53 A): 5 out of 12 assignments used, quality = 0.77: HG3 GLU 75 + HA ARG 16 OK 53 85 - 63 - 8772=14, 1.8/8771=13...(18) HG3 GLU 75 + HA GLU 72 OK 29 97 - 30 - 8772=8, 5.0/2404=7...(6) HG3 MET 27 + HA GLU 72 OK 13 85 - 15 - 3.3/7556=4, 2.8/2406=2 HG2 MET 27 + HA GLU 72 OK 11 81 - 14 - 3.3/7556=4, 2.8/2406=2 HG3 MET 27 + HA ARG 16 OK 10 72 - 14 - 3.3/7556=3, 2.8/2406=1, ~6092=1 HG2 MET 59 - HA ARG 16 poor 10 56 - 17 - ~6092=3, 3.0/188=2...(8) HG2 MET 27 - HA ARG 16 poor 9 68 - 13 - 3.3/7556=3, 2.8/2406=1, ~6092=1 HG3 MET 76 - HA ARG 16 poor 7 61 - 12 - 4.9/7052=4, 3.0/9015=1, ~2548=1 HG3 MET 76 - HA GLU 72 lone 4 73 - 5 - 4.9/7052=2 HG2 MET 59 - HA GLU 72 lone 3 68 - 4 - HB3 ASN 34 - HA ARG 16 lone 3 49 - 6 - ~212=1 HB3 ASN 34 - HA GLU 72 lone 2 60 - 3 - Peak 8716 from cnoeabs.peaks (4.13, 3.94, 60.14 ppm; 4.34 A): 3 out of 10 assignments used, quality = 0.64: HA ASP 73 + HA GLU 72 OK 49 98 - 50 - ~7005=11, ~7000=10...(8) HB THR 30 + HA GLU 72 OK 19 98 - 20 - ~8647=5, ~8714=4...(5) HA ASP 73 + HA ARG 16 OK 12 87 - 14 - 2.9/2403=4, 3.6/7019=3 HA LEU 62 - HA GLU 72 lone 9 99 - 9 - 2435/3.6=4 HA LEU 62 - HA ARG 16 lone 6 88 - 7 - 3.9/8719=1 HB THR 30 - HA ARG 16 lone 6 87 - 7 - 7656/4.9=2 HA TYR 60 - HA GLU 72 lone 5 98 - 5 - 7011/3.6=2 HA TYR 60 - HA ARG 16 lone 5 87 - 6 - HA ARG 31 - HA GLU 72 lone 4 92 - 4 - 7011/3.6=1 HA ARG 31 - HA ARG 16 lone 3 79 - 3 - Peak 8718 from cnoeabs.peaks (0.99, 3.94, 60.14 ppm; 4.02 A): 6 out of 12 assignments used, quality = 0.93: QG2 ILE 19 + HA ARG 16 OK 61 90 - 68 - 4.0/193=12, 2.1/334=12...(22) QG1 VAL 50 + HA ARG 16 OK 61 91 - 68 - 8151=20, 2.1/8153=10...(22) QG1 VAL 50 + HA GLU 72 OK 22 100 - 22 - 8151=6, 2.1/8153=3...(6) QG2 ILE 19 + HA GLU 72 OK 21 100 - 21 - 4.0/193=4, 2.1/334=4...(6) HG13 ILE 38 + HA ARG 16 OK 17 90 - 19 - 4.6/6485=2, 3.0/2406=2...(4) HG13 ILE 22 + HA ARG 16 OK 10 81 - 13 - ~7300=2, 6147/193=1, 7299/3.0=1 HG13 ILE 38 - HA GLU 72 lone 8 100 - 8 - 4.6/6485=1 QD1 LEU 29 - HA ARG 16 lone 7 90 - 8 - QD1 LEU 29 - HA GLU 72 lone 5 100 - 5 - QG2 VAL 69 - HA ARG 16 lone 5 70 - 7 - QG2 VAL 69 - HA GLU 72 lone 4 83 - 5 - 8117/3.6=1 HG13 ILE 22 - HA GLU 72 lone 4 93 - 4 - Peak 8719 from cnoeabs.peaks (0.89, 3.94, 60.14 ppm; 3.88 A): 10 out of 14 assignments used, quality = 0.94: QD1 ILE 19 + HA ARG 16 OK 61 91 - 68 - 7394=13, 4.9/193=9...(23) QD1 ILE 33 + HA ARG 16 OK 26 68 - 39 - 7394=4, 9016/3.0=4...(18) QD1 ILE 19 + HA GLU 72 OK 22 100 - 22 - 7394=4, 4.9/193=3...(6) QD1 LEU 41 + HA GLU 72 OK 21 97 - 21 - 4.8/6533=3, 2.1/2399=2...(8) QD1 ILE 33 + HA GLU 72 OK 19 81 - 24 - ~7699=7, 8717/3.0=4...(6) QD1 LEU 41 + HA ARG 16 OK 17 86 - 20 - 7984/3.0=3, 4.8/6533=3...(4) QG1 VAL 78 + HA GLU 72 OK 17 81 - 21 - ~2387=4, ~8714=3...(6) QD2 LEU 41 + HA GLU 72 OK 17 89 - 19 - 4.8/6533=3, 2.1/2399=2...(8) QG1 VAL 78 + HA ARG 16 OK 15 68 - 23 - 4.0/2404=4, 2601/3.0=2...(7) QD2 LEU 41 + HA ARG 16 OK 13 76 - 18 - 4.8/6533=3, ~7984=2...(6) QD1 LEU 62 - HA ARG 16 lone 9 91 - 10 - 7277/4.9=3, 3.9/8716=1 QD2 LEU 62 - HA ARG 16 lone 6 70 - 9 - 7277/4.9=3, 3.9/8716=1 QD1 LEU 62 - HA GLU 72 lone 6 100 - 6 - 3.9/8716=2 QD2 LEU 62 - HA GLU 72 lone 4 83 - 5 - 3.9/8716=2 Peak 8720 from cnoeabs.peaks (3.76, 3.14, 40.20 ppm; 4.42 A): 3 out of 12 assignments used, quality = 0.93: HA ALA 57 + HB2 ASP 73 OK 72 100 - 72 - ~8733=30, 8721/1.8=25...(8) HA ALA 57 + HB3 PHE 74 OK 67 99 - 68 - 2.1/8732=16, ~8749=15...(14) HA LEU 35 + HB3 PHE 74 OK 20 98 - 21 - 3.0/8727=6, ~8755=5...(5) HA ILE 19 - HB3 PHE 74 OK 19 77 - 24 - 7378/2.4=4, ~7379=4...(9) HA VAL 81 - HB3 PHE 74 OK 17 68 - 25 - 3.2/8622=3, 7378/2.4=3...(12) HA VAL 81 - HB2 ASP 73 OK 15 71 - 20 - 8721/1.8=5, ~8729=3...(7) HA LEU 35 - HB2 ASP 73 OK 13 100 - 13 - 8721/1.8=4, 3.0/8727=2...(4) HA3 GLY 32 - HB2 ASP 73 OK 11 78 - 14 - 8722/3.0=3, 8721/1.8=3...(5) HA ILE 19 - HB2 ASP 73 lone 8 81 - 10 - 8721/1.8=2, 7377/4.4=2 HA3 GLY 32 - HB3 PHE 74 poor 8 75 - 10 - ~2465=1, 4.9/2474=1...(6) HA ARG 36 - HB2 ASP 73 lone 7 95 - 8 - 8721/1.8=3, 8722/3.0=1 HA ARG 36 - HB3 PHE 74 lone 7 92 - 7 - Peak 8721 from cnoeabs.peaks (3.76, 2.89, 40.20 ppm; 4.14 A): 3 out of 6 assignments used, quality = 0.81: HA ALA 57 + HB3 ASP 73 OK 75 100 - 75 - 2.1/8733=38, 8330=19...(13) HA VAL 81 + HB3 ASP 73 OK 14 71 - 20 - 3.2/8729=4, 3.2/8729=4...(7) HA LEU 35 + HB3 ASP 73 OK 12 100 - 12 - 8720/1.8=2, ~8727=2...(5) HA ARG 36 - HB3 ASP 73 lone 9 95 - 9 - 3.6/8738=2, 1880/8733=1 HA3 GLY 32 - HB3 ASP 73 poor 9 78 - 11 - 8722/3.0=3, ~2440=2...(4) HA ILE 19 - HB3 ASP 73 lone 6 81 - 7 - 7377/4.4=1, 8720/1.8=1 Peak 8722 from cnoeabs.peaks (3.77, 4.12, 57.99 ppm; 4.37 A): 3 out of 8 assignments used, quality = 0.73: HA ALA 57 + HA ASP 73 OK 60 92 - 66 - ~8733=21, 8721/3.0=16...(11) HA ALA 57 + HA LEU 62 OK 18 76 - 24 - 2.1/8734=6, 8346=4...(7) HA3 GLY 32 + HA ASP 73 OK 16 99 - 16 - 3.0/2440=6, 3.5/7713=4...(4) HA ARG 36 - HA LEU 62 poor 8 49 - 16 - 7815/3.9=4, ~8483=3...(5) HA LEU 35 - HA ASP 73 lone 8 83 - 9 - 8721/3.0=3, ~8727=1, 8720/3.0=1 HA3 GLY 32 - HA LEU 62 lone 8 86 - 9 - 3.0/2440=5 HA ARG 36 - HA ASP 73 lone 5 63 - 8 - 8721/3.0=2, 3.6/8736=2 HA LEU 35 - HA LEU 62 lone 4 67 - 5 - 1069/4.9=1 Peak 8723 from cnoeabs.peaks (4.33, 3.14, 40.20 ppm; 5.48 A): 2 out of 14 assignments used, quality = 0.95: HA VAL 69 + HB2 ASP 73 OK 84 100 - 84 - 8625=28, 3.6/8654=27...(14) HA VAL 69 + HB3 PHE 74 OK 69 98 - 70 - 8625=21, 3.6/8654=18...(11) HB2 SER 24 - HB3 PHE 74 OK 18 68 - 27 - 7527/7904=7, ~626=5...(7) HA GLU 64 - HB2 ASP 73 OK 15 100 - 15 - 8724/1.8=5, ~8454=2...(4) HA GLU 64 - HB3 PHE 74 OK 11 98 - 11 - 8500/3.0=1, ~6863=1...(5) HA MET 27 - HB2 ASP 73 poor 10 100 - 10 - 8724/1.8=4, 6948/8654=1 HB2 SER 24 - HB2 ASP 73 poor 9 71 - 13 - 7527/7904=3, 8724/1.8=3 HA MET 27 - HB3 PHE 74 lone 8 98 - 8 - 7576/7893=1 HA ASP 18 - HB2 ASP 73 lone 7 93 - 8 - 8724/1.8=3 HA ASP 18 - HB3 PHE 74 lone 7 90 - 8 - 4.6/8720=2 HA LYS 84 - HB2 ASP 73 lone 5 73 - 6 - 8724/1.8=2 HA LYS 84 - HB3 PHE 74 lone 4 70 - 6 - HB3 SER 46 - HB2 ASP 73 lone 2 63 - 3 - HB3 SER 46 - HB3 PHE 74 lone 2 60 - 3 - Peak 8724 from cnoeabs.peaks (4.33, 2.89, 40.20 ppm; 5.18 A): 3 out of 7 assignments used, quality = 0.86: HA VAL 69 + HB3 ASP 73 OK 81 100 - 81 - 3.6/8742=38, 8625/1.8=25...(11) HA GLU 64 + HB3 ASP 73 OK 14 99 - 14 - 8723/1.8=2, ~8454=2...(5) HA MET 27 + HB3 ASP 73 OK 12 99 - 13 - 5.4/7561=4, 6948/8742=2...(4) HB2 SER 24 - HB3 ASP 73 poor 9 78 - 12 - 4.3/8738=3, 8723/1.8=1 HA ASP 18 - HB3 ASP 73 lone 7 97 - 8 - 4.6/8721=2, 8723/1.8=1 HA LYS 84 - HB3 ASP 73 lone 5 81 - 6 - HB3 SER 46 - HB3 ASP 73 lone 2 71 - 3 - Peak 8725 from cnoeabs.peaks (1.64, 3.13, 40.31 ppm; 4.80 A): 4 out of 36 assignments used, quality = 0.94: HG12 ILE 38 + HB3 PHE 74 OK 67 73 - 91 - 2.1/7904=31, 1.8/7893=22...(18) HG12 ILE 22 + HB3 PHE 74 OK 48 89 - 54 - 2.1/8730=7, 3.2/8732=7...(17) HD3 LYS 21 + HB3 PHE 74 OK 42 90 - 46 - ~8948=5, ~475=5...(16) HD2 LYS 21 + HB3 PHE 74 OK 42 90 - 46 - ~8948=5, ~475=5...(16) QB ALA 77 - HB3 PHE 74 OK 32 73 - 43 - ~2461=7, 2579/3.0=6...(13) HB2 LYS 51 - HB3 PHE 74 OK 29 99 - 30 - 3.0/8730=4, 3.0/8730=4...(10) HG12 ILE 38 - HB2 ASP 73 OK 23 70 - 34 - 2.1/7904=15, 3.1/7888=9...(5) HG LEU 20 - HB3 PHE 74 OK 20 78 - 26 - 2.1/8730=4, ~7416=4...(9) QB ALA 77 - HB2 ASP 73 OK 16 70 - 22 - 8805/8334=5, ~8737=4...(6) HD3 LYS 21 - HB2 ASP 73 OK 15 87 - 17 - 3.0/2475=2, 3.0/8726=2...(5) HD2 LYS 21 - HB2 ASP 73 OK 15 87 - 17 - 3.0/2475=2, 3.0/8726=2...(5) HB3 LYS 37 - HB3 PHE 74 OK 13 81 - 16 - 8787/4.6=2, ~2462=2...(7) HG LEU 62 - HB2 ASP 73 OK 13 93 - 13 - 4.3/2437=3, 2014/3.0=1...(4) HB2 LYS 37 - HB3 PHE 74 OK 12 73 - 16 - 8787/4.6=2, ~2462=2...(7) HG3 ARG 66 - HB3 PHE 74 OK 10 93 - 11 - 8595/8583=1, 8557/3.8=1 HG2 ARG 66 - HB3 PHE 74 poor 10 90 - 11 - 8595/8583=1, 8557/3.8=1 HB3 MET 76 - HB3 PHE 74 poor 10 92 - 11 - ~8035=4, 1664/3.0=2 HB3 MET 76 - HB2 ASP 73 poor 9 89 - 10 - 2539/3.0=3, ~2530=3, ~2441=1 HB3 LYS 37 - HB2 ASP 73 lone 7 77 - 9 - 3.0/8726=1, ~1225=1, ~1236=1 HG12 ILE 22 - HB2 ASP 73 lone 7 85 - 8 - 2.1/8730=1 HB2 LYS 51 - HB2 ASP 73 lone 7 96 - 7 - HG LEU 62 - HB3 PHE 74 lone 6 96 - 7 - 4.3/2437=2 HB2 LYS 37 - HB2 ASP 73 lone 6 70 - 9 - 3.0/8726=1, ~1225=1, ~1236=1 HG3 ARG 66 - HB2 ASP 73 lone 6 90 - 6 - 8595/8583=1, 8557/4.4=1 HG3 ARG 31 - HB2 ASP 73 lone 6 73 - 8 - ~953=2, 2442/3.0=1 HG2 ARG 66 - HB2 ASP 73 lone 6 87 - 6 - 8595/8583=1, 8557/4.4=1 HD3 LYS 84 - HB3 PHE 74 lone 5 85 - 6 - HD2 LYS 84 - HB3 PHE 74 lone 5 83 - 6 - HG LEU 20 - HB2 ASP 73 lone 4 75 - 6 - HD3 LYS 26 - HB3 PHE 74 lone 4 76 - 5 - HD2 LYS 26 - HB3 PHE 74 lone 4 73 - 5 - HG3 ARG 31 - HB3 PHE 74 lone 3 76 - 4 - HD3 LYS 84 - HB2 ASP 73 lone 2 81 - 3 - HD2 LYS 84 - HB2 ASP 73 lone 2 79 - 3 - HD3 LYS 26 - HB2 ASP 73 lone 2 73 - 3 - HD2 LYS 26 - HB2 ASP 73 lone 2 70 - 3 - Peak 8726 from cnoeabs.peaks (1.26, 3.13, 40.31 ppm; 5.30 A): 6 out of 10 assignments used, quality = 0.95: QG2 VAL 78 + HB3 PHE 74 OK 47 87 - 54 - 2605/4.6=12...(13) QG2 THR 70 + HB2 ASP 73 OK 45 99 - 46 - 4.0/8654=25, 8648/4.0=13...(6) HG2 LYS 21 + HB3 PHE 74 OK 41 96 - 43 - 475/1.8=10, 3.6/2475=5...(15) QG2 THR 30 + HB2 ASP 73 OK 36 81 - 45 - ~7667=8, 8648/4.0=7...(11) QG2 THR 30 + HB3 PHE 74 OK 34 85 - 40 - 3.2/2456=6, ~2455=5...(14) QG2 THR 70 + HB3 PHE 74 OK 29 100 - 29 - 4.0/8654=16, 8606/8625=3...(4) QG2 VAL 78 - HB2 ASP 73 OK 27 83 - 32 - 8844/4.4=7, 8860/7904=5...(8) HG2 LYS 21 - HB2 ASP 73 OK 19 93 - 21 - 3.6/2475=2, 474/1.8=2...(10) HG2 LYS 37 - HB3 PHE 74 OK 15 90 - 17 - 7899/7904=2, ~2462=2...(5) HG2 LYS 37 - HB2 ASP 73 OK 15 87 - 17 - 8947/4.0=2, 1225/1.8=2...(4) Peak 8727 from cnoeabs.peaks (1.07, 3.13, 40.31 ppm; 5.16 A): 6 out of 6 assignments used, quality = 0.89: QG1 VAL 53 + HB3 PHE 74 OK 57 85 - 68 - 8225/1.8=21, 8254/2.4=16...(11) HB2 LEU 35 + HB3 PHE 74 OK 41 96 - 42 - 8755/2.4=12, ~8753=7...(11) QG2 VAL 50 + HB3 PHE 74 OK 27 99 - 27 - 8755/2.4=7, ~8145=6...(6) QG1 VAL 53 + HB2 ASP 73 OK 18 81 - 23 - 8235/8334=5, 8131/4.0=3...(7) HB2 LEU 35 + HB2 ASP 73 OK 16 93 - 17 - ~8721=3, 3.0/8720=2...(9) QG2 VAL 50 + HB2 ASP 73 OK 12 97 - 13 - 8131/4.0=6, 7881/7888=1 Peak 8728 from cnoeabs.peaks (0.96, 3.13, 40.31 ppm; 3.52 A): 4 out of 8 assignments used, quality = 0.95: QG1 VAL 69 + HB2 ASP 73 OK 62 99 - 63 - 8622=18, 8729/1.8=13...(14) QG1 VAL 69 + HB3 PHE 74 OK 58 100 - 58 - 8622=17, 8642/2.4=10...(13) QG2 VAL 69 + HB2 ASP 73 OK 48 83 - 58 - 2.1/8622=13, 8729/1.8=12...(14) QG2 VAL 69 + HB3 PHE 74 OK 40 87 - 46 - 2.1/8622=12, 4.3/8654=7...(13) QG1 VAL 81 - HB2 ASP 73 OK 20 98 - 20 - 8729/1.8=5, 8746/4.4=2...(8) QG1 VAL 81 - HB3 PHE 74 OK 19 100 - 19 - 8746/3.8=3, 2.1/8622=3...(9) QG2 VAL 81 - HB3 PHE 74 OK 19 89 - 21 - 8622=4, 8746/3.8=3...(10) QG2 VAL 81 - HB2 ASP 73 OK 17 85 - 19 - 8729/1.8=4, 8622=3...(8) Peak 8729 from cnoeabs.peaks (0.96, 2.89, 40.20 ppm; 3.76 A): 4 out of 4 assignments used, quality = 0.93: QG1 VAL 69 + HB3 ASP 73 OK 69 99 - 70 - 4.3/8742=18, 8622/1.8=15...(16) QG2 VAL 69 + HB3 ASP 73 OK 61 93 - 66 - 4.3/8742=18, 3.2/8724=10...(16) QG1 VAL 81 + HB3 ASP 73 OK 24 100 - 24 - 8340/8733=3, 8728/1.8=3...(10) QG2 VAL 81 + HB3 ASP 73 OK 19 81 - 23 - 8614/8733=5, 8622/1.8=3...(9) Peak 8730 from cnoeabs.peaks (0.77, 3.13, 40.31 ppm; 4.30 A): 3 out of 10 assignments used, quality = 0.96: QG2 ILE 38 + HB3 PHE 74 OK 88 100 - 88 - 7888=24, 3.2/7904=22...(22) QD1 ILE 22 + HB3 PHE 74 OK 46 97 - 47 - 8752/1.8=7, 7482/2.4=6...(17) QG2 ILE 38 + HB2 ASP 73 OK 38 98 - 39 - 7888=11, 3.2/7904=10...(8) HG2 LYS 51 - HB3 PHE 74 OK 32 100 - 32 - 8752/1.8=5, ~8752=4...(14) HG3 LYS 51 - HB3 PHE 74 OK 31 99 - 32 - 8752/1.8=5, ~8752=4...(14) QD2 LEU 20 - HB3 PHE 74 OK 29 100 - 29 - 7414/4.4=7, 8752/1.8=4...(11) QD1 ILE 22 - HB2 ASP 73 lone 7 94 - 7 - 8752/2467=1 QD2 LEU 20 - HB2 ASP 73 lone 6 98 - 6 - 1329/7904=1 HG2 LYS 51 - HB2 ASP 73 lone 6 98 - 6 - HG3 LYS 51 - HB2 ASP 73 lone 6 97 - 6 - Peak 8731 from cnoeabs.peaks (0.57, 3.13, 40.31 ppm; 3.83 A): 4 out of 4 assignments used, quality = 0.94: QD1 ILE 38 + HB3 PHE 74 OK 85 99 - 86 - 7904=31, 7903/1.8=17...(23) QD1 ILE 38 + HB2 ASP 73 OK 39 96 - 41 - 7904=14, 8747/4.4=9...(10) QG1 VAL 67 + HB3 PHE 74 OK 19 71 - 26 - 4.3/8583=7, 8753/1.8=5...(6) QG1 VAL 67 + HB2 ASP 73 OK 11 68 - 17 - 4.3/8583=7, 8747/4.4=4...(4) Peak 8732 from cnoeabs.peaks (0.42, 3.13, 40.31 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.95: QB ALA 57 + HB3 PHE 74 OK 78 97 - 80 - 8749/3.0=23, 8748/3.8=21...(19) QB ALA 57 + HB2 ASP 73 OK 76 95 - 80 - 8733/1.8=37, 8334=19...(15) QG2 ILE 22 - HB3 PHE 74 OK 34 76 - 44 - 8754/1.8=6, 8749/3.0=5...(17) QG2 ILE 22 - HB2 ASP 73 lone 5 73 - 7 - 8754/2467=1 Peak 8733 from cnoeabs.peaks (0.43, 2.89, 40.20 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.72: QB ALA 57 + HB3 ASP 73 OK 72 100 - 72 - 2.1/8721=19, 8335=19...(16) Peak 8734 from cnoeabs.peaks (0.42, 4.12, 57.99 ppm; 5.84 A): 2 out of 4 assignments used, quality = 0.95: QB ALA 57 + HA ASP 73 OK 91 99 - 92 - 8733/3.0=47, 8748/3.6=41...(15) QB ALA 57 + HA LEU 62 OK 47 86 - 55 - 8453/4.9=24, 8347=8...(10) QG2 ILE 22 - HA LEU 62 OK 16 52 - 32 - ~570=4, ~578=4, ~534=4...(13) QG2 ILE 22 - HA ASP 73 lone 6 65 - 9 - 8732/2437=1, 8732/3.0=1 Peak 8736 from cnoeabs.peaks (7.17, 4.12, 57.99 ppm; 4.14 A): 6 out of 12 assignments used, quality = 0.85: QD PHE 74 + HA ASP 73 OK 48 73 - 66 - 2.4/2437=13, 7027/3.6=12...(16) QD TYR 60 + HA ASP 73 OK 40 100 - 40 - 8738/3.0=8, 5542=6...(14) QD TYR 60 + HA LEU 62 OK 24 88 - 28 - 2.5/1968=6, 4.5/6811=6...(6) HZ PHE 74 + HA ASP 73 OK 17 76 - 22 - 5.8/2437=5, 7027/3.6=5...(6) H LYS 37 + HA LEU 62 OK 14 71 - 19 - 7837/3.0=7, 6840/3.6=2 H ARG 25 + HA ASP 73 OK 10 92 - 11 - 8738/3.0=2, 7027/3.6=2 H LYS 37 - HA ASP 73 poor 10 87 - 11 - 8738/3.0=3, 8735/2.9=1 QD PHE 74 - HA LEU 62 poor 8 58 - 14 - 4.5/7021=3, 2.4/2437=3...(4) HD2 HIS 23 - HA ASP 73 lone 5 93 - 5 - 8738/3.0=1 H ARG 25 - HA LEU 62 lone 4 76 - 6 - 7534/4.9=1 HD2 HIS 23 - HA LEU 62 lone 4 78 - 5 - 9017/3.0=1, 9017/3.0=1 HZ PHE 74 - HA LEU 62 lone 3 61 - 6 - 5.8/2437=1 Peak 8737 from cnoeabs.peaks (8.01, 4.12, 57.99 ppm; 4.96 A): 5 out of 6 assignments used, quality = 0.84: H ALA 77 + HA LEU 62 OK 44 85 - 52 - 7071=11, 6824/3.0=9...(12) H ALA 77 + HA ASP 73 OK 37 99 - 38 - 7071=8, 4.6/2440=8...(11) H TYR 60 + HA LEU 62 OK 32 56 - 57 - 6824/3.0=19, 4.6/6811=8...(11) H TYR 60 + HA ASP 73 OK 23 71 - 33 - 4.5/8736=6, 4.0/1968=4...(11) H GLY 44 + HA LEU 62 OK 11 82 - 13 - 6824/3.0=4, 6573/4.8=3, ~6827=1 H GLY 44 - HA ASP 73 lone 5 97 - 5 - Peak 8738 from cnoeabs.peaks (7.17, 2.89, 40.20 ppm; 4.44 A): 5 out of 6 assignments used, quality = 0.82: QD PHE 74 + HB3 ASP 73 OK 46 65 - 71 - 2.4/2450=17, 4.5/2452=16...(14) QD TYR 60 + HB3 ASP 73 OK 44 100 - 44 - 2.5/8408=9, 8736/3.0=7...(13) HZ PHE 74 + HB3 ASP 73 OK 21 68 - 32 - 5.8/2450=7, 5.8/8948=6...(10) H LYS 37 + HB3 ASP 73 OK 13 92 - 15 - 3.6/8721=2, 8736/3.0=2...(5) H ARG 25 + HB3 ASP 73 OK 12 87 - 14 - 8736/3.0=2, 7027/4.4=2...(5) HD2 HIS 23 - HB3 ASP 73 lone 5 89 - 6 - Peak 8741 from cnoeabs.peaks (9.73, 3.14, 40.20 ppm; 4.12 A): 2 out of 2 assignments used, quality = 0.90: H THR 70 + HB2 ASP 73 OK 79 99 - 80 - 8742/1.8=36, 8654=30...(10) H THR 70 + HB3 PHE 74 OK 54 97 - 55 - 8654=19, 8743/3.8=17...(10) Peak 8742 from cnoeabs.peaks (9.72, 2.89, 40.20 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.79: H THR 70 + HB3 ASP 73 OK 79 100 - 79 - 8654/1.8=28, 8658=20...(14) Peak 8744 from cnoeabs.peaks (8.60, 4.12, 57.99 ppm; 5.17 A): 4 out of 4 assignments used, quality = 0.73: H GLU 75 + HA ASP 73 OK 47 73 - 65 - 7030/3.6=25, 7015/2.9=14...(9) H VAL 78 + HA ASP 73 OK 24 100 - 24 - 4.6/8737=7, 7030/3.6=6...(5) H VAL 78 + HA LEU 62 OK 21 87 - 24 - 4.6/8737=8, 7099/3.0=7...(5) H GLU 75 + HA LEU 62 OK 14 58 - 24 - 4.6/2440=7, 4.7/7021=4...(7) Peak 8749 from cnoeabs.peaks (0.42, 4.03, 62.62 ppm; 3.15 A): 3 out of 4 assignments used, quality = 0.67: QB ALA 57 + HA PHE 74 OK 53 100 - 54 - 8748/3.0=15, 8341=14...(13) QB ALA 57 + HA THR 30 OK 20 97 - 21 - 8341=6, ~6353=2...(8) QG2 ILE 22 + HA PHE 74 OK 12 63 - 18 - 8732/3.0=3, 8754/3.0=3...(8) QG2 ILE 22 - HA THR 30 lone 2 58 - 4 - Peak 8750 from cnoeabs.peaks (1.65, 2.76, 40.31 ppm; 4.95 A): 5 out of 18 assignments used, quality = 0.95: HG12 ILE 38 + HB2 PHE 74 OK 55 60 - 91 - 2.1/8753=27, ~7904=24...(18) HG12 ILE 22 + HB2 PHE 74 OK 55 96 - 57 - 3.2/8754=9, 2.1/8752=9...(17) QB ALA 77 + HB2 PHE 74 OK 41 85 - 48 - ~2461=8, 2579/3.0=8...(12) HD3 LYS 21 + HB2 PHE 74 OK 37 81 - 46 - 3.0/8948=8, 3.0/475=8...(14) HD2 LYS 21 + HB2 PHE 74 OK 37 81 - 46 - 3.0/8948=8, 3.0/475=8...(14) HB2 LYS 51 - HB2 PHE 74 OK 30 95 - 32 - 3.0/8752=5, 3.0/8752=5...(10) HG LEU 20 - HB2 PHE 74 OK 18 65 - 28 - 2.1/8752=5, ~7416=4...(8) HB3 LYS 37 - HB2 PHE 74 OK 17 90 - 18 - 8787/4.6=3, ~2462=2...(8) HB2 LYS 37 - HB2 PHE 74 OK 15 85 - 18 - 8787/4.6=3, ~2462=2...(7) HB3 MET 76 - HB2 PHE 74 poor 9 83 - 10 - 3.0/8035=4, 1664/3.0=2 HG3 ARG 66 - HB2 PHE 74 lone 8 85 - 10 - 8557/3.8=1, ~8544=1 HG2 ARG 66 - HB2 PHE 74 lone 8 81 - 10 - 8557/3.8=1, ~8544=1 HD3 LYS 84 - HB2 PHE 74 lone 6 93 - 6 - HD2 LYS 84 - HB2 PHE 74 lone 6 92 - 6 - HD3 LYS 26 - HB2 PHE 74 lone 5 87 - 6 - HD2 LYS 26 - HB2 PHE 74 lone 5 85 - 6 - HG LEU 62 - HB2 PHE 74 lone 4 89 - 5 - HG3 ARG 31 - HB2 PHE 74 lone 2 63 - 4 - Peak 8751 from cnoeabs.peaks (0.98, 2.76, 40.31 ppm; 4.37 A): 3 out of 7 assignments used, quality = 0.97: HG13 ILE 38 + HB2 PHE 74 OK 87 99 - 87 - 2.1/8753=24, ~7904=20...(20) QG2 VAL 69 + HB2 PHE 74 OK 60 97 - 62 - ~8622=11, ~8642=9...(17) QD1 LEU 29 + HB2 PHE 74 OK 39 95 - 42 - 7615/2.4=10, 7614/4.4=8...(10) HG13 ILE 22 - HB2 PHE 74 OK 35 73 - 47 - 2.1/8752=8, 3.2/8754=7...(16) QG2 ILE 19 - HB2 PHE 74 OK 27 95 - 29 - 7379/2.4=8, 7379/5.8=3...(10) QG1 VAL 50 - HB2 PHE 74 OK 23 99 - 23 - 8145/2.4=7, ~8755=4...(7) QG1 VAL 81 - HB2 PHE 74 OK 18 76 - 23 - ~8622=3, 8746/3.8=3...(11) Peak 8752 from cnoeabs.peaks (0.76, 2.76, 40.31 ppm; 4.11 A): 3 out of 6 assignments used, quality = 0.94: QG2 ILE 38 + HB2 PHE 74 OK 85 99 - 85 - 7887=25, 7888/1.8=20...(22) QD1 ILE 22 + HB2 PHE 74 OK 45 100 - 45 - 3.0/8754=6, 7482/2.4=5...(16) HG3 LYS 51 + HB2 PHE 74 OK 30 100 - 30 - 8730/1.8=4, 8757/2.4=3...(13) HG2 LYS 51 - HB2 PHE 74 OK 30 100 - 30 - 8730/1.8=4, 8757/2.4=3...(13) QD2 LEU 20 - HB2 PHE 74 OK 27 100 - 27 - 7414/4.4=6, 7415/2.4=4...(8) QD1 LEU 17 - HB2 PHE 74 OK 19 76 - 24 - 7331=6, 2.1/7333=5...(7) Peak 8753 from cnoeabs.peaks (0.59, 2.76, 40.31 ppm; 3.78 A): 3 out of 3 assignments used, quality = 0.90: QD1 ILE 38 + HB2 PHE 74 OK 79 96 - 83 - 7904/1.8=23, 7903=21...(22) QD1 LEU 35 + HB2 PHE 74 OK 31 97 - 32 - ~7805=4, 7808/2.4=4...(12) QG1 VAL 67 + HB2 PHE 74 OK 29 100 - 29 - 8564=7, 8747/3.8=4...(10) Peak 8754 from cnoeabs.peaks (0.42, 2.76, 40.31 ppm; 5.54 A): 2 out of 2 assignments used, quality = 0.95: QB ALA 57 + HB2 PHE 74 OK 91 99 - 91 - 8748/3.8=37, 8749/3.0=30...(18) QG2 ILE 22 + HB2 PHE 74 OK 43 65 - 65 - 9043/2.4=9, 8732/1.8=9...(18) Peak 8755 from cnoeabs.peaks (1.07, 7.15, 131.36 ppm; 4.56 A): 4 out of 4 assignments used, quality = 0.84: QG1 VAL 53 + QD PHE 74 OK 46 71 - 66 - 8254=13, 8225/2.4=12...(12) HB2 LEU 35 + QD PHE 74 OK 43 99 - 43 - ~7804=11, 3.1/7805=8...(10) QD2 LEU 29 + QD PHE 74 OK 31 60 - 51 - 8762/2.2=13, 2.1/7615=11...(11) QG2 VAL 50 + QD PHE 74 OK 25 100 - 25 - 2.1/8145=8, 8727/2.4=4...(4) Peak 8756 from cnoeabs.peaks (0.91, 7.15, 131.36 ppm; 4.97 A): 5 out of 6 assignments used, quality = 0.91: QD1 ILE 33 + QD PHE 74 OK 70 99 - 71 - 8758/2.2=19, 7706=14...(18) QG1 VAL 78 + QD PHE 74 OK 37 99 - 37 - 2599/4.5=11, 8758/2.2=5...(8) QD1 ILE 19 + QD PHE 74 OK 29 71 - 41 - 3.2/7379=9, 8758/2.2=6...(12) QG2 VAL 81 + QD PHE 74 OK 17 68 - 26 - 8758/2.2=5, 3.2/7378=4...(11) QD1 LEU 41 + QD PHE 74 OK 17 89 - 19 - 1422/4.5=5, 8776/4.5=4 QD1 LEU 62 - QD PHE 74 lone 5 68 - 8 - 8776/4.5=1, 3.9/8736=1 Peak 8757 from cnoeabs.peaks (0.76, 7.15, 131.36 ppm; 5.07 A): 5 out of 6 assignments used, quality = 1.00: QG2 ILE 38 + QD PHE 74 OK 91 97 - 93 - 7888/2.4=25, 7887/2.4=22...(24) QD1 ILE 22 + QD PHE 74 OK 65 100 - 65 - 7482=11, 3.2/7479=9...(18) QD2 LEU 20 + QD PHE 74 OK 49 98 - 50 - 7414/2.2=13, ~7418=10...(14) HG3 LYS 51 + QD PHE 74 OK 47 99 - 48 - 7414/2.2=7, 8752/2.4=6...(15) HG2 LYS 51 + QD PHE 74 OK 47 98 - 48 - 7414/2.2=7, 8752/2.4=6...(15) QD1 LEU 17 - QD PHE 74 OK 28 85 - 33 - 7331/2.4=7, ~7333=5...(11) Peak 8758 from cnoeabs.peaks (0.92, 7.24, 131.30 ppm; 4.87 A): 4 out of 6 assignments used, quality = 0.78: QD1 ILE 33 + QE PHE 74 OK 61 99 - 62 - 8756/2.2=15, 7706/2.2=12...(15) QD1 ILE 19 + QE PHE 74 OK 20 65 - 30 - 8756/2.2=6, ~7379=5...(10) QG1 VAL 78 + QE PHE 74 OK 18 99 - 18 - 8756/2.2=8, 8231/8253=3 QG2 VAL 81 + QE PHE 74 OK 15 73 - 20 - ~8764=4, 8756/2.2=4...(7) QD1 LEU 41 - QE PHE 74 poor 9 85 - 11 - 8756/2.2=3, 1422/6.5=3 QD1 LEU 62 - QE PHE 74 lone 3 63 - 4 - 8756/2.2=1 Peak 8759 from cnoeabs.peaks (2.07, 7.15, 128.39 ppm; 5.52 A): 0 out of 10 assignments used, low quality = 0.40: QE MET 27 - HZ PHE 74 OK 40 78 - 51 - 7564/2.2=20, 7565/3.8=10...(11) HB2 MET 82 - HZ PHE 74 lone 7 90 - 8 - HB3 PRO 43 - HZ PHE 74 lone 6 100 - 6 - HB2 GLU 72 - HZ PHE 74 lone 6 73 - 8 - 4.6/8735=3, ~9006=2 HB3 GLU 13 - HZ PHE 74 lone 5 95 - 5 - HB2 LYS 80 - HZ PHE 74 lone 5 68 - 7 - 8877/8764=1 HG2 PRO 43 - HZ PHE 74 lone 5 97 - 5 - HB3 LYS 26 - HZ PHE 74 lone 4 73 - 5 - 4.0/6276=3 HB3 ARG 65 - HZ PHE 74 lone 4 93 - 4 - HG3 GLU 13 - HZ PHE 74 lone 3 100 - 3 - Peak 8760 from cnoeabs.peaks (0.75, 7.24, 131.30 ppm; 5.72 A): 4 out of 6 assignments used, quality = 0.96: QG2 ILE 38 + QE PHE 74 OK 68 95 - 72 - 7888/4.4=22, 7887/4.4=18...(12) QD1 ILE 22 + QE PHE 74 OK 55 99 - 56 - 7482/2.2=11, 3.0/8761=10...(12) QD2 LEU 20 + QE PHE 74 OK 51 96 - 54 - 2.1/7418=17, 7414=13...(11) HG3 LYS 51 + QE PHE 74 OK 43 97 - 44 - 1.8/7414=7, 7414=7...(13) HG2 LYS 51 - QE PHE 74 OK 42 96 - 44 - 1.8/7414=7, 7414=7...(13) QD1 LEU 17 - QE PHE 74 OK 30 90 - 33 - 7329/7804=8, 7331/4.4=6...(7) Peak 8761 from cnoeabs.peaks (0.42, 7.24, 131.30 ppm; 6.02 A): 2 out of 2 assignments used, quality = 0.95: QB ALA 57 + QE PHE 74 OK 91 100 - 92 - 8353=31, 8748/6.5=27...(14) QG2 ILE 22 + QE PHE 74 OK 39 63 - 62 - 9043/2.2=11, 8754/4.4=11...(13) Peak 8762 from cnoeabs.peaks (1.05, 7.24, 131.30 ppm; 4.83 A): 3 out of 3 assignments used, quality = 0.84: QD2 LEU 29 + QE PHE 74 OK 67 97 - 69 - 7612=21, 2.1/7614=16...(14) HB2 LEU 35 + QE PHE 74 OK 39 95 - 41 - 3.1/7804=19, 8755/2.2=8...(8) QG2 VAL 50 + QE PHE 74 OK 20 85 - 24 - ~8145=6, 8755/2.2=5...(5) Peak 8763 from cnoeabs.peaks (1.01, 7.15, 128.39 ppm; 4.38 A): 6 out of 6 assignments used, quality = 0.90: QD1 LEU 29 + HZ PHE 74 OK 54 90 - 60 - ~7612=13, 7615=12...(9) QD2 LEU 29 + HZ PHE 74 OK 35 71 - 50 - 7612/2.2=14, 2.1/7615=11...(9) QG2 ILE 19 + HZ PHE 74 OK 28 90 - 31 - 7379=7, 7379/3.8=6...(7) HG13 ILE 22 + HZ PHE 74 OK 27 100 - 27 - 2.1/7482=5, 2.9/7479=5...(6) HG13 ILE 38 + HZ PHE 74 OK 24 76 - 32 - 2.1/7868=7, 7893/5.8=7...(6) QG1 VAL 50 + HZ PHE 74 OK 15 81 - 18 - 8145/3.8=4, 8145=4, ~8762=3 Peak 8764 from cnoeabs.peaks (0.94, 7.15, 128.39 ppm; 5.57 A): 3 out of 3 assignments used, quality = 0.82: QG1 VAL 69 + HZ PHE 74 OK 68 97 - 70 - 8641/2.2=21, 8642/3.8=14...(12) QG2 VAL 81 + HZ PHE 74 OK 28 100 - 28 - 8641/2.2=4, 3.2/7378=4...(9) QG1 VAL 81 + HZ PHE 74 OK 24 87 - 27 - ~8758=4, ~8641=4...(9) Peak 8765 from cnoeabs.peaks (0.76, 7.15, 128.39 ppm; 6.50 A): 5 out of 6 assignments used, quality = 0.99: QG2 ILE 38 + HZ PHE 74 OK 74 99 - 75 - 7888/5.8=22, 7887/5.8=18...(13) QD1 ILE 22 + HZ PHE 74 OK 63 100 - 63 - 7482/3.8=11, 7482=10...(11) QD2 LEU 20 + HZ PHE 74 OK 52 100 - 53 - ~7418=15, 7414/2.2=14...(10) HG3 LYS 51 + HZ PHE 74 OK 46 100 - 46 - 7414/2.2=7, ~7414=7...(12) HG2 LYS 51 + HZ PHE 74 OK 46 100 - 46 - 7414/2.2=7, ~7414=7...(12) QD1 LEU 17 - HZ PHE 74 OK 20 76 - 26 - 7331/5.8=5, 8760/2.2=5...(6) Peak 8767 from cnoeabs.peaks (1.95, 3.13, 40.31 ppm; 6.18 A): 3 out of 36 assignments used, quality = 0.96: HB VAL 69 + HB2 ASP 73 OK 77 94 - 82 - 4.4/8654=28, 3.0/8625=25...(10) HB VAL 69 + HB3 PHE 74 OK 69 97 - 71 - 3.0/8625=19, 2.1/8622=18...(9) HG2 GLU 75 + HB3 PHE 74 OK 42 97 - 44 - 8774/4.6=28...(3) HB2 GLU 75 - HB3 PHE 74 OK 33 85 - 39 - 4.0/7040=27, 8745/3.8=6...(4) HB ILE 19 - HB3 PHE 74 OK 27 63 - 43 - ~7379=9, ~7378=5...(14) HG2 GLU 75 - HB2 ASP 73 OK 27 94 - 29 - 5.0/7040=16, 8781/7904=6 HB VAL 81 - HB3 PHE 74 OK 27 83 - 32 - 2.1/8622=4, ~7648=4...(9) HB2 LYS 21 - HB3 PHE 74 OK 26 63 - 42 - ~475=9, 2.9/8726=6...(13) HG3 PRO 11 - HB3 PHE 74 OK 24 100 - 24 - 7047/4.6=3, ~2465=3...(10) HG12 ILE 19 - HB3 PHE 74 OK 24 60 - 40 - ~7379=8, 2491/4.6=8...(11) HB2 GLU 75 - HB2 ASP 73 OK 22 81 - 27 - 4.0/7040=19, 8745/4.4=5 HB3 LYS 80 - HB2 ASP 73 OK 22 96 - 23 - 2321/8654=3, 2317/8625=2...(7) HB VAL 81 - HB2 ASP 73 OK 21 79 - 27 - ~8729=7, ~8721=5...(8) HB3 LYS 80 - HB3 PHE 74 OK 13 98 - 13 - 2321/8654=2, 2317/8625=2 HB2 LYS 21 - HB2 ASP 73 OK 12 60 - 20 - 8745/4.4=3, 2.9/8726=3...(9) HB3 ARG 63 - HB3 PHE 74 OK 12 73 - 16 - 8745/3.8=2, ~2465=1...(7) HB2 ARG 65 - HB2 ASP 73 OK 12 99 - 12 - ~8532=3, 3.0/2472=2 HB2 ARG 63 - HB3 PHE 74 OK 12 71 - 16 - 8745/3.8=2, ~2465=1...(7) HB2 ARG 65 - HB3 PHE 74 OK 12 100 - 12 - ~2463=2, 3.0/2472=2, 8745/3.8=1 HG3 PRO 11 - HB2 ASP 73 lone 9 98 - 9 - 8745/4.4=1 HB3 ARG 63 - HB2 ASP 73 poor 8 70 - 11 - 8745/4.4=2, ~8495=1, ~8494=1 HB2 ARG 63 - HB2 ASP 73 poor 8 68 - 11 - 8745/4.4=1, ~8495=1, ~8494=1 HB ILE 19 - HB2 ASP 73 poor 7 60 - 12 - 8745/4.4=2, ~8721=2, 3.0/8720=1 HG12 ILE 19 - HB2 ASP 73 poor 6 57 - 11 - 8745/4.4=2, 2491/7040=2 HB3 ARG 36 - HB2 ASP 73 poor 6 60 - 10 - ~8721=3, 3.0/8720=1, ~8722=1 HG3 PRO 43 - HB3 PHE 74 lone 6 100 - 6 - HG2 GLU 13 - HB3 PHE 74 lone 6 92 - 6 - HG3 PRO 43 - HB2 ASP 73 lone 5 99 - 5 - HB3 ARG 36 - HB3 PHE 74 lone 5 63 - 8 - 3.0/8720=1 HG2 GLU 13 - HB2 ASP 73 lone 4 89 - 5 - QE MET 59 - HB3 PHE 74 lone 4 89 - 5 - HB2 GLU 13 - HB3 PHE 74 lone 4 68 - 6 - QE MET 59 - HB2 ASP 73 lone 3 85 - 4 - HB3 HIS 4 - HB3 PHE 74 lone 3 76 - 4 - HB2 GLU 13 - HB2 ASP 73 lone 3 65 - 4 - HB3 HIS 4 - HB2 ASP 73 lone 3 73 - 4 - Peak 8768 from cnoeabs.peaks (3.75, 4.03, 62.62 ppm; 4.77 A): 4 out of 12 assignments used, quality = 0.95: HA ALA 57 + HA PHE 74 OK 80 97 - 82 - 2.1/8749=30, ~8748=24...(15) HA GLU 75 + HA PHE 74 OK 47 78 - 60 - ~7030=18, ~7037=14...(8) HA VAL 81 + HA PHE 74 OK 33 92 - 35 - 3.2/7648=3, 7377/3.0=3...(14) HA ALA 57 + HA THR 30 OK 32 93 - 34 - 2.1/8749=11, 8342=5...(8) HA ILE 19 - HA PHE 74 OK 27 97 - 28 - 7044/3.6=5, 7378/3.7=5...(9) HA LEU 35 - HA THR 30 OK 26 97 - 27 - ~7675=9, ~6359=5...(6) HA VAL 81 - HA THR 30 OK 22 87 - 25 - 3.6/7155=3, 3.2/7648=3...(9) HA LEU 35 - HA PHE 74 OK 17 100 - 17 - ~8727=4, 8720/3.0=3...(6) HA ILE 19 - HA THR 30 OK 14 92 - 15 - 4.0/7647=3, ~6358=3 HA GLU 75 - HA THR 30 OK 13 73 - 18 - 3.0/2460=6, 8785/3.2=3...(5) HA ARG 36 - HA PHE 74 OK 10 100 - 10 - 7044/3.6=1, 1880/8749=1 HA ARG 36 - HA THR 30 lone 9 97 - 9 - ~7661=1 Peak 8769 from cnoeabs.peaks (7.28, 3.73, 60.58 ppm; 5.88 A): 2 out of 4 assignments used, quality = 0.84: H ALA 79 + HA GLU 75 OK 78 99 - 79 - 4.3/8785=25, 4.6/2488=17...(17) H ILE 33 + HA GLU 75 OK 25 85 - 30 - 6390/3.6=6, 5.0/8778=3...(10) HE ARG 63 - HA GLU 75 lone 9 97 - 9 - HD22 ASN 28 - HA GLU 75 poor 8 73 - 10 - ~7039=4, 7596/8779=2 Peak 8771 from cnoeabs.peaks (3.94, 1.96, 37.45 ppm; 4.78 A): 6 out of 7 assignments used, quality = 0.89: HA ARG 16 + HG2 GLU 75 OK 62 100 - 63 - 8715/1.8=14, 2404/5.0=9...(21) HA GLU 72 + HG2 GLU 75 OK 28 99 - 28 - 2404/5.0=8, 8715/1.8=8...(6) HA LEU 17 + HG2 GLU 75 OK 28 92 - 30 - 8772/1.8=5, 7350/5.0=4...(11) HA LYS 37 + HG2 GLU 75 OK 22 100 - 22 - 7034/5.0=4, 8772/1.8=4...(5) HA GLU 49 + HG2 GLU 75 OK 20 83 - 24 - 3.0/9007=6, 8772/1.8=5...(7) HA CYS 54 + HG2 GLU 75 OK 13 81 - 16 - 8772/1.8=3, 7034/5.0=3...(7) HB2 SER 46 - HG2 GLU 75 lone 1 60 - 2 - Peak 8772 from cnoeabs.peaks (3.95, 2.57, 37.45 ppm; 4.68 A): 6 out of 6 assignments used, quality = 0.89: HA ARG 16 + HG3 GLU 75 OK 57 87 - 65 - 8715=16, 8771/1.8=11...(18) HA GLU 72 + HG3 GLU 75 OK 31 99 - 31 - 8715=9, 2404/5.0=8...(7) HA LEU 17 + HG3 GLU 75 OK 27 100 - 27 - 8771/1.8=5, 7350/5.0=4...(8) HA GLU 49 + HG3 GLU 75 OK 23 100 - 23 - 3.0/9008=5, ~9007=4...(7) HA LYS 37 + HG3 GLU 75 OK 20 96 - 21 - 7034/5.0=4, 8771/1.8=4...(6) HA CYS 54 + HG3 GLU 75 OK 16 99 - 16 - 8263/3.0=3, 7034/5.0=3...(7) Peak 8774 from cnoeabs.peaks (8.62, 1.96, 37.45 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.93: * H GLU 75 + HG2 GLU 75 OK 89 100 - 89 - 5.0=54, 7048/1.8=34...(11) H VAL 78 + HG2 GLU 75 OK 36 83 - 44 - 2513/1.8=11, 2481/4.1=8...(9) Peak 8775 from cnoeabs.peaks (2.82, 1.97, 28.82 ppm; 5.11 A): 4 out of 6 assignments used, quality = 0.82: HB3 ASP 18 + HG12 ILE 19 OK 59 93 - 64 - 323/4.8=28, ~7369=14...(12) HB3 ASP 18 + HB2 GLU 75 OK 24 99 - 25 - 4.5/351=6, 7355=4...(9) HB3 ASP 18 + HB2 GLU 14 OK 24 81 - 30 - 7355=4, 3.0/310=4...(11) HE2 LYS 37 + HG12 ILE 19 OK 22 87 - 24 - 7834/2.1=7, 6144/4.8=4...(8) HE2 LYS 37 - HB2 GLU 75 lone 6 95 - 6 - 6.5/2490=1 HE2 LYS 37 - HB2 GLU 14 lone 3 75 - 4 - Peak 8778 from cnoeabs.peaks (0.89, 3.73, 60.58 ppm; 3.71 A): 5 out of 7 assignments used, quality = 0.93: QG1 VAL 78 + HA GLU 75 OK 57 87 - 65 - 2.1/8785=19, 8838=13...(15) QD1 ILE 19 + HA GLU 75 OK 54 100 - 54 - 368=6, 8786/4.1=5...(25) QD1 LEU 41 + HA GLU 75 OK 41 99 - 42 - 7978=9, 7976/4.1=5...(15) QD2 LEU 41 + HA GLU 75 OK 27 83 - 33 - 2.1/7978=8, 8782/4.1=3...(14) QD1 ILE 33 + HA GLU 75 OK 19 87 - 21 - 8776/3.0=2, 5.0/8769=2...(7) QD1 LEU 62 - HA GLU 75 lone 9 100 - 9 - 8786/4.1=1, 8776/3.0=1 QD2 LEU 62 - HA GLU 75 lone 5 76 - 6 - Peak 8779 from cnoeabs.peaks (0.57, 3.73, 60.58 ppm; 4.06 A): 3 out of 3 assignments used, quality = 0.86: QD1 ILE 38 + HA GLU 75 OK 78 100 - 79 - 7871/3.0=23, 8781/4.1=19...(19) QD1 LEU 35 + HA GLU 75 OK 22 76 - 29 - 8777/3.0=6, 8783/4.1=3...(11) QG1 VAL 67 + HA GLU 75 OK 14 87 - 16 - 8777/3.0=6, 8781/4.1=3 Peak 8780 from cnoeabs.peaks (1.12, 2.11, 28.82 ppm; 4.23 A): 5 out of 8 assignments used, quality = 0.95: HG3 ARG 16 + HG2 ARG 16 OK 57 57 - 100 - 1.8=100 HG13 ILE 19 + HB3 GLU 75 OK 56 93 - 61 - ~8786=6, ~8778=5...(26) HG3 ARG 16 + HB3 GLU 75 OK 40 97 - 41 - 4.0/2498=5, ~8784=4...(20) HG13 ILE 19 + HG2 ARG 16 OK 32 54 - 60 - ~7390=6, 211/3.0=5...(27) HG12 ILE 33 + HG2 ARG 16 OK 31 61 - 50 - ~1032=5, 231/3.0=5...(22) QG1 VAL 53 - HG2 ARG 16 OK 18 34 - 54 - ~8957=7, 8229/3.0=6...(20) HG12 ILE 33 - HB3 GLU 75 OK 17 99 - 18 - ~8786=2, ~8778=2...(5) QG1 VAL 53 - HB3 GLU 75 OK 13 65 - 19 - 8251/4.0=6, ~9008=3...(5) Peak 8781 from cnoeabs.peaks (0.57, 1.96, 37.45 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.72: QD1 ILE 38 + HG2 GLU 75 OK 72 99 - 73 - 8783/1.8=29, 8779/4.1=16...(16) QG1 VAL 67 - HG2 GLU 75 poor 10 71 - 14 - 8783/1.8=4, 8777/5.0=3 Peak 8782 from cnoeabs.peaks (0.89, 2.57, 37.45 ppm; 4.36 A): 6 out of 7 assignments used, quality = 0.94: QD1 ILE 19 + HG3 GLU 75 OK 55 100 - 56 - 8786/1.8=12, 2.1/2496=9...(20) QD1 LEU 41 + HG3 GLU 75 OK 48 99 - 48 - 7976=12, 8786/1.8=10...(14) QG1 VAL 78 + HG3 GLU 75 OK 40 87 - 46 - 8786/1.8=10, 2.1/8784=8...(10) QD2 LEU 41 + HG3 GLU 75 OK 35 83 - 42 - 2.1/7976=10, ~8786=7...(15) QD1 ILE 33 + HG3 GLU 75 OK 19 87 - 22 - 8786/1.8=4, 8778/4.1=3...(6) QD1 LEU 62 + HG3 GLU 75 OK 13 100 - 12 - 8786/1.8=3, 8778/4.1=1 QD2 LEU 62 - HG3 GLU 75 poor 8 76 - 11 - ~8786=2, ~8480=1 Peak 8783 from cnoeabs.peaks (0.57, 2.57, 37.45 ppm; 4.06 A): 3 out of 3 assignments used, quality = 0.84: QD1 ILE 38 + HG3 GLU 75 OK 79 100 - 79 - 8781/1.8=32, 7902=28...(18) QD1 LEU 35 + HG3 GLU 75 OK 15 68 - 22 - 8779/4.1=4, 8777/5.0=4...(7) QG1 VAL 67 + HG3 GLU 75 OK 12 81 - 15 - 8781/1.8=5, 8777/5.0=3 Peak 8784 from cnoeabs.peaks (2.23, 2.57, 37.45 ppm; 4.26 A): 5 out of 9 assignments used, quality = 0.92: HB2 ARG 16 + HG3 GLU 75 OK 56 100 - 57 - 3.0/8715=9, ~8771=7...(24) HB VAL 78 + HG3 GLU 75 OK 45 100 - 45 - 2489/4.1=9, 4.0/2513=8...(12) HG2 GLN 71 + HG3 GLU 75 OK 44 100 - 45 - 1.8/9008=13, ~9007=9...(10) HB2 PRO 11 + HG3 GLU 75 OK 31 85 - 36 - 2489/4.1=5, 3.0/2514=4...(17) HB VAL 50 + HG3 GLU 75 OK 11 99 - 12 - 2489/4.1=2, 7901/8783=2, ~8162=1 HG2 GLU 72 - HG3 GLU 75 lone 7 87 - 8 - 3.9/8715=4 HB2 GLU 40 - HG3 GLU 75 lone 4 71 - 5 - HG2 GLU 40 - HG3 GLU 75 lone 3 71 - 5 - HG2 GLU 56 - HG3 GLU 75 lone 3 73 - 4 - 3.9/8992=1 Peak 8785 from cnoeabs.peaks (1.28, 3.73, 60.58 ppm; 3.90 A): 4 out of 7 assignments used, quality = 0.78: QG2 VAL 78 + HA GLU 75 OK 69 100 - 69 - 8836=15, 2605/3.0=13...(16) HG2 LYS 37 + HA GLU 75 OK 12 100 - 12 - ~8787=2, 7899/8779=1 QG2 THR 30 + HA GLU 75 OK 11 100 - 11 - ~2460=2, ~7038=1 HG2 LYS 21 + HA GLU 75 OK 11 60 - 18 - 4.7/2487=3, 466/3.6=3...(5) HD3 LYS 51 - HA GLU 75 lone 5 76 - 6 - HD2 LYS 51 - HA GLU 75 lone 5 73 - 6 - QG2 THR 70 - HA GLU 75 lone 4 89 - 4 - Peak 8786 from cnoeabs.peaks (0.90, 1.96, 37.45 ppm; 3.99 A): 5 out of 5 assignments used, quality = 0.87: QD1 ILE 19 + HG2 GLU 75 OK 48 95 - 51 - 8782/1.8=8, 8778/4.1=6...(24) QG1 VAL 78 + HG2 GLU 75 OK 42 99 - 42 - 8838/4.1=7, 4.0/8774=7...(12) QD1 LEU 41 + HG2 GLU 75 OK 41 100 - 42 - 7976/1.8=9, 7978/4.1=6...(15) QD1 ILE 33 + HG2 GLU 75 OK 16 99 - 16 - 8782/1.8=3, 8778/4.1=2...(5) QD1 LEU 62 + HG2 GLU 75 OK 11 93 - 12 - 8782/1.8=2, 8480=1 Peak 8789 from cnoeabs.peaks (6.61, 1.72, 31.87 ppm; 6.10 A): 1 out of 2 assignments used, quality = 0.86: QE TYR 60 + HB2 MET 76 OK 86 100 - 86 - 8827/4.4=43, 8793/4.2=39...(7) QE TYR 60 - HB2 LYS 26 poor 9 46 - 19 - 8403/1.8=4, 6.5/8416=2...(7) Peak 8790 from cnoeabs.peaks (6.60, 1.63, 31.87 ppm; 5.68 A): 2 out of 2 assignments used, quality = 0.84: QE TYR 60 + HB3 MET 76 OK 82 99 - 82 - 8827/4.4=39, 8793/4.2=38...(7) QE TYR 60 + HB2 LYS 51 OK 13 96 - 13 - ~8179=4, 8827/2547=2 Peak 8792 from cnoeabs.peaks (7.16, 1.79, 16.27 ppm; 4.58 A): 2 out of 6 assignments used, quality = 0.63: QD TYR 60 + QE MET 76 OK 48 99 - 48 - 2.2/8793=40, 4.5/2571=5...(5) H ARG 25 + QE MET 76 OK 30 99 - 30 - 4.0/8797=7, 6267=4...(10) QD PHE 74 - QE MET 76 lone 8 90 - 8 - ~8035=3 HD2 HIS 23 - QE MET 76 lone 5 99 - 5 - 9017/4.2=2 HZ PHE 74 - QE MET 76 lone 4 92 - 5 - H LYS 37 - QE MET 76 lone 3 68 - 5 - 5547/8793=2 Peak 8793 from cnoeabs.peaks (6.60, 1.79, 16.27 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.53: QE TYR 60 + QE MET 76 OK 53 99 - 54 - 2.2/8792=16, 8790/4.2=14...(10) Peak 8797 from cnoeabs.peaks (2.05, 1.79, 16.27 ppm; 3.31 A): 0 out of 12 assignments used, low quality = 0.38: HB2 LYS 80 - QE MET 76 OK 16 100 - 16 - 3.0/2565=3, 2636/5.3=3...(6) HB3 ARG 25 - QE MET 76 OK 14 95 - 15 - 4.0/8792=4, 652=3...(6) HB3 MET 27 - QE MET 76 OK 14 89 - 16 - 2.8/2569=4, 2.8/2569=4...(5) HG3 GLU 56 - QE MET 76 lone 7 99 - 7 - 8304/8793=5 HB3 LYS 26 - QE MET 76 lone 6 100 - 6 - 4.0/6281=1 HG LEU 41 - QE MET 76 lone 4 99 - 3 - HG2 PRO 43 - QE MET 76 lone 2 90 - 3 - HB3 PRO 43 - QE MET 76 lone 2 60 - 3 - 4.1/2571=1 HB3 ARG 65 - QE MET 76 lone 2 95 - 2 - HB3 GLU 40 - QE MET 76 lone 2 99 - 2 - HB2 GLU 72 - QE MET 76 lone 1 100 - 1 - HG3 GLU 13 - QE MET 76 lone 1 71 - 1 - Peak 8804 from cnoeabs.peaks (2.25, 4.20, 55.39 ppm; 4.47 A): 6 out of 8 assignments used, quality = 0.94: HG2 GLU 56 + HA ALA 77 OK 73 100 - 73 - 8308=15, 3.0/8829=13...(18) HB VAL 78 + HA ALA 77 OK 45 83 - 54 - 2593/3.6=13, 4.4/7104=11...(8) HB2 PRO 11 + HA ALA 77 OK 26 100 - 26 - 8814/2.1=5, 7095/3.6=3...(10) HG2 GLN 71 + HA ALA 77 OK 24 90 - 26 - ~8815=6, 8814/2.1=5...(8) HB3 MET 42 + HA ALA 77 OK 15 68 - 23 - 4.8/8052=5, 8308=3...(8) HB VAL 50 + HA ALA 77 OK 13 65 - 20 - 7095/3.6=4, ~8807=4...(6) HB2 ARG 16 - HA ALA 77 poor 8 71 - 11 - 7095/3.6=4, 8814/2.1=2 HG3 GLU 49 - HA ALA 77 lone 6 81 - 8 - ~8815=2, 8814/2.1=1 Peak 8805 from cnoeabs.peaks (0.42, 1.67, 20.50 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.63: QB ALA 57 + QB ALA 77 OK 63 100 - 63 - 8337=20, 8801/2.9=15...(13) Peak 8806 from cnoeabs.peaks (0.95, 1.67, 20.50 ppm; 4.11 A): 4 out of 4 assignments used, quality = 0.90: QG2 VAL 81 + QB ALA 77 OK 60 99 - 61 - 8904=12, 8903/8817=9...(18) QG1 VAL 81 + QB ALA 77 OK 57 93 - 61 - 2.1/8904=10, 4.0/8820=8...(21) QG1 VAL 69 + QB ALA 77 OK 34 99 - 34 - 8614/8805=11, 8904=3...(10) QG2 VAL 69 + QB ALA 77 OK 17 65 - 26 - 8616/8805=7, 2.1/8904=3...(8) Peak 8807 from cnoeabs.peaks (1.09, 1.67, 20.50 ppm; 3.42 A): 3 out of 5 assignments used, quality = 0.80: QG1 VAL 53 + QB ALA 77 OK 73 100 - 73 - 3.2/8817=21, 8228=18...(13) QG2 VAL 50 + QB ALA 77 OK 14 78 - 18 - 1639/4.9=3, 3.2/8816=2...(7) HG12 ILE 33 + QB ALA 77 OK 12 76 - 15 - 8830/3.6=3, 8799/2.9=3...(5) HG13 ILE 19 - QB ALA 77 lone 9 90 - 10 - 8830/3.6=2, 8799/2.9=2 HB2 LEU 35 - QB ALA 77 lone 3 63 - 5 - 8339/8805=2, 3.0/8818=1 Peak 8808 from cnoeabs.peaks (1.17, 1.67, 20.50 ppm; 3.89 A): 3 out of 3 assignments used, quality = 0.83: QG2 VAL 53 + QB ALA 77 OK 73 90 - 81 - 2.1/8807=27, 3.2/8817=26...(16) QG2 THR 55 + QB ALA 77 OK 25 76 - 33 - 8295=7, 2.1/2581=6...(9) HB2 LEU 17 + QB ALA 77 OK 14 99 - 14 - 8831/3.6=3, 1769/8817=2...(4) Peak 8809 from cnoeabs.peaks (1.29, 1.67, 20.50 ppm; 4.31 A): 5 out of 6 assignments used, quality = 0.87: QG2 VAL 78 + QB ALA 77 OK 61 97 - 62 - 2605/3.6=22, 8843/2.9=13...(12) HG2 LYS 37 + QB ALA 77 OK 43 96 - 45 - 1.8/8810=12, 8798/2.9=7...(16) QG2 THR 30 + QB ALA 77 OK 30 98 - 31 - 3.2/2462=5, 8798/2.9=5...(8) HD3 LYS 51 + QB ALA 77 OK 11 96 - 12 - 7097/3.6=2, 8798/2.9=2...(5) HD2 LYS 51 + QB ALA 77 OK 11 95 - 11 - 7097/3.6=2, 8798/2.9=2...(5) QG2 THR 70 - QB ALA 77 lone 5 63 - 8 - 7097/3.6=1, 8798/2.9=1 Peak 8810 from cnoeabs.peaks (1.37, 1.67, 20.50 ppm; 4.45 A): 3 out of 5 assignments used, quality = 0.66: HG3 LYS 37 + QB ALA 77 OK 37 98 - 38 - 1.8/8809=11, ~8798=5...(13) HG2 LYS 80 + QB ALA 77 OK 33 65 - 50 - ~2634=9, ~8881=7...(14) QB ALA 61 + QB ALA 77 OK 21 76 - 27 - 8453/8805=7, ~6810=5...(5) HB3 LEU 20 - QB ALA 77 lone 10 100 - 10 - 8338/8805=1, 3.0/8819=1 QB ALA 48 - QB ALA 77 lone 9 97 - 9 - 8338/8805=2, 2.1/2579=2 Peak 8811 from cnoeabs.peaks (1.81, 1.67, 20.50 ppm; 3.65 A): 5 out of 10 assignments used, quality = 0.78: HB3 GLU 56 + QB ALA 77 OK 41 71 - 59 - 4.4/8820=8, 1.8/8812=7...(18) HG2 ARG 25 + QB ALA 77 OK 26 95 - 28 - 3.9/2581=4, 4.8/8823=3...(14) HG3 ARG 25 + QB ALA 77 OK 25 90 - 28 - 3.9/2581=4, 4.8/8823=3...(14) HB2 ARG 36 + QB ALA 77 OK 19 87 - 21 - 3.0/8818=3, 1.8/8812=3...(9) QE MET 76 + QB ALA 77 OK 17 65 - 25 - 2565/4.3=5, 8793/8822=5...(8) HG2 ARG 63 - QB ALA 77 lone 9 100 - 9 - 3.9/2579=1 HB2 ARG 31 - QB ALA 77 lone 6 65 - 10 - ~7071=2, ~7081=2...(5) HB3 ARG 31 - QB ALA 77 lone 6 65 - 10 - ~7071=2, ~7081=2...(5) HB3 LYS 21 - QB ALA 77 lone 4 85 - 5 - 7081/2.9=1 HB2 ARG 66 - QB ALA 77 lone 3 71 - 4 - Peak 8812 from cnoeabs.peaks (1.92, 1.67, 20.50 ppm; 3.60 A): 5 out of 15 assignments used, quality = 0.94: HB2 GLU 56 + QB ALA 77 OK 64 100 - 64 - 1.8/8811=9, 8319=8...(19) HB VAL 81 + QB ALA 77 OK 47 97 - 49 - 2.1/8806=10, 2.1/8806=9...(16) HB3 LYS 80 + QB ALA 77 OK 38 81 - 48 - ~2634=8, 2646/2.1=7...(15) HB2 ARG 25 + QB ALA 77 OK 35 100 - 35 - 3.0/2581=5, 2.9/8811=5...(12) HB2 PRO 43 + QB ALA 77 OK 28 95 - 30 - 3.0/8816=3, ~8052=3...(12) QE MET 42 - QB ALA 77 OK 27 93 - 29 - 8008/4.9=5, 8007/8817=5...(9) HB3 ARG 36 - QB ALA 77 OK 26 100 - 26 - 1.8/8811=4, 3.0/8818=3...(8) QE MET 82 - QB ALA 77 OK 18 100 - 18 - 8919/4.9=5, 3.4/8815=2...(5) HB VAL 69 - QB ALA 77 OK 16 85 - 19 - 2.1/8806=6, 2.1/8806=3...(5) HG3 PRO 11 - QB ALA 77 OK 15 71 - 21 - 2.3/2579=3, 2.3/8814=3...(9) HB ILE 33 - QB ALA 77 OK 13 81 - 16 - 3.0/8807=3, 3.0/2579=3...(5) HB2 MET 59 - QB ALA 77 OK 13 81 - 16 - 4.6/2580=3, ~1902=2...(5) QE MET 59 - QB ALA 77 OK 10 95 - 11 - ~7080=1 HB2 ARG 65 - QB ALA 77 lone 3 63 - 5 - HB VAL 67 - QB ALA 77 lone 3 76 - 3 - Peak 8813 from cnoeabs.peaks (2.05, 1.67, 20.50 ppm; 4.33 A): 4 out of 12 assignments used, quality = 0.96: HG3 GLU 56 + QB ALA 77 OK 70 96 - 74 - 8316=12, 1.8/8814=11...(19) HB2 LYS 80 + QB ALA 77 OK 62 100 - 63 - 2634/2.1=16, ~2646=9...(16) HB3 ARG 25 + QB ALA 77 OK 38 85 - 45 - 3.0/2581=6, 2.9/8811=6...(16) HG2 PRO 43 + QB ALA 77 OK 36 97 - 37 - ~8052=6, 2.3/8816=6...(12) HB3 PRO 43 - QB ALA 77 OK 29 76 - 39 - 3.0/8816=5, ~8052=5...(13) HB3 LYS 26 - QB ALA 77 OK 23 100 - 23 - 2577/2.1=4, 4.3/6301=3...(8) HG LEU 41 - QB ALA 77 OK 14 96 - 14 - ~8800=2, 1407/2.1=2...(6) HB3 GLU 40 - QB ALA 77 OK 14 93 - 15 - 2.9/8819=3, 4.0/8820=3...(4) HB3 MET 27 - QB ALA 77 OK 10 76 - 13 - 4.0/6301=3, ~7080=2...(6) HG3 GLU 13 - QB ALA 77 poor 9 85 - 11 - 4.1/8817=4, 128/8817=3 HB3 ARG 65 - QB ALA 77 lone 7 99 - 7 - HB2 GLU 72 - QB ALA 77 lone 5 100 - 5 - Peak 8814 from cnoeabs.peaks (2.25, 1.67, 20.50 ppm; 4.31 A): 4 out of 8 assignments used, quality = 0.94: HG2 GLU 56 + QB ALA 77 OK 72 99 - 73 - 8804/2.1=12, 8317=11...(22) HB VAL 78 + QB ALA 77 OK 54 90 - 60 - 4.0/7093=19, 2.1/8809=14...(11) HG2 GLN 71 + QB ALA 77 OK 32 96 - 34 - 1.8/8815=7, 7095/3.6=5...(11) HB2 PRO 11 + QB ALA 77 OK 31 100 - 31 - 8804/2.1=4, 3.0/2579=4...(10) HB VAL 50 - QB ALA 77 OK 21 76 - 28 - 2.1/8807=6, 7095/3.6=5...(8) HB2 ARG 16 - QB ALA 77 OK 16 81 - 20 - 7095/3.6=4, 195/8817=3...(8) HB3 MET 42 - QB ALA 77 OK 14 57 - 25 - 4.8/8816=4, 8804/2.1=3...(9) HG3 GLU 49 - QB ALA 77 poor 8 71 - 11 - 3.0/8815=3, 8804/2.1=1 Peak 8815 from cnoeabs.peaks (2.47, 1.67, 20.50 ppm; 5.04 A): 2 out of 4 assignments used, quality = 0.94: HB VAL 53 + QB ALA 77 OK 89 100 - 89 - 3.0/8817=39, 2.1/8807=33...(12) HG3 GLN 71 + QB ALA 77 OK 43 100 - 44 - 1.8/8814=6, 1775/4.9=6...(13) HG2 MET 82 - QB ALA 77 OK 28 97 - 29 - 8921/4.9=10, 4.9/8820=3...(9) HB2 GLU 49 - QB ALA 77 OK 19 98 - 19 - 1768/8817=2, 8126/8806=2...(7) Peak 8816 from cnoeabs.peaks (3.44, 1.67, 20.50 ppm; 5.88 A): 3 out of 3 assignments used, quality = 0.99: HA VAL 78 + QB ALA 77 OK 96 96 - 100 - 4.9=100 HD3 PRO 43 + QB ALA 77 OK 59 99 - 59 - 8052/2.1=13, 7094/3.6=9...(21) HA VAL 50 + QB ALA 77 OK 50 100 - 50 - 7094/3.6=11, 3.2/8807=6...(15) Peak 8817 from cnoeabs.peaks (3.57, 1.67, 20.50 ppm; 3.54 A): 2 out of 2 assignments used, quality = 0.70: HA VAL 53 + QB ALA 77 OK 67 100 - 67 - 8206=18, 3.2/8807=18...(14) HA GLU 13 + QB ALA 77 OK 11 99 - 11 - 1789/8807=2, 1783/8808=2 Peak 8818 from cnoeabs.peaks (3.76, 1.67, 20.50 ppm; 3.70 A): 4 out of 7 assignments used, quality = 0.90: HA ALA 57 + QB ALA 77 OK 75 100 - 75 - 2.1/8805=37, 8331=17...(13) HA VAL 81 + QB ALA 77 OK 36 76 - 47 - 3.2/8806=8, 3.0/8820=8...(15) HA ARG 36 + QB ALA 77 OK 22 97 - 23 - 3.0/8811=3, 3.6/8823=3...(9) HA GLU 75 + QB ALA 77 OK 17 57 - 29 - 3.0/2583=7, 2488/3.6=6...(8) HA3 GLY 32 - QB ALA 77 poor 8 73 - 11 - ~7075=2, 1.8/2579=2...(5) HA ILE 19 - QB ALA 77 lone 8 85 - 10 - 4.0/8807=2, 7088/3.6=1 HA LEU 35 - QB ALA 77 lone 8 100 - 8 - 1880/8805=1 Peak 8819 from cnoeabs.peaks (3.88, 1.67, 20.50 ppm; 5.61 A): 4 out of 6 assignments used, quality = 0.94: HA GLU 56 + QB ALA 77 OK 85 100 - 85 - 3.6/8820=20, 4.8/8818=16...(21) HA2 GLY 52 + QB ALA 77 OK 40 100 - 41 - 3.6/8203=9, 8199/8817=8...(10) HA GLU 40 + QB ALA 77 OK 28 100 - 28 - ~8828=4, 3.0/8820=4...(9) HA LEU 20 + QB ALA 77 OK 11 93 - 12 - 3.0/8810=4, 378/8810=1 HA VAL 67 - QB ALA 77 lone 8 89 - 9 - ~9038=1 HA GLU 14 - QB ALA 77 lone 7 89 - 8 - 142/8808=1, 142/8808=1 Peak 8820 from cnoeabs.peaks (8.37, 1.67, 20.50 ppm; 3.90 A): 4 out of 5 assignments used, quality = 0.93: H ALA 57 + QB ALA 77 OK 80 99 - 80 - 2.9/8805=34, 8327=15...(17) H VAL 81 + QB ALA 77 OK 53 95 - 56 - 7134/2.1=8, 4.0/8806=8...(17) H MET 82 + QB ALA 77 OK 19 57 - 34 - 4.1/8806=7, 4.1/8806=7...(8) H GLU 40 + QB ALA 77 OK 16 76 - 21 - 3.0/8819=3, 8845/3.6=2...(7) H LEU 29 - QB ALA 77 lone 5 78 - 6 - Peak 8821 from cnoeabs.peaks (8.46, 1.67, 20.50 ppm; 4.95 A): 0 out of 1 assignment used, low quality = 0.14: H ASP 85 - QB ALA 77 OK 14 98 - 14 - 7229=3, 3.6/2850=3...(5) Peak 8822 from cnoeabs.peaks (6.61, 1.67, 20.50 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.81: QE TYR 60 + QB ALA 77 OK 81 100 - 81 - 8825/2.1=36, 8827/2.9=30...(12) Peak 8823 from cnoeabs.peaks (7.17, 1.67, 20.50 ppm; 4.15 A): 3 out of 6 assignments used, quality = 0.93: QD TYR 60 + QB ALA 77 OK 84 100 - 84 - 2.2/8822=37, ~8825=25...(15) H ARG 25 + QB ALA 77 OK 41 96 - 42 - 2.9/2581=6, 8824/2.1=5...(14) H LYS 37 + QB ALA 77 OK 31 81 - 39 - 5.0/8810=6, 5.0/8809=5...(12) QD PHE 74 - QB ALA 77 OK 27 81 - 34 - 3.7/2462=6, 4.5/2583=6...(10) HZ PHE 74 - QB ALA 77 OK 17 83 - 20 - 8352/8805=3, 8254/8807=3...(7) HD2 HIS 23 - QB ALA 77 lone 7 97 - 7 - 8826/2.9=1 Peak 8824 from cnoeabs.peaks (7.17, 4.20, 55.39 ppm; 5.37 A): 2 out of 6 assignments used, quality = 0.96: QD TYR 60 + HA ALA 77 OK 93 100 - 93 - 2.2/8825=50, ~8822=37...(11) H ARG 25 + HA ALA 77 OK 45 96 - 48 - 8823/2.1=10, 8826/3.0=7...(13) H LYS 37 - HA ALA 77 OK 30 81 - 37 - 8823/2.1=7, 8826/3.0=6...(10) QD PHE 74 - HA ALA 77 OK 21 81 - 26 - 4.5/2575=7, 8823/2.1=6...(7) HZ PHE 74 - HA ALA 77 OK 10 83 - 12 - 8823/2.1=4, 8826/3.0=3 HD2 HIS 23 - HA ALA 77 lone 7 97 - 7 - 8823/2.1=2, 8826/3.0=2 Peak 8825 from cnoeabs.peaks (6.60, 4.20, 55.39 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.73: QE TYR 60 + HA ALA 77 OK 73 99 - 74 - 8398=30, 8822/2.1=27...(12) Peak 8828 from cnoeabs.peaks (8.38, 4.20, 55.39 ppm; 6.26 A): 3 out of 3 assignments used, quality = 0.97: H VAL 81 + HA ALA 77 OK 84 100 - 84 - 4.6/2576=32, 7134=21...(16) H ALA 57 + HA ALA 77 OK 67 71 - 95 - ~8805=43, ~8801=30...(22) H GLU 40 + HA ALA 77 OK 37 100 - 37 - 8845/3.6=6, 7957/2.1=5...(13) Peak 8829 from cnoeabs.peaks (1.85, 4.20, 55.39 ppm; 4.83 A): 4 out of 10 assignments used, quality = 0.83: HB3 GLU 56 + HA ALA 77 OK 69 89 - 78 - 3.0/8804=12, 3.0/8309=12...(19) HB2 ARG 36 + HA ALA 77 OK 22 73 - 30 - 1.8/8306=4, ~8818=3...(10) HB3 LYS 84 + HA ALA 77 OK 20 87 - 23 - 2.9/8881=3, 2.9/8881=3...(11) HB2 GLN 71 + HA ALA 77 OK 12 71 - 18 - ~8815=5, 3.0/8804=4...(5) HB3 ARG 66 - HA ALA 77 lone 6 96 - 6 - ~7081=1 HB3 GLU 64 - HA ALA 77 lone 5 100 - 5 - HB2 LEU 29 - HA ALA 77 lone 5 99 - 5 - 870/8344=1 HG LEU 29 - HA ALA 77 lone 4 98 - 4 - 886/8344=1 HB3 GLU 72 - HA ALA 77 lone 3 81 - 4 - HB2 HIS 4 - HA ALA 77 lone 1 92 - 2 - Peak 8834 from cnoeabs.peaks (1.16, 3.42, 66.96 ppm; 3.09 A): 5 out of 6 assignments used, quality = 0.94: QG2 VAL 53 + HA VAL 78 OK 74 99 - 75 - 8223=20, 8218/3.2=11...(26) QG2 VAL 53 + HA VAL 50 OK 53 95 - 56 - 8223=15, 2.1/8224=8...(22) HB2 LEU 17 + HA VAL 50 OK 33 97 - 33 - 263/3.0=4, 4.0/1622=2...(16) QG2 THR 55 + HA VAL 78 OK 12 92 - 13 - 8295/4.9=3, 8831/3.0=2...(4) HB2 LEU 17 + HA VAL 78 OK 10 100 - 10 - 8831/3.0=2, 8808/4.9=1 QG2 THR 55 - HA VAL 50 lone 6 87 - 7 - Peak 8835 from cnoeabs.peaks (3.62, 1.28, 24.31 ppm; 4.39 A): 5 out of 5 assignments used, quality = 0.88: HA ILE 38 + QG2 VAL 78 OK 73 100 - 74 - 4.1/8860=24, 3.2/8858=20...(17) HA ILE 22 + QG2 VAL 78 OK 24 97 - 25 - 8837/2.1=4, 4.2/8858=3...(8) HA LYS 21 + QG2 VAL 78 OK 19 100 - 19 - 1327/8860=4, 8837/2.1=3 HA2 GLY 44 + QG2 VAL 78 OK 14 85 - 17 - 3.0/8843=6, 8837/2.1=4 HA2 GLY 47 + QG2 VAL 78 OK 14 68 - 20 - 8837/2.1=5, ~8095=3...(4) Peak 8836 from cnoeabs.peaks (3.72, 1.28, 24.31 ppm; 3.87 A): 4 out of 7 assignments used, quality = 0.95: HA GLU 75 + QG2 VAL 78 OK 72 99 - 73 - 8785=29, 3.0/2605=13...(16) HD2 PRO 11 + QG2 VAL 78 OK 52 100 - 52 - 8838/2.1=8, 3.0/2607=5...(21) HA VAL 81 + QG2 VAL 78 OK 52 93 - 56 - 3.2/8900=10, 8838/2.1=8...(18) HA ILE 19 + QG2 VAL 78 OK 30 87 - 34 - 4.0/8857=5, 8838/2.1=5...(12) HA ALA 39 - QG2 VAL 78 OK 21 89 - 24 - 2.9/8842=3, 7935/8848=3...(10) HA ARG 36 - QG2 VAL 78 OK 11 68 - 15 - 3.6/6472=3, 8838/2.1=1 HA2 GLY 58 - QG2 VAL 78 lone 6 87 - 7 - Peak 8837 from cnoeabs.peaks (3.63, 0.91, 22.23 ppm; 4.94 A): 5 out of 5 assignments used, quality = 0.82: HA ILE 38 + QG1 VAL 78 OK 61 100 - 61 - 8835/2.1=22, ~8858=15...(13) HA2 GLY 47 + QG1 VAL 78 OK 20 85 - 24 - ~1574=4, 8835/2.1=4...(5) HA ILE 22 + QG1 VAL 78 OK 17 89 - 19 - 8835/2.1=7, 3.0/8861=4...(4) HA2 GLY 44 + QG1 VAL 78 OK 16 96 - 17 - ~8843=6, 8835/2.1=4, 1.8/8851=1 HA LYS 21 + QG1 VAL 78 OK 15 99 - 15 - 8835/2.1=6, 7458/7897=1 Peak 8838 from cnoeabs.peaks (3.73, 0.91, 22.23 ppm; 3.74 A): 5 out of 8 assignments used, quality = 0.94: HA GLU 75 + QG1 VAL 78 OK 66 100 - 66 - 8785/2.1=19, 2489/2.1=12...(15) HA VAL 81 + QG1 VAL 78 OK 49 99 - 49 - 8836/2.1=7, ~8900=6...(18) HD2 PRO 11 + QG1 VAL 78 OK 47 97 - 49 - 2.3/8862=7, 8836/2.1=7...(20) HA ILE 19 + QG1 VAL 78 OK 29 97 - 30 - 8836/2.1=4, 330=3...(13) HA ALA 39 + QG1 VAL 78 OK 14 73 - 19 - 8836/2.1=3, 7935/8847=3...(7) HA ARG 36 - QG1 VAL 78 lone 8 85 - 9 - 8836/2.1=1, 7088/4.0=1 HA LEU 35 - QG1 VAL 78 lone 4 65 - 7 - 3.8/7793=1 HA2 GLY 58 - QG1 VAL 78 lone 3 71 - 4 - Peak 8841 from cnoeabs.peaks (8.35, 1.28, 24.31 ppm; 5.40 A): 4 out of 4 assignments used, quality = 0.90: H MET 82 + QG2 VAL 78 OK 57 87 - 66 - 4.1/8900=16, 7154/3.2=13...(15) H VAL 81 + QG2 VAL 78 OK 47 71 - 66 - 4.0/8900=17, 7113/4.3=12...(14) H ALA 57 + QG2 VAL 78 OK 41 100 - 41 - 8845/4.0=9, 6750/2.1=6...(11) H LEU 29 + QG2 VAL 78 OK 25 97 - 26 - 4.5/6362=7, 4.4/7644=7...(5) Peak 8842 from cnoeabs.peaks (8.15, 1.28, 24.31 ppm; 5.10 A): 4 out of 7 assignments used, quality = 0.92: H VAL 53 + QG2 VAL 78 OK 61 90 - 67 - 4.0/8218=21, 4.0/8230=20...(15) HE22 GLN 71 + QG2 VAL 78 OK 55 73 - 75 - 3.5/8849=10, 8706=10...(24) H ALA 39 + QG2 VAL 78 OK 40 68 - 58 - 4.3/8858=19, 3.6/8835=18...(13) H THR 30 + QG2 VAL 78 OK 29 63 - 47 - 7646/2.1=7, 3.0/913=6...(15) H HIS 23 - QG2 VAL 78 OK 19 93 - 21 - 3.6/8835=6, 6223/8835=2...(5) H SER 24 - QG2 VAL 78 OK 15 93 - 16 - 7870/8860=2, 6240/8835=2 H ALA 15 - QG2 VAL 78 OK 13 90 - 14 - 7278/2.1=2, ~7274=2...(4) Peak 8843 from cnoeabs.peaks (8.00, 1.28, 24.31 ppm; 5.32 A): 3 out of 3 assignments used, quality = 0.89: H ALA 77 + QG2 VAL 78 OK 79 100 - 79 - 7084/4.0=30, 7085/4.3=20...(13) H GLY 44 + QG2 VAL 78 OK 35 100 - 34 - 7103/4.3=7, 7091/4.0=7...(9) H TYR 60 + QG2 VAL 78 OK 17 85 - 20 - 7091/4.0=6, 7103/4.3=4...(4) Peak 8844 from cnoeabs.peaks (7.48, 1.28, 24.31 ppm; 5.20 A): 4 out of 4 assignments used, quality = 0.94: H LEU 41 + QG2 VAL 78 OK 75 100 - 76 - 7964=17, 2.9/7968=16...(16) H PHE 74 + QG2 VAL 78 OK 57 100 - 57 - 4.7/2605=13, 8747/8860=8...(18) H HIS 68 + QG2 VAL 78 OK 30 83 - 36 - 4.0/8848=6, 4.0/8848=6...(8) H GLN 83 + QG2 VAL 78 OK 23 68 - 34 - 4.6/8841=8, 4.7/8855=6...(11) Peak 8846 from cnoeabs.peaks (2.72, 0.91, 22.23 ppm; 3.72 A): 3 out of 4 assignments used, quality = 0.76: HG3 MET 82 + QG1 VAL 78 OK 66 100 - 66 - 8913=22, 1.8/8912=14...(16) HE3 LYS 51 + QG1 VAL 78 OK 15 98 - 15 - 3.0/2603=3, 3.0/2603=3...(5) HE2 LYS 51 + QG1 VAL 78 OK 15 97 - 15 - 3.0/2603=3, 3.0/2603=3...(5) HB3 ASP 85 - QG1 VAL 78 lone 2 100 - 2 - Peak 8847 from cnoeabs.peaks (2.87, 0.91, 22.23 ppm; 4.05 A): 3 out of 4 assignments used, quality = 0.84: HG3 MET 42 + QG1 VAL 78 OK 78 99 - 79 - 8027=22, 3.7/8853=21...(14) HB3 HIS 68 + QG1 VAL 78 OK 15 89 - 17 - 8848/2.1=6, ~8848=4, ~8593=3 HB2 HIS 68 + QG1 VAL 78 OK 15 87 - 17 - 8848/2.1=6, ~8848=4, ~8593=3 HB3 ASP 73 - QG1 VAL 78 lone 7 81 - 8 - 8848/2.1=3, ~8726=1 Peak 8848 from cnoeabs.peaks (2.87, 1.28, 24.31 ppm; 3.92 A): 5 out of 5 assignments used, quality = 0.86: HG3 MET 42 + QG2 VAL 78 OK 72 100 - 73 - 8847/2.1=23, 8024=17...(16) HB3 HIS 68 + QG2 VAL 78 OK 21 81 - 26 - 8847/2.1=5, 8593=4...(7) HB2 HIS 68 + QG2 VAL 78 OK 20 78 - 26 - 8593=4, 8847/2.1=4...(7) HE2 LYS 37 + QG2 VAL 78 OK 12 57 - 21 - 1264=3, 3.9/1231=2...(10) HB3 ASP 73 + QG2 VAL 78 OK 10 71 - 14 - 4.4/8844=5, 4.0/8947=2...(4) Peak 8849 from cnoeabs.peaks (2.48, 1.28, 24.31 ppm; 4.65 A): 3 out of 4 assignments used, quality = 0.99: HB VAL 53 + QG2 VAL 78 OK 86 97 - 89 - 2.1/8218=24, 2.1/8230=23...(24) HG2 MET 82 + QG2 VAL 78 OK 82 100 - 83 - ~8846=23, 8912/2.1=19...(22) HG3 GLN 71 + QG2 VAL 78 OK 77 99 - 79 - 8850/2.1=13, 1.8/2607=10...(29) HB2 GLU 49 - QG2 VAL 78 OK 21 100 - 21 - 8850/2.1=3, 3.7/8947=2...(8) Peak 8850 from cnoeabs.peaks (2.47, 0.91, 22.23 ppm; 3.69 A): 3 out of 4 assignments used, quality = 0.97: HB VAL 53 + QG1 VAL 78 OK 72 99 - 73 - 2.1/8231=17, ~8218=11...(17) HG2 MET 82 + QG1 VAL 78 OK 67 99 - 67 - 1.8/8846=24, 8912=19...(13) HG3 GLN 71 + QG1 VAL 78 OK 63 100 - 63 - 1.8/2601=9, 8849/2.1=7...(26) HB2 GLU 49 - QG1 VAL 78 OK 14 100 - 14 - 8849/2.1=2, 4.2/8172=2...(4) Peak 8851 from cnoeabs.peaks (4.04, 0.91, 22.23 ppm; 4.19 A): 4 out of 11 assignments used, quality = 0.97: HA ILE 33 + QG1 VAL 78 OK 69 100 - 69 - 1002=13, 3.0/2604=9...(21) HA ALA 79 + QG1 VAL 78 OK 63 100 - 64 - 3.0/2604=22, 2.1/8872=9...(14) HD3 PRO 11 + QG1 VAL 78 OK 59 99 - 60 - 1.8/8838=9, 2.3/8862=8...(24) HA THR 30 + QG1 VAL 78 OK 46 100 - 47 - 3.0/7646=8, 3.0/7653=6...(16) HA PHE 74 - QG1 VAL 78 OK 41 97 - 42 - 3.6/2599=10, 913/2.1=5...(15) HA2 GLY 32 - QG1 VAL 78 OK 21 92 - 23 - 3.5/2604=8, 4.9/1002=6...(5) HA ALA 48 - QG1 VAL 78 OK 16 100 - 16 - 2611/4.3=3, 8113=3...(6) HA3 GLY 44 - QG1 VAL 78 OK 10 63 - 16 - ~8843=4, 1.8/8837=4...(5) HA ARG 63 - QG1 VAL 78 lone 9 97 - 10 - 7110/4.3=1, 2.9/6848=1 HA ALA 61 - QG1 VAL 78 lone 6 71 - 9 - 7087/4.0=1, 3.6/6834=1 HB3 SER 24 - QG1 VAL 78 lone 4 73 - 6 - Peak 8852 from cnoeabs.peaks (4.04, 1.28, 24.31 ppm; 5.49 A): 5 out of 11 assignments used, quality = 1.00: HA ILE 33 + QG2 VAL 78 OK 85 100 - 85 - 3.0/7733=14, 7734=14...(25) HA ALA 79 + QG2 VAL 78 OK 81 100 - 81 - ~2604=23, ~7108=17...(16) HD3 PRO 11 + QG2 VAL 78 OK 76 99 - 77 - 1.8/8836=11, ~8838=9...(30) HA THR 30 + QG2 VAL 78 OK 67 100 - 67 - 3.0/6362=9, ~7646=8...(27) HA PHE 74 + QG2 VAL 78 OK 62 98 - 64 - 3.6/2605=17, 3.0/8844=11...(16) HA2 GLY 32 - QG2 VAL 78 OK 32 93 - 35 - 3.5/7733=13, 4.9/7734=7...(6) HA ALA 48 - QG2 VAL 78 OK 28 100 - 28 - 2611/4.3=4, 8113/2.1=4...(7) HA3 GLY 44 - QG2 VAL 78 OK 19 65 - 29 - 3.0/8843=10, 1.8/8835=5...(6) HA ARG 63 - QG2 VAL 78 OK 16 97 - 16 - 7110/4.3=2, 6.4/2610=2...(5) HA ALA 61 - QG2 VAL 78 OK 12 73 - 16 - 7087/4.0=2, 7110/4.3=1 HB3 SER 24 - QG2 VAL 78 OK 11 71 - 16 - 7529/8860=3, 4.1/8842=2 Peak 8853 from cnoeabs.peaks (4.85, 0.91, 22.23 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.75: HA MET 42 + QG1 VAL 78 OK 75 100 - 76 - 3.7/8847=23, 3.7/8029=15...(12) Peak 8854 from cnoeabs.peaks (2.73, 1.28, 24.31 ppm; 5.44 A): 5 out of 7 assignments used, quality = 0.93: HG3 MET 82 + QG2 VAL 78 OK 78 89 - 88 - 8846/2.1=28, ~8912=17...(23) HB2 PHE 74 + QG2 VAL 78 OK 35 65 - 53 - 4.6/2605=14, 3.8/8844=10...(13) HE3 LYS 51 + QG2 VAL 78 OK 27 73 - 37 - 3.7/8858=7, 3.7/8858=7...(10) HE2 LYS 51 + QG2 VAL 78 OK 26 71 - 37 - 3.7/8858=7, 3.7/8858=7...(10) HB3 ASN 28 + QG2 VAL 78 OK 13 89 - 15 - 4.3/8841=4, 7589/8860=2...(4) HE3 LYS 21 - QG2 VAL 78 poor 8 65 - 13 - 6.3/8835=3, 7903/8860=2 HB3 ASP 85 - QG2 VAL 78 lone 4 95 - 4 - Peak 8855 from cnoeabs.peaks (2.10, 1.28, 24.31 ppm; 3.96 A): 4 out of 10 assignments used, quality = 0.98: HB ILE 38 + QG2 VAL 78 OK 68 98 - 69 - 3.2/8860=25, 2.1/8858=22...(15) HB2 LEU 41 + QG2 VAL 78 OK 65 93 - 70 - 7969=12, ~8861=11...(19) HB2 MET 82 + QG2 VAL 78 OK 61 99 - 62 - ~8846=12, ~8913=8...(16) HB3 GLU 75 + QG2 VAL 78 OK 52 92 - 57 - 3.0/8785=18, 4.0/2605=10...(16) HB3 MET 82 - QG2 VAL 78 OK 43 71 - 61 - ~8846=12, ~8913=8...(15) HB3 PRO 43 - QG2 VAL 78 OK 32 78 - 41 - 3.0/2606=7, 1514/3.2=5...(13) QE MET 27 - QG2 VAL 78 OK 12 100 - 12 - HB3 GLU 13 - QG2 VAL 78 lone 9 97 - 10 - 8865/4.3=2, 8910/2.1=1 HB2 MET 27 - QG2 VAL 78 lone 5 60 - 8 - HG3 GLU 13 - QG2 VAL 78 lone 3 68 - 5 - 8865/4.3=1 Peak 8856 from cnoeabs.peaks (1.92, 1.28, 24.31 ppm; 3.89 A): 4 out of 15 assignments used, quality = 0.98: QE MET 42 + QG2 VAL 78 OK 67 97 - 69 - 8018=18, 3.3/8848=14...(17) QE MET 82 + QG2 VAL 78 OK 63 100 - 63 - 8915/2.1=12, ~8846=10...(17) HB ILE 33 + QG2 VAL 78 OK 59 89 - 67 - 3.0/8857=10, 1010/2.1=8...(23) HB VAL 81 + QG2 VAL 78 OK 51 93 - 55 - 2.1/8900=13, 2730/3.2=10...(16) HB2 PRO 43 - QG2 VAL 78 OK 39 98 - 40 - 3.0/2606=7, ~2600=5...(11) HB3 PRO 11 - QG2 VAL 78 OK 32 63 - 51 - 3.0/8836=6, 1.8/2607=6...(23) HG3 PRO 11 - QG2 VAL 78 OK 30 60 - 50 - 2.3/8836=7, 2.3/2607=5...(21) HB2 GLU 56 - QG2 VAL 78 OK 20 100 - 20 - 4.4/8841=3, 1846/2.1=2...(5) HB3 ARG 36 - QG2 VAL 78 OK 13 99 - 13 - 4.6/6472=3, 3.0/8836=1 HB VAL 67 - QG2 VAL 78 OK 10 85 - 12 - 2.1/8860=4, 4.5/8844=2 HB3 LYS 80 - QG2 VAL 78 OK 10 71 - 15 - 4.7/8841=4, 8884/4.3=2...(4) HB VAL 69 - QG2 VAL 78 poor 9 76 - 12 - 4.0/8629=3, 4.4/6954=1 HB2 ARG 25 - QG2 VAL 78 lone 8 100 - 8 - HB2 MET 59 - QG2 VAL 78 lone 6 89 - 7 - 4.6/8843=2 QE MET 59 - QG2 VAL 78 lone 6 89 - 7 - 8378/8218=1 Peak 8857 from cnoeabs.peaks (1.10, 1.28, 24.31 ppm; 3.21 A): 4 out of 4 assignments used, quality = 0.91: QG1 VAL 53 + QG2 VAL 78 OK 75 98 - 76 - 8230=23, 2.1/8218=16...(23) HG12 ILE 33 + QG2 VAL 78 OK 46 97 - 48 - 2.1/2608=8, 3.0/7735=4...(20) HG13 ILE 19 + QG2 VAL 78 OK 30 100 - 31 - 2.1/7407=4, 8830/4.0=2...(13) HG3 ARG 16 + QG2 VAL 78 OK 10 60 - 17 - 8830/4.0=2, 3.0/2607=2, 7409=1 Peak 8858 from cnoeabs.peaks (0.77, 1.28, 24.31 ppm; 3.08 A): 5 out of 5 assignments used, quality = 0.76: QG2 ILE 38 + QG2 VAL 78 OK 55 100 - 55 - 3.2/8860=15, 7882=14...(16) HG2 LYS 51 + QG2 VAL 78 OK 17 100 - 17 - 3.7/8854=1, 3.7/8854=1...(4) HG3 LYS 51 + QG2 VAL 78 OK 17 100 - 17 - 3.7/8854=1, 3.7/8854=1...(4) QD1 ILE 22 + QG2 VAL 78 OK 12 98 - 12 - 4.2/8835=2, 1329/8860=1 QD2 LEU 20 + QG2 VAL 78 OK 12 100 - 12 - 1329/8860=1, ~7440=1 Peak 8860 from cnoeabs.peaks (0.56, 1.28, 24.31 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.65: QD1 ILE 38 + QG2 VAL 78 OK 65 97 - 67 - 3.2/8858=17, 7899=13...(17) QG1 VAL 67 - QG2 VAL 78 poor 8 63 - 13 - 4.3/8844=3, 1308/8858=1 Peak 8861 from cnoeabs.peaks (1.74, 0.91, 22.23 ppm; 3.37 A): 2 out of 6 assignments used, quality = 0.70: HB3 LEU 41 + QG1 VAL 78 OK 50 100 - 51 - 1404=8, 7970/2.1=6...(16) HB2 MET 42 + QG1 VAL 78 OK 40 68 - 59 - 3.0/8853=16, 3.0/8847=14...(13) HB ILE 22 - QG1 VAL 78 poor 10 98 - 10 - 3.0/8837=2, ~8835=2, ~8858=1 HB3 LEU 62 - QG1 VAL 78 lone 8 100 - 7 - HB2 LEU 62 - QG1 VAL 78 lone 8 100 - 7 - HB2 MET 76 - QG1 VAL 78 lone 6 76 - 8 - 4.4/8800=3 Peak 8862 from cnoeabs.peaks (1.94, 0.91, 22.23 ppm; 3.52 A): 5 out of 13 assignments used, quality = 0.91: QE MET 82 + QG1 VAL 78 OK 47 85 - 55 - 3.4/8846=15, 8915=9...(14) HG3 PRO 11 + QG1 VAL 78 OK 46 99 - 46 - 2.3/8838=6, 2.3/2601=5...(21) HB VAL 81 + QG1 VAL 78 OK 39 98 - 40 - 2730/3.2=8, ~8900=7...(14) HG3 PRO 43 + QG1 VAL 78 OK 31 95 - 33 - 2.3/2600=9, 1530/3.2=5...(11) HG2 GLU 75 + QG1 VAL 78 OK 27 78 - 34 - 8786=7, 4.1/8838=6...(10) HB3 LYS 80 - QG1 VAL 78 lone 10 100 - 10 - 8884/4.3=3, 8833/4.0=2 HB2 GLU 56 - QG1 VAL 78 poor 9 81 - 11 - 1846/2.1=1 HB VAL 69 - QG1 VAL 78 lone 6 100 - 6 - HB3 ARG 36 - QG1 VAL 78 lone 6 89 - 6 - QE MET 59 - QG1 VAL 78 lone 4 99 - 4 - HB2 ARG 65 - QG1 VAL 78 lone 4 98 - 4 - HB2 ARG 25 - QG1 VAL 78 lone 3 78 - 4 - HG2 GLU 13 - QG1 VAL 78 lone 2 68 - 3 - Peak 8866 from cnoeabs.peaks (1.76, 4.03, 54.67 ppm; 4.65 A): 10 out of 20 assignments used, quality = 0.85: HG2 PRO 11 + HA ALA 79 OK 43 81 - 53 - 8869/2.1=10, 1.8/71=6...(18) HB3 GLU 49 + HA ALA 48 OK 19 76 - 25 - ~8122=8, ~8129=6...(5) HB3 LEU 41 + HA ALA 79 OK 18 83 - 21 - 1.8/2617=4, ~7108=3...(8) HG2 PRO 11 + HA ALA 48 OK 16 72 - 22 - ~8110=3, 1.8/71=2...(12) HB3 GLU 49 + HA ALA 79 OK 16 85 - 18 - 8869/2.1=4, 3.7/1578=3...(6) HB2 LEU 62 + HA ALA 48 OK 13 68 - 18 - ~8482=2, 4.0/2614=2...(10) HB3 LEU 62 + HA ALA 48 OK 12 65 - 19 - ~8482=2, 4.0/2614=2...(10) HB2 LEU 62 + HA ALA 79 OK 12 76 - 15 - 4.0/2614=3, 4.6/6849=2...(8) HB3 LEU 62 + HA ALA 79 OK 11 73 - 15 - 4.0/2614=3, 4.6/6849=2...(8) HB2 ARG 66 + HA ALA 48 OK 11 58 - 18 - 1.8/8545=2, ~8998=2...(9) HB3 LEU 41 - HA ALA 48 poor 9 74 - 12 - ~7986=3, 1.8/2617=2...(4) HB2 LYS 84 - HA ALA 48 lone 8 88 - 10 - ~8108=2, 6616/3.6=1 QE MET 76 - HA ALA 79 lone 7 71 - 10 - 8869/2.1=3, 4.2/1580=3 HB2 ARG 31 - HA ALA 79 lone 7 71 - 10 - 8869/2.1=2, ~8869=1...(4) HB3 ARG 31 - HA ALA 79 lone 7 71 - 10 - 8869/2.1=2, ~8869=1...(4) HB2 ARG 66 - HA ALA 79 lone 6 65 - 9 - 8869/2.1=1, 1.8/8545=1 HB2 LYS 84 - HA ALA 79 lone 5 96 - 5 - 8869/2.1=1 HB3 ARG 31 - HA ALA 48 lone 5 63 - 8 - 1601/3.6=2 HB2 ARG 31 - HA ALA 48 lone 5 63 - 8 - 1601/3.6=2 QE MET 76 - HA ALA 48 lone 3 63 - 4 - Peak 8868 from cnoeabs.peaks (2.23, 4.03, 54.67 ppm; 5.12 A): 4 out of 18 assignments used, quality = 0.95: HB VAL 78 + HA ALA 79 OK 71 100 - 71 - ~2604=20, 2598/3.0=20...(11) HB2 PRO 11 + HA ALA 79 OK 49 87 - 58 - ~8869=8, 7107/3.0=8...(16) HB VAL 50 + HA ALA 79 OK 41 99 - 42 - 4.4/1579=9, ~7106=6...(10) HB2 ARG 16 + HA ALA 79 OK 38 99 - 38 - 7107/3.0=6, 8871/2.1=5...(14) HB VAL 50 - HA ALA 48 OK 29 92 - 32 - 4.4/1579=13, 3.9/6625=6...(6) HG2 GLN 71 - HA ALA 79 OK 22 100 - 23 - 7107/3.0=6, 8871/2.1=2...(7) HB2 PRO 11 - HA ALA 48 OK 20 78 - 25 - 8110/2.1=3, 2.3/8866=3...(13) HB VAL 78 - HA ALA 48 OK 19 95 - 19 - 4.4/2611=4, 2.1/8113=3...(7) HG2 GLN 71 - HA ALA 48 OK 13 95 - 14 - 7009/3.6=2, 5.0/8670=1...(5) HB2 ARG 16 - HA ALA 48 OK 12 93 - 12 - 7009/3.6=2, 6646/1579=1 HB2 GLU 40 - HA ALA 79 poor 7 68 - 10 - 4.6/8874=3, 7107/3.0=1 HG2 GLU 40 - HA ALA 79 poor 7 68 - 10 - 4.9/8874=3, 7107/3.0=1, ~7952=1 HG2 GLU 56 - HA ALA 79 lone 5 76 - 7 - 7107/3.0=1 HG2 GLU 72 - HA ALA 48 lone 5 76 - 6 - 7009/3.6=3 HB2 GLU 40 - HA ALA 48 lone 4 60 - 7 - 4.6/8874=2, 7009/3.6=2 HG2 GLU 72 - HA ALA 79 lone 4 85 - 5 - HG2 GLU 40 - HA ALA 48 lone 4 60 - 6 - 4.9/8874=2, 7009/3.6=2 HG2 GLU 56 - HA ALA 48 lone 3 68 - 5 - Peak 8869 from cnoeabs.peaks (1.77, 1.47, 17.46 ppm; 4.71 A): 4 out of 20 assignments used, quality = 0.70: HG2 PRO 11 + QB ALA 79 OK 47 97 - 49 - 8866/2.1=6, 2.3/8871=6...(16) HB3 GLU 49 + QB ALA 79 OK 20 99 - 20 - 1.8/8125=4, 4.2/8147=3...(7) HG2 PRO 11 + QB ALA 39 OK 17 53 - 32 - ~7934=5, ~70=4, ~7932=3...(12) QE MET 76 + QB ALA 79 OK 15 93 - 16 - 5.3/2618=7, 2565/4.5=5 HB3 GLU 49 - QB ALA 39 poor 10 55 - 18 - 1.8/8125=3, 3.0/8121=3...(6) HB2 ARG 31 - QB ALA 79 lone 7 93 - 8 - 8866/2.1=1 HB3 ARG 31 - QB ALA 79 lone 7 93 - 8 - 8866/2.1=1 HB2 ARG 66 - QB ALA 79 lone 5 90 - 6 - HB2 LYS 84 - QB ALA 79 lone 5 100 - 5 - HB3 LYS 21 - QB ALA 39 poor 5 38 - 13 - ~6508=4, 4.0/7925=2...(4) HB3 LYS 21 - QB ALA 79 lone 4 78 - 5 - HG3 ARG 25 - QB ALA 79 lone 4 71 - 5 - HB2 LYS 84 - QB ALA 39 lone 4 57 - 6 - HG2 ARG 25 - QB ALA 79 lone 3 63 - 5 - QE MET 76 - QB ALA 39 lone 3 49 - 6 - HB3 ARG 31 - QB ALA 39 lone 2 49 - 5 - HB2 ARG 31 - QB ALA 39 lone 2 49 - 5 - HB2 ARG 66 - QB ALA 39 lone 2 46 - 4 - HG3 ARG 25 - QB ALA 39 lone 1 34 - 4 - HG2 ARG 25 - QB ALA 39 lone 1 29 - 4 - Peak 8870 from cnoeabs.peaks (1.94, 1.47, 17.46 ppm; 4.50 A): 4 out of 26 assignments used, quality = 0.93: HB3 LYS 80 + QB ALA 79 OK 70 100 - 70 - 3.0/2618=25, 2647/3.6=19...(15) HG3 PRO 11 + QB ALA 79 OK 52 99 - 53 - 1.8/8869=10, 71/2.1=6...(18) HB VAL 81 + QB ALA 79 OK 34 98 - 35 - 4.5/8909=7, 7124/3.6=6...(8) HG3 PRO 43 + QB ALA 79 OK 21 95 - 22 - ~7106=4, 3.8/8050=3...(7) HB VAL 69 - QB ALA 79 OK 18 100 - 18 - 2647/3.6=7, 2648/4.5=5...(4) QE MET 82 - QB ALA 79 OK 18 85 - 21 - 6.0/8909=5, 8914=5...(6) HG3 PRO 11 - QB ALA 39 OK 18 56 - 32 - 70/2.1=5, ~7934=4...(12) HB3 LYS 80 - QB ALA 39 OK 18 57 - 30 - 2657/3.6=5, 4.7/7143=3...(12) HG2 GLU 13 - QB ALA 79 OK 16 68 - 24 - 1.8/7260=4, 4.1/105=3...(9) HG2 GLU 75 - QB ALA 79 OK 16 78 - 20 - 5.0/8873=4, ~2617=3...(7) HB VAL 81 - QB ALA 39 OK 15 54 - 28 - 2731/3.6=5, 2.1/8898=5...(9) HB3 ARG 36 - QB ALA 39 OK 14 45 - 31 - ~1124=9, 3.0/1125=7...(7) HB2 ARG 65 - QB ALA 79 lone 10 98 - 10 - 7124/3.6=3, 2626/4.5=2 HG2 GLU 13 - QB ALA 39 poor 8 32 - 24 - 1.8/7260=6, 4.1/105=5...(8) HB3 ARG 36 - QB ALA 79 lone 7 89 - 8 - 7124/3.6=1 HB2 GLU 56 - QB ALA 79 lone 6 81 - 8 - 7124/3.6=1 HG2 GLU 75 - QB ALA 39 poor 6 38 - 17 - ~6509=2, ~7933=2...(8) HB2 ARG 25 - QB ALA 79 lone 6 78 - 8 - ~7104=1, 7124/3.6=1 HB VAL 69 - QB ALA 39 lone 5 57 - 9 - ~8618=3, ~6512=1 QE MET 59 - QB ALA 79 lone 5 99 - 5 - HB2 ARG 65 - QB ALA 39 lone 5 54 - 9 - 2149/4.5=2, 2148/2.9=1 HB2 GLU 56 - QB ALA 39 poor 5 40 - 13 - 1843/4.5=3, 1848/3.6=2, ~7934=1 QE MET 59 - QB ALA 39 lone 5 56 - 9 - 8377/4.5=4 QE MET 82 - QB ALA 39 poor 5 42 - 12 - 8914=3, 4.3/7263=1 HG3 PRO 43 - QB ALA 39 lone 3 50 - 6 - 3.8/8050=1 HB2 ARG 25 - QB ALA 39 lone 2 38 - 4 - Peak 8871 from cnoeabs.peaks (2.23, 1.47, 17.46 ppm; 4.33 A): 5 out of 18 assignments used, quality = 0.94: HB VAL 78 + QB ALA 79 OK 65 100 - 65 - 4.4/7111=19, ~2604=14...(12) HB2 PRO 11 + QB ALA 79 OK 43 92 - 47 - 2.3/8869=9, 7107/2.9=7...(15) HB2 ARG 16 + QB ALA 79 OK 33 98 - 33 - 7107/2.9=5, 8868/2.1=3...(14) HB VAL 50 + QB ALA 79 OK 31 97 - 32 - 7107/2.9=5, ~7106=4...(11) HB2 ARG 16 + QB ALA 39 OK 31 54 - 57 - 7934/2.1=7, 4.3/6106=7...(16) HG2 GLN 71 - QB ALA 79 OK 16 100 - 16 - 7107/2.9=5, 8868/2.1=2...(5) HB2 PRO 11 - QB ALA 39 OK 14 48 - 29 - 7934/2.1=5, 2.3/8869=3...(12) HB VAL 78 - QB ALA 39 OK 12 57 - 21 - ~8842=3, 7934/2.1=3...(8) HB VAL 50 - QB ALA 39 OK 11 52 - 20 - 2.1/8160=3, 2.1/8990=3...(7) HG2 GLU 40 - QB ALA 39 poor 9 28 - 31 - 1366/3.6=12, 1367/4.5=8...(5) HB2 GLU 40 - QB ALA 39 poor 7 28 - 24 - 4.0/6525=9, 3.0/7952=5...(5) HG2 GLU 56 - QB ALA 79 lone 5 83 - 6 - HB2 GLU 40 - QB ALA 79 lone 5 60 - 8 - 4.6/7965=1, 4.0/6525=1 HG2 GLU 56 - QB ALA 39 poor 5 41 - 11 - 1858/4.5=3, 7934/2.1=2 HG2 GLU 40 - QB ALA 79 lone 4 60 - 7 - 4.9/7965=1 HG2 GLN 71 - QB ALA 39 lone 3 57 - 6 - HG2 GLU 72 - QB ALA 79 lone 3 78 - 4 - HG2 GLU 72 - QB ALA 39 lone 3 38 - 7 - 6529/3.6=2, 3.9/187=1 Peak 8872 from cnoeabs.peaks (0.91, 1.47, 17.46 ppm; 4.72 A): 7 out of 12 assignments used, quality = 0.92: QG1 VAL 78 + QB ALA 79 OK 68 99 - 68 - 2604/2.9=27, 4.0/8873=13...(13) QD1 ILE 33 + QB ALA 79 OK 38 99 - 38 - 7108/2.9=9, 8113/2.1=6...(15) QG2 VAL 81 + QB ALA 79 OK 26 68 - 38 - 8907/3.6=10, 4.1/8909=8...(8) QD1 LEU 41 + QB ALA 79 OK 21 89 - 23 - 7108/2.9=7, 8113/2.1=3...(7) QG1 VAL 78 + QB ALA 39 OK 15 56 - 28 - ~8842=3, 8838/2.1=3...(9) QD1 LEU 41 + QB ALA 39 OK 11 45 - 24 - 4.8/7965=6, ~7933=3...(6) QD1 ILE 19 + QB ALA 79 OK 10 71 - 14 - 7108/2.9=4, 8113/2.1=2 QD1 LEU 62 - QB ALA 79 poor 10 68 - 14 - 4.7/2622=2, 7108/2.9=2...(6) QG2 VAL 81 - QB ALA 39 poor 9 32 - 29 - 2.1/8898=5, 4.0/7143=4...(9) QD1 ILE 19 - QB ALA 39 poor 5 34 - 14 - ~6512=2, ~150=1, 4.1/1338=1 QD1 ILE 33 - QB ALA 39 lone 4 56 - 8 - QD1 LEU 62 - QB ALA 39 lone 2 32 - 7 - 2.1/7942=1 Peak 8873 from cnoeabs.peaks (8.60, 1.47, 17.46 ppm; 5.46 A): 3 out of 4 assignments used, quality = 0.90: H VAL 78 + QB ALA 79 OK 80 100 - 80 - 7098/2.9=36, 7117/3.6=27...(10) H GLU 75 + QB ALA 79 OK 38 78 - 48 - 7105/2.9=14, ~8769=13...(10) H VAL 78 + QB ALA 39 OK 16 57 - 29 - 8845/3.6=5, 8832=4...(9) H GLU 75 - QB ALA 39 poor 9 38 - 24 - ~6504=3, ~6514=3...(8) Peak 8874 from cnoeabs.peaks (7.50, 4.03, 54.67 ppm; 5.28 A): 8 out of 8 assignments used, quality = 0.81: H GLN 83 + HA ALA 79 OK 39 100 - 39 - 4.6/2615=17, 4.7/2766=7...(7) H LEU 41 + HA ALA 79 OK 19 83 - 23 - ~7104=3, 4.0/2617=3...(6) H GLN 83 + HA ALA 48 OK 18 95 - 19 - 4.6/2615=5, 4.7/2766=4...(4) H PHE 74 + HA ALA 48 OK 17 60 - 29 - 7020/3.6=10, 4.7/1578=4...(9) H HIS 68 + HA ALA 48 OK 16 95 - 17 - 8596/2.1=4, 8582=3, 7014/3.6=1 H PHE 74 + HA ALA 79 OK 15 68 - 22 - 4.7/7038=4, ~7110=2...(9) H HIS 68 + HA ALA 79 OK 14 100 - 14 - 8582=3, 7169/2615=2, 7921/2.1=1 H LEU 41 + HA ALA 48 OK 10 74 - 14 - 7014/3.6=2, 4.0/2617=2...(5) Peak 8876 from cnoeabs.peaks (0.94, 4.09, 58.37 ppm; 4.83 A): 3 out of 6 assignments used, quality = 0.95: QG2 VAL 81 + HA LYS 80 OK 71 100 - 71 - 7151/3.6=20, 8907/2.9=18...(19) QG1 VAL 69 + HA LYS 80 OK 58 92 - 63 - 2.1/2648=9, 8877/3.0=9...(20) QG1 VAL 81 + HA LYS 80 OK 57 78 - 73 - 7151/3.6=16, ~8907=12...(20) QG2 VAL 81 - HA MET 76 OK 27 86 - 32 - 8806/4.3=11, 4.0/7139=7...(9) QG1 VAL 81 - HA MET 76 OK 17 61 - 28 - 8806/4.3=10, 4.0/7139=7...(8) QG1 VAL 69 - HA MET 76 OK 11 74 - 15 - 8806/4.3=6, 2.1/2648=2 Peak 8877 from cnoeabs.peaks (0.95, 2.05, 32.84 ppm; 4.53 A): 4 out of 4 assignments used, quality = 0.99: QG1 VAL 69 + HB2 LYS 80 OK 70 100 - 71 - 8613/3.0=9, ~8609=7...(29) QG1 VAL 81 + HB2 LYS 80 OK 70 97 - 72 - 4.0/2645=15, 8899/3.0=11...(22) QG2 VAL 81 + HB2 LYS 80 OK 70 96 - 73 - 4.0/2645=15, 8907/4.0=13...(23) QG2 VAL 69 + HB2 LYS 80 OK 51 76 - 67 - 8609/3.0=9, 2324/1.8=7...(29) Peak 8880 from cnoeabs.peaks (4.22, 1.40, 24.46 ppm; 5.31 A): 6 out of 12 assignments used, quality = 0.86: HA ALA 77 + HG2 LYS 80 OK 57 89 - 64 - 2576/5.0=20, 2634/3.0=14...(10) HA LEU 41 + HG2 LYS 80 OK 35 96 - 36 - 8881/1.8=6, 3.8/7986=6...(11) HA ALA 77 + HG2 LYS 26 OK 18 63 - 29 - 2577/2.9=4, 2574/2.9=3...(13) HA ALA 77 + HG3 LYS 26 OK 18 63 - 29 - 2577/2.9=4, 2574/2.9=3...(13) HB THR 55 + HG2 LYS 80 OK 16 68 - 24 - 2634/3.0=5, 8881/1.8=4...(6) HA SER 86 + HG2 LYS 80 OK 11 97 - 11 - 8881/1.8=3, 2634/3.0=2...(4) HA LEU 41 - HG2 LYS 26 poor 7 70 - 10 - 3.8/7986=2, 1384/2.9=1 HA LEU 41 - HG3 LYS 26 poor 7 70 - 10 - 3.8/7986=2, 1384/2.9=1 HB THR 55 - HG3 LYS 26 lone 4 46 - 9 - ~8295=3 HB THR 55 - HG2 LYS 26 lone 4 46 - 9 - ~8295=3 HA SER 86 - HG3 LYS 26 lone 2 71 - 3 - HA SER 86 - HG2 LYS 26 lone 2 71 - 3 - Peak 8881 from cnoeabs.peaks (4.21, 1.45, 24.46 ppm; 5.19 A): 6 out of 12 assignments used, quality = 0.90: HA ALA 77 + HG3 LYS 80 OK 67 98 - 69 - 2576/5.0=21, 2634/3.0=17...(12) HA LEU 41 + HG3 LYS 80 OK 31 83 - 38 - 8880/1.8=7, 2.9/7965=7...(11) HB THR 55 + HG3 LYS 80 OK 22 87 - 25 - 2634/3.0=6, 2646/3.0=5...(6) HA ALA 77 + HG3 LYS 84 OK 19 79 - 24 - 8829/2.9=5, 2574/3.0=2...(9) HA ALA 77 + HG2 LYS 84 OK 19 79 - 24 - 8829/2.9=5, 2574/3.0=2...(9) HA SER 86 + HG3 LYS 80 OK 12 100 - 12 - 2634/3.0=3, 8880/1.8=2...(4) HA LEU 41 - HG3 LYS 84 poor 7 63 - 11 - 2.9/7965=2, ~7965=2, 3.6/8009=2 HA LEU 41 - HG2 LYS 84 poor 7 63 - 11 - 2.9/7965=2, ~7965=2, 3.6/8009=2 HB THR 55 - HG2 LYS 84 lone 4 67 - 6 - 4.2/7226=1, ~8295=1 HB THR 55 - HG3 LYS 84 lone 4 67 - 6 - 4.2/7226=1, ~8295=1 HA SER 86 - HG3 LYS 84 lone 2 83 - 3 - HA SER 86 - HG2 LYS 84 lone 2 83 - 3 - Peak 8882 from cnoeabs.peaks (7.51, 4.09, 58.37 ppm; 4.65 A): 4 out of 6 assignments used, quality = 0.76: H GLN 83 + HA LYS 80 OK 48 100 - 48 - 8927=23, 8885/3.6=13...(11) H LEU 41 + HA LYS 80 OK 23 73 - 31 - 6537/3.6=8, 4.6/2633=5...(11) H GLN 83 + HA MET 76 OK 23 86 - 27 - 8927=13, 4.0/8930=3...(6) H HIS 68 + HA LYS 80 OK 22 99 - 22 - 8885/3.6=5, 8596/3.8=5...(4) H HIS 68 - HA MET 76 lone 6 84 - 7 - 8595/3.0=1 H LEU 41 - HA MET 76 lone 5 57 - 9 - 7054/3.0=2, 4.6/2633=1 Peak 8883 from cnoeabs.peaks (6.59, 1.94, 32.84 ppm; 5.59 A): 2 out of 2 assignments used, quality = 0.45: QE TYR 60 + HB3 LYS 80 OK 32 89 - 36 - 8399/3.0=8, 8403/1.8=8...(8) QE TYR 60 + HB VAL 69 OK 20 88 - 22 - ~8639=6, ~8642=5, 8404=4 Peak 8884 from cnoeabs.peaks (7.26, 1.94, 32.84 ppm; 5.48 A): 7 out of 10 assignments used, quality = 0.93: H ALA 79 + HB3 LYS 80 OK 54 68 - 80 - 7112/4.0=26, ~2618=17...(20) HD22 ASN 28 + HB VAL 69 OK 54 99 - 54 - 8634/4.0=15, ~7601=10...(9) QE PHE 74 + HB VAL 69 OK 42 76 - 56 - ~8764=16, ~8642=13...(8) H ALA 79 + HB VAL 69 OK 15 68 - 22 - 4.5/2647=8, 2.9/8870=2...(7) H ILE 33 + HB VAL 69 OK 13 100 - 13 - 8634/4.0=6, 8641/2.1=2 H ILE 33 + HB3 LYS 80 OK 10 100 - 10 - 7713/3.0=3, 7119/4.0=2 HE ARG 63 + HB3 LYS 80 OK 10 99 - 10 - 7119/4.0=2, 4.0/2654=2, ~2089=2 HD22 ASN 28 - HB3 LYS 80 lone 9 99 - 9 - 7600/8632=4, 8634/2316=2 QE PHE 74 - HB3 LYS 80 lone 6 76 - 8 - ~8759=2 HE ARG 63 - HB VAL 69 lone 4 99 - 4 - Peak 8886 from cnoeabs.peaks (8.17, 0.96, 20.57 ppm; 4.78 A): 3 out of 6 assignments used, quality = 0.95: H VAL 53 + QG1 VAL 81 OK 86 99 - 87 - 4.0/8901=22, 8202=19...(19) H GLY 52 + QG1 VAL 81 OK 49 81 - 61 - 3.0/8196=14, 3.0/8197=12...(12) H THR 30 + QG1 VAL 81 OK 35 100 - 35 - 6353/4.1=5, 7661/2.1=5...(10) HE22 GLN 71 - QG1 VAL 81 OK 32 100 - 32 - 3.5/8893=5, 8887/2.1=4...(12) H LYS 84 - QG1 VAL 81 OK 17 81 - 21 - 4.6/8936=10, 4.0/8897=2...(5) H SER 24 - QG1 VAL 81 OK 11 98 - 11 - 8887/2.1=2, 7520/2.1=1 Peak 8887 from cnoeabs.peaks (8.17, 0.94, 22.36 ppm; 4.50 A): 5 out of 12 assignments used, quality = 0.94: H VAL 53 + QG2 VAL 81 OK 77 100 - 77 - 3.0/8903=26, 4.0/8905=17...(13) H GLY 52 + QG2 VAL 81 OK 35 73 - 48 - 3.0/8197=12, 8194/2.1=8...(9) H THR 30 + QG2 VAL 81 OK 30 99 - 30 - 8886/2.1=5, 6353/4.1=5...(9) HE22 GLN 71 + QG2 VAL 81 OK 25 100 - 25 - 8886/2.1=5, 1766/8903=3...(9) H VAL 53 + QG1 VAL 69 OK 25 55 - 44 - 8202=7, 3.0/8903=7...(13) H THR 30 - QG1 VAL 69 OK 17 53 - 33 - 7675/4.0=11, 6358/2.1=5...(7) H SER 24 - QG1 VAL 69 OK 12 54 - 23 - ~9002=5, ~9000=5...(5) H GLY 52 - QG1 VAL 69 OK 11 34 - 32 - 3.0/8197=6, 3.0/8196=6...(8) H LYS 84 - QG2 VAL 81 OK 11 73 - 14 - 4.6/8936=7, 8886/2.1=3 H SER 24 - QG2 VAL 81 lone 10 99 - 10 - 8886/2.1=2 HE22 GLN 71 - QG1 VAL 69 poor 7 55 - 13 - 8633/4.0=2, 8707/2.1=2, ~8704=1 H LYS 84 - QG1 VAL 69 poor 4 34 - 12 - 4.6/8936=3, 8633/4.0=3 Peak 8889 from cnoeabs.peaks (3.96, 0.96, 20.57 ppm; 4.01 A): 6 out of 6 assignments used, quality = 0.89: HA GLU 49 + QG1 VAL 81 OK 65 100 - 65 - 8124=17, 8124/2.1=13...(12) HA CYS 54 + QG1 VAL 81 OK 31 100 - 31 - 8265=5, 8265/2.1=4...(9) HA LEU 17 + QG1 VAL 81 OK 26 99 - 26 - 3.0/8901=7, ~8905=3...(7) HA LYS 37 + QG1 VAL 81 OK 18 87 - 21 - 1191/4.0=3, 4.0/8900=2...(5) HA GLU 72 + QG1 VAL 81 OK 12 93 - 13 - 3.6/8117=2, 3.9/8894=1 HA ARG 16 + QG1 VAL 81 OK 12 73 - 16 - 3.0/8898=3, 3.0/8894=3 Peak 8890 from cnoeabs.peaks (4.59, 0.96, 20.57 ppm; 4.53 A): 3 out of 3 assignments used, quality = 0.83: HA MET 82 + QG1 VAL 81 OK 78 99 - 79 - 3.0/7161=17, ~2736=14...(18) HA ARG 66 + QG1 VAL 81 OK 13 95 - 14 - 7163/4.1=5, 3.0/8897=2...(4) HA ASN 12 + QG1 VAL 81 OK 11 97 - 12 - 7163/4.1=4, ~6015=1 Peak 8891 from cnoeabs.peaks (3.43, 0.96, 20.57 ppm; 5.02 A): 3 out of 3 assignments used, quality = 0.96: HA VAL 78 + QG1 VAL 81 OK 77 98 - 78 - 2730/2.1=18, 3.2/8900=17...(27) HD3 PRO 43 + QG1 VAL 81 OK 67 100 - 67 - 2730/2.1=14, 7154/4.1=11...(33) HA VAL 50 + QG1 VAL 81 OK 53 100 - 52 - 2730/2.1=10, 7135/4.0=7...(19) Peak 8892 from cnoeabs.peaks (3.56, 0.96, 20.57 ppm; 5.59 A): 2 out of 2 assignments used, quality = 0.96: HA VAL 53 + QG1 VAL 81 OK 94 98 - 96 - 8903/2.1=31, 3.2/8901=28...(32) HA GLU 13 + QG1 VAL 81 OK 37 99 - 37 - 8903/2.1=7, 3.0/8895=3...(15) Peak 8893 from cnoeabs.peaks (2.47, 0.96, 20.57 ppm; 4.01 A): 3 out of 4 assignments used, quality = 0.99: HB VAL 53 + QG1 VAL 81 OK 83 99 - 85 - 2.1/8901=25, ~8905=13...(25) HG2 MET 82 + QG1 VAL 81 OK 71 99 - 72 - 3.9/8890=16, 2775/4.1=15...(23) HB2 GLU 49 + QG1 VAL 81 OK 70 100 - 70 - 1.8/8897=14, 3.0/8889=12...(17) HG3 GLN 71 - QG1 VAL 81 OK 32 100 - 32 - 8212=3, 3.5/8886=3...(13) Peak 8894 from cnoeabs.peaks (2.20, 0.96, 20.57 ppm; 4.02 A): 6 out of 8 assignments used, quality = 0.88: HG2 GLU 49 + QG1 VAL 81 OK 62 100 - 63 - 8128=14, 3.0/8897=11...(11) HB VAL 78 + QG1 VAL 81 OK 30 71 - 42 - 2.1/8900=14, 3.0/8891=8...(10) HB VAL 50 + QG1 VAL 81 OK 18 87 - 21 - 3.0/8891=6, ~2730=4...(4) HB2 GLU 40 + QG1 VAL 81 OK 18 100 - 18 - 1351/4.0=6, 4.0/2737=4...(4) HG2 GLU 40 + QG1 VAL 81 OK 17 100 - 16 - 1366/4.0=6, 4.9/2737=3 HB2 ARG 16 + QG1 VAL 81 OK 16 83 - 19 - 1.8/8898=4, 3.0/8889=2...(5) HG2 GLN 71 - QG1 VAL 81 poor 9 60 - 15 - 1.8/8893=5, 3.5/8886=3...(5) HG2 GLU 72 - QG1 VAL 81 lone 7 99 - 7 - 3.9/8889=2 Peak 8895 from cnoeabs.peaks (2.11, 0.96, 20.57 ppm; 4.61 A): 4 out of 9 assignments used, quality = 0.95: HB2 MET 82 + QG1 VAL 81 OK 67 90 - 74 - 3.0/8890=25, 4.0/7161=14...(16) HB3 MET 82 + QG1 VAL 81 OK 67 89 - 75 - 3.0/8890=25, 4.0/7161=14...(15) QE MET 27 + QG1 VAL 81 OK 30 97 - 31 - 7582/8340=5, 7581=4...(10) HB3 PRO 43 + QG1 VAL 81 OK 30 57 - 53 - 3.0/8891=10, ~2730=7...(26) HB ILE 38 - QG1 VAL 81 OK 26 100 - 26 - 1293/3.2=3, ~7889=2...(11) HB3 GLU 13 - QG1 VAL 81 OK 24 85 - 28 - 3.0/8892=7, 2758/4.1=4...(9) HB3 GLU 75 - QG1 VAL 81 OK 20 99 - 20 - 3.0/2738=3, 7165/4.1=2...(7) HB2 LEU 41 - QG1 VAL 81 OK 20 99 - 20 - 7165/4.1=3, 7969/8900=2...(7) HB2 MET 27 - QG1 VAL 81 OK 10 81 - 13 - 4.3/7581=3, 7165/4.1=3 Peak 8897 from cnoeabs.peaks (1.78, 0.96, 20.57 ppm; 4.05 A): 2 out of 10 assignments used, quality = 0.81: HB3 GLU 49 + QG1 VAL 81 OK 66 100 - 67 - 7686=13, 3.0/8889=12...(13) HG2 PRO 11 + QG1 VAL 81 OK 45 100 - 45 - 2.3/9010=6, 2.3/2738=5...(19) HB2 ARG 66 - QG1 VAL 81 lone 10 100 - 10 - 3.0/8890=3 HB2 LYS 84 - QG1 VAL 81 lone 10 97 - 10 - 4.0/8886=1, 2.9/8898=1 HG3 ARG 25 - QG1 VAL 81 lone 9 95 - 10 - HG2 ARG 25 - QG1 VAL 81 lone 9 90 - 9 - HB2 ARG 31 - QG1 VAL 81 lone 8 100 - 8 - HB3 ARG 31 - QG1 VAL 81 lone 8 100 - 8 - QE MET 76 - QG1 VAL 81 lone 5 100 - 5 - HB3 LYS 21 - QG1 VAL 81 lone 4 97 - 4 - Peak 8898 from cnoeabs.peaks (1.45, 0.96, 20.57 ppm; 4.58 A): 5 out of 7 assignments used, quality = 0.96: HG3 LYS 80 + QG1 VAL 81 OK 66 100 - 66 - 1.8/8899=14, 3.0/8877=9...(21) QB ALA 45 + QG1 VAL 81 OK 53 96 - 55 - 8073=21, 8073/2.1=10...(17) QB ALA 39 + QG1 VAL 81 OK 39 97 - 40 - 1342/4.0=6, 3.6/2737=6...(13) QB ALA 79 + QG1 VAL 81 OK 36 87 - 41 - 3.6/8875=10, 8909/4.1=6...(9) HB3 ARG 16 + QG1 VAL 81 OK 34 100 - 34 - 1.8/8894=4, 205/8892=3...(14) HG3 LYS 84 - QG1 VAL 81 OK 12 85 - 15 - 2.9/8897=2, 4.9/8886=2 HG2 LYS 84 - QG1 VAL 81 OK 12 85 - 15 - 2.9/8897=2, 4.9/8886=2 Peak 8899 from cnoeabs.peaks (1.39, 0.96, 20.57 ppm; 4.57 A): 6 out of 7 assignments used, quality = 0.89: HG2 LYS 80 + QG1 VAL 81 OK 63 98 - 64 - 1.8/8898=10, 3.0/8877=9...(20) QB ALA 61 + QG1 VAL 81 OK 39 100 - 39 - 8442=5, 2.9/8446=5...(12) QB ALA 48 + QG1 VAL 81 OK 18 99 - 18 - 3.7/8117=5, 8122/8889=2...(5) HG2 LYS 26 + QG1 VAL 81 OK 18 87 - 20 - 7142/4.0=4, 7400/3.2=2...(6) HG3 LYS 26 + QG1 VAL 81 OK 18 87 - 20 - 7142/4.0=4, 7400/3.2=2...(6) HB3 LEU 20 + QG1 VAL 81 OK 11 89 - 13 - ~7423=1, 8122/8889=1 HG3 LYS 37 - QG1 VAL 81 poor 9 65 - 14 - 1.8/8900=5, 4.0/8889=3...(4) Peak 8900 from cnoeabs.peaks (1.27, 0.96, 20.57 ppm; 4.67 A): 4 out of 7 assignments used, quality = 0.83: QG2 VAL 78 + QG1 VAL 81 OK 68 100 - 68 - 3.2/8891=11, ~2730=9...(22) QG2 THR 30 + QG1 VAL 81 OK 23 100 - 23 - 4.0/8886=4, 8660=3...(7) HG2 LYS 37 + QG1 VAL 81 OK 18 100 - 18 - 4.0/8889=3, 1.8/8899=2...(6) QG2 THR 70 + QG1 VAL 81 OK 16 93 - 17 - 4.0/6951=4, 8660=3...(4) HD3 LYS 51 - QG1 VAL 81 lone 6 68 - 9 - 8018/8021=1, 8218/8901=1 HD2 LYS 51 - QG1 VAL 81 lone 5 65 - 8 - 8018/8021=1, 8218/8901=1 HG2 LYS 21 - QG1 VAL 81 lone 4 68 - 5 - Peak 8901 from cnoeabs.peaks (1.16, 0.96, 20.57 ppm; 3.39 A): 3 out of 3 assignments used, quality = 0.85: QG2 VAL 53 + QG1 VAL 81 OK 73 99 - 74 - 8215/2.1=17, 8215=15...(21) QG2 THR 55 + QG1 VAL 81 OK 26 95 - 28 - 8905/2.1=6, 8896/4.0=3...(6) HB2 LEU 17 + QG1 VAL 81 OK 25 100 - 25 - 8905/2.1=5, 3.0/8889=3...(7) Peak 8902 from cnoeabs.peaks (1.14, 1.93, 32.39 ppm; 4.12 A): 4 out of 5 assignments used, quality = 0.85: QG2 VAL 53 + HB VAL 81 OK 68 89 - 77 - 8215/2.1=20, 8215/2.1=15...(19) QG2 THR 55 + HB VAL 81 OK 32 97 - 33 - 8905/2.1=6, 8293=6...(8) HB2 LEU 17 + HB VAL 81 OK 18 68 - 26 - 8905/2.1=5, 8901/2.1=5...(8) HG3 ARG 16 + HB VAL 81 OK 14 98 - 14 - ~8898=2, 8905/2.1=2...(5) HG12 ILE 33 - HB VAL 81 lone 3 65 - 4 - Peak 8903 from cnoeabs.peaks (3.57, 0.94, 22.36 ppm; 3.54 A): 3 out of 4 assignments used, quality = 0.83: HA VAL 53 + QG2 VAL 81 OK 74 100 - 75 - 8205=18, 3.2/8905=14...(27) HA VAL 53 + QG1 VAL 69 OK 19 56 - 35 - 8205=8, 3.2/8215=4...(12) HA GLU 13 + QG2 VAL 81 OK 16 100 - 16 - 8892/2.1=3, 1783/8905=2 HA GLU 13 - QG1 VAL 69 lone 4 55 - 7 - Peak 8904 from cnoeabs.peaks (1.68, 0.94, 22.36 ppm; 3.66 A): 5 out of 24 assignments used, quality = 0.81: QB ALA 77 + QG2 VAL 81 OK 55 97 - 57 - 8806=12, 8806/2.1=9...(17) HD3 LYS 80 + QG2 VAL 81 OK 34 81 - 42 - 6.0/8907=5, 3.5/8877=5...(18) HD3 LYS 80 + QG1 VAL 69 OK 17 38 - 46 - 3.5/8877=5, ~8609=4...(23) QB ALA 77 + QG1 VAL 69 OK 15 51 - 28 - 8806=7, 8805/8340=4...(9) HG12 ILE 22 + QG2 VAL 81 OK 12 89 - 13 - ~7399=2, ~7486=2...(6) HB2 LYS 26 - QG2 VAL 81 poor 10 97 - 10 - 7145/4.0=2, 1.8/9011=1, ~8899=1 HB2 LYS 37 - QG2 VAL 81 lone 9 97 - 10 - ~8889=2, ~8900=2 HB3 LYS 37 - QG2 VAL 81 lone 9 95 - 10 - ~8889=2, ~8900=2 HD2 LYS 26 - QG2 VAL 81 lone 7 97 - 8 - ~8899=1 HD3 LYS 26 - QG2 VAL 81 lone 7 97 - 8 - ~8899=1 HD2 LYS 84 - QG2 VAL 81 lone 5 93 - 5 - HD3 LYS 84 - QG2 VAL 81 lone 5 92 - 5 - HB2 LYS 26 - QG1 VAL 69 lone 4 50 - 9 - ~8609=1 HG3 ARG 63 - QG2 VAL 81 lone 4 87 - 5 - HD2 LYS 26 - QG1 VAL 69 lone 4 51 - 7 - ~8609=1 HD3 LYS 26 - QG1 VAL 69 lone 4 50 - 7 - ~8609=1 HB2 LYS 37 - QG1 VAL 69 lone 3 51 - 5 - HB3 LYS 37 - QG1 VAL 69 lone 2 48 - 5 - HG2 ARG 31 - QG2 VAL 81 lone 2 60 - 4 - HD2 LYS 84 - QG1 VAL 69 lone 2 47 - 3 - HD3 LYS 84 - QG1 VAL 69 lone 2 46 - 3 - HG3 ARG 63 - QG1 VAL 69 lone 1 42 - 3 - HG12 ILE 22 - QG1 VAL 69 lone 1 44 - 2 - HG2 ARG 31 - QG1 VAL 69 lone 1 27 - 2 - Peak 8905 from cnoeabs.peaks (1.15, 0.94, 22.36 ppm; 3.08 A): 4 out of 8 assignments used, quality = 0.83: QG2 VAL 53 + QG2 VAL 81 OK 69 100 - 69 - 8215=24, 8901/2.1=16...(19) QG2 THR 55 + QG2 VAL 81 OK 24 100 - 24 - 8901/2.1=6, 8902/2.1=4...(7) HB2 LEU 17 + QG2 VAL 81 OK 19 97 - 19 - 8901/2.1=5, 8896/4.0=2...(7) QG2 VAL 53 + QG1 VAL 69 OK 14 56 - 25 - 8215=7, 3.2/8903=3...(7) HG3 ARG 16 - QG2 VAL 81 lone 7 73 - 9 - 8902/2.1=2, ~8898=1 QG2 THR 55 - QG1 VAL 69 lone 5 55 - 9 - 4.0/8310=2 HB2 LEU 17 - QG1 VAL 69 lone 2 50 - 4 - HG3 ARG 16 - QG1 VAL 69 lone 1 34 - 3 - Peak 8906 from cnoeabs.peaks (4.21, 0.94, 22.36 ppm; 5.09 A): 6 out of 10 assignments used, quality = 0.90: HA ALA 77 + QG2 VAL 81 OK 63 100 - 63 - 2.1/8806=16, 7134/4.0=12...(17) HB THR 55 + QG2 VAL 81 OK 49 96 - 51 - 4.2/8310=9, 2.1/8905=8...(15) HA ALA 77 + QG1 VAL 69 OK 17 55 - 31 - 2.1/8806=9, 2646/2.1=5...(9) HA ARG 25 + QG2 VAL 81 OK 17 73 - 23 - 7134/4.0=4, 8309/8320=2...(8) HB THR 55 + QG1 VAL 69 OK 12 49 - 24 - 4.2/8310=6, ~8617=3...(7) HA LEU 41 + QG2 VAL 81 OK 11 68 - 16 - 7134/4.0=4, ~7377=2...(5) HA SER 86 - QG2 VAL 81 lone 8 100 - 8 - 7134/4.0=2 HA ARG 25 - QG1 VAL 69 poor 8 34 - 24 - ~8639=4, 2646/2.1=3...(6) HA SER 86 - QG1 VAL 69 lone 4 55 - 7 - HA LEU 41 - QG1 VAL 69 lone 3 31 - 9 - ~8608=1, 2.9/8640=1 Peak 8907 from cnoeabs.peaks (7.69, 0.94, 22.36 ppm; 5.04 A): 4 out of 4 assignments used, quality = 0.91: H LYS 80 + QG2 VAL 81 OK 82 100 - 82 - 7138/4.0=33, 7132/4.1=24...(14) H LYS 80 + QG1 VAL 69 OK 30 55 - 54 - 2647/2.1=11, 8875=10...(12) H LEU 62 + QG2 VAL 81 OK 21 83 - 25 - 7138/4.0=6, 7156/4.1=4...(5) H LEU 62 + QG1 VAL 69 OK 12 40 - 30 - 8485/2.1=8, 3.6/8442=7...(5) Peak 8910 from cnoeabs.peaks (0.92, 2.09, 29.82 ppm; 4.98 A): 4 out of 8 assignments used, quality = 0.95: QG1 VAL 78 + HB2 MET 82 OK 70 97 - 73 - 8846/2.9=29, 8912/2.9=18...(12) QG2 VAL 81 + HB2 MET 82 OK 58 81 - 73 - ~8890=19, 4.1/7164=15...(16) QD1 LEU 41 + HB2 MET 82 OK 43 78 - 55 - 8913/2.9=8, 8912/2.9=7...(22) QD1 ILE 33 + HB2 MET 82 OK 33 97 - 34 - 8912/2.9=7, 7703/4.0=6...(10) QG2 VAL 81 - HB3 GLU 13 OK 21 77 - 28 - ~8892=6, 8903/3.0=5...(8) QG1 VAL 78 - HB3 GLU 13 OK 14 94 - 15 - 4.3/8865=3, 8846/2763=2...(5) QD1 ILE 33 - HB3 GLU 13 lone 6 94 - 7 - QD1 LEU 41 - HB3 GLU 13 lone 6 75 - 8 - Peak 8911 from cnoeabs.peaks (0.92, 2.12, 29.82 ppm; 5.19 A): 4 out of 4 assignments used, quality = 0.96: QG1 VAL 78 + HB3 MET 82 OK 67 92 - 73 - 8846/2.9=28, 8912/2.9=19...(12) QG2 VAL 81 + HB3 MET 82 OK 67 89 - 75 - ~8890=20, 4.1/7165=17...(15) QD1 LEU 41 + HB3 MET 82 OK 40 68 - 58 - 8913/2.9=7, 8912/2.9=7...(22) QD1 ILE 33 + HB3 MET 82 OK 33 92 - 36 - 8912/2.9=7, 7703/4.0=7...(10) Peak 8912 from cnoeabs.peaks (0.92, 2.48, 32.25 ppm; 3.77 A): 4 out of 4 assignments used, quality = 0.88: QG1 VAL 78 + HG2 MET 82 OK 64 97 - 67 - 8846/1.8=24, 8850=15...(13) QG2 VAL 81 + HG2 MET 82 OK 43 81 - 53 - 4.1/2775=13, 2.1/8893=9...(13) QD1 ILE 33 + HG2 MET 82 OK 25 97 - 26 - 8913/1.8=5, 8915/3.4=4...(7) QD1 LEU 41 + HG2 MET 82 OK 24 78 - 31 - 8913/1.8=6, 8915/3.4=4...(11) Peak 8913 from cnoeabs.peaks (0.91, 2.71, 32.25 ppm; 3.72 A): 4 out of 6 assignments used, quality = 0.89: QG1 VAL 78 + HG3 MET 82 OK 71 100 - 71 - 8846=34, 8912/1.8=15...(16) QG2 VAL 81 + HG3 MET 82 OK 31 63 - 50 - 4.1/7167=13, 8912/1.8=10...(13) QD1 LEU 41 + HG3 MET 82 OK 28 92 - 30 - 8912/1.8=5, 8915/3.4=4...(12) QD1 ILE 33 + HG3 MET 82 OK 23 100 - 23 - 8912/1.8=6, 8915/3.4=4...(6) QD1 ILE 19 - HG3 MET 82 lone 3 76 - 4 - QD1 LEU 62 - HG3 MET 82 lone 2 73 - 3 - Peak 8914 from cnoeabs.peaks (1.46, 1.92, 15.70 ppm; 3.65 A): 4 out of 7 assignments used, quality = 0.73: QB ALA 45 + QE MET 82 OK 58 99 - 59 - 2.1/8924=24, 2.9/8925=12...(13) HB3 ARG 16 + QE MET 82 OK 17 100 - 17 - 3.0/2794=2, 1542/8924=2...(6) QB ALA 79 + QE MET 82 OK 13 96 - 13 - 8909/6.0=3, ~8112=2, 7263/4.3=1 HG3 LYS 80 + QE MET 82 OK 11 99 - 11 - 8909/6.0=2 QB ALA 39 - QE MET 82 poor 9 89 - 10 - 2.1/7932=2, 7938/4.3=1 HG3 LYS 84 - QE MET 82 lone 2 71 - 3 - HG2 LYS 84 - QE MET 82 lone 2 71 - 3 - Peak 8915 from cnoeabs.peaks (0.91, 1.92, 15.70 ppm; 4.39 A): 4 out of 6 assignments used, quality = 0.91: QG1 VAL 78 + QE MET 82 OK 73 100 - 74 - 8846/3.4=23, 8912/3.4=14...(18) QD1 LEU 41 + QE MET 82 OK 32 92 - 35 - 8913/3.4=6, 8912/3.4=5...(11) QG2 VAL 81 + QE MET 82 OK 31 63 - 49 - 4.1/2791=11, 8912/3.4=9...(12) QD1 ILE 33 + QE MET 82 OK 29 100 - 29 - 8912/3.4=5, 8913/3.4=5...(7) QD1 ILE 19 - QE MET 82 lone 5 76 - 7 - QD1 LEU 62 - QE MET 82 lone 5 73 - 6 - Peak 8916 from cnoeabs.peaks (0.95, 1.92, 15.70 ppm; 4.31 A): 3 out of 4 assignments used, quality = 0.78: QG1 VAL 81 + QE MET 82 OK 55 95 - 58 - 8890/5.4=12, 4.1/2791=11...(16) QG2 VAL 81 + QE MET 82 OK 42 98 - 43 - 4.1/2791=11, ~8893=5...(12) QG1 VAL 69 + QE MET 82 OK 16 99 - 16 - 8615/4.3=3, 7162/6.0=2 QG2 VAL 69 - QE MET 82 poor 10 68 - 14 - 8608/4.3=2, 7161/6.0=2...(4) Peak 8917 from cnoeabs.peaks (2.27, 1.92, 15.70 ppm; 4.18 A): 4 out of 6 assignments used, quality = 0.90: HB3 MET 42 + QE MET 82 OK 66 100 - 67 - 3.0/8923=31, ~8922=11...(14) HG2 MET 42 + QE MET 82 OK 53 89 - 60 - 3.7/8923=27, 8918/3.4=8...(15) HG3 GLU 49 + QE MET 82 OK 27 100 - 27 - 3.0/2795=6, 1617/3.4=5...(10) HG2 GLU 56 + QE MET 82 OK 14 87 - 16 - 1445/8923=2, 1.8/1866=1...(6) HB2 PRO 11 - QE MET 82 lone 6 76 - 8 - HG2 GLU 64 - QE MET 82 lone 3 98 - 3 - Peak 8918 from cnoeabs.peaks (2.28, 2.71, 32.25 ppm; 4.73 A): 3 out of 8 assignments used, quality = 0.91: HB3 MET 42 + HG3 MET 82 OK 66 99 - 67 - 3.0/8922=26, ~8923=17...(12) HG2 MET 42 + HG3 MET 82 OK 62 99 - 62 - 3.7/8922=24, 3.3/8014=15...(15) HG3 GLU 49 + HG3 MET 82 OK 32 96 - 34 - 1617/1.8=7, ~1610=6...(8) HG2 GLU 56 - HG3 MET 82 poor 9 60 - 16 - 8917/3.4=3, 1445/8922=2...(6) HG2 MET 76 - HG3 MET 82 lone 3 60 - 5 - 1452/8922=1 HG2 GLU 64 - HG3 MET 82 lone 3 100 - 3 - HG3 GLU 14 - HG3 MET 82 lone 1 63 - 2 - HG2 GLU 14 - HG3 MET 82 lone 1 63 - 2 - Peak 8919 from cnoeabs.peaks (3.43, 1.92, 15.70 ppm; 4.62 A): 3 out of 3 assignments used, quality = 0.96: HD3 PRO 43 + QE MET 82 OK 77 100 - 77 - 3.8/8923=32, 8921/3.4=10...(22) HA VAL 78 + QE MET 82 OK 70 100 - 70 - 3.2/8915=14, 8921/3.4=12...(18) HA VAL 50 + QE MET 82 OK 38 100 - 38 - 8921/3.4=6, 8920/3.4=5...(13) Peak 8920 from cnoeabs.peaks (3.43, 2.71, 32.25 ppm; 5.33 A): 2 out of 3 assignments used, quality = 0.97: HD3 PRO 43 + HG3 MET 82 OK 85 100 - 85 - 3.8/8922=30, 8921/1.8=16...(32) HA VAL 78 + HG3 MET 82 OK 83 99 - 85 - 3.2/8846=30, 8921/1.8=19...(20) HA VAL 50 - HG3 MET 82 OK 41 100 - 41 - 8921/1.8=9, 8919/3.4=8...(12) Peak 8921 from cnoeabs.peaks (3.43, 2.48, 32.25 ppm; 4.89 A): 3 out of 3 assignments used, quality = 0.97: HA VAL 78 + HG2 MET 82 OK 81 100 - 82 - ~8846=19, 3.2/8912=17...(22) HD3 PRO 43 + HG2 MET 82 OK 71 100 - 71 - 8919/3.4=14, 8920/1.8=14...(31) HA VAL 50 + HG2 MET 82 OK 38 99 - 38 - 8919/3.4=7, 8920/1.8=7...(12) Peak 8922 from cnoeabs.peaks (4.85, 2.71, 32.25 ppm; 5.48 A): 1 out of 1 assignment used, quality = 0.80: HA MET 42 + HG3 MET 82 OK 80 100 - 80 - 8923/3.4=43, 3.0/8918=15...(13) Peak 8923 from cnoeabs.peaks (4.85, 1.92, 15.70 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.57: HA MET 42 + QE MET 82 OK 57 100 - 57 - 8922/3.4=18, 3.0/8917=11...(14) Peak 8924 from cnoeabs.peaks (4.48, 1.92, 15.70 ppm; 4.17 A): 0 out of 3 assignments used, low quality = 0.43: HA ALA 45 - QE MET 82 OK 43 99 - 44 - 2.1/8914=22, 2.9/8925=16...(5) HA LYS 26 - QE MET 82 lone 5 96 - 5 - 1545/8914=1, 3.0/6278=1 HA HIS 23 - QE MET 82 lone 3 99 - 3 - Peak 8925 from cnoeabs.peaks (7.41, 1.92, 15.70 ppm; 4.95 A): 2 out of 3 assignments used, quality = 0.76: H ALA 45 + QE MET 82 OK 67 100 - 67 - 2.9/8924=34, 2.9/8914=23...(11) H CYS 54 + QE MET 82 OK 29 96 - 30 - 4.5/2795=6, 6701/3.4=4...(9) HE ARG 66 - QE MET 82 lone 5 71 - 7 - 6.2/2792=4 Peak 8930 from cnoeabs.peaks (4.07, 2.15, 28.03 ppm; 5.19 A): 6 out of 8 assignments used, quality = 0.73: HA LYS 80 + HB3 GLN 83 OK 24 87 - 28 - 8927/4.0=16, 8931/3.0=6...(4) HA LYS 80 + HB2 GLN 83 OK 24 87 - 28 - 8927/4.0=16, 8931/3.0=6...(4) HA MET 76 + HB2 GLN 83 OK 22 100 - 22 - 8927/4.0=9, 8931/3.0=6 HA MET 76 + HB3 GLN 83 OK 22 100 - 22 - 8927/4.0=9, 8931/3.0=6 HB3 SER 24 + HB3 GLN 83 OK 12 96 - 12 - 8927/4.0=4, 8931/3.0=3 HB3 SER 24 + HB2 GLN 83 OK 12 96 - 12 - 8927/4.0=4, 8931/3.0=3 HA3 GLY 47 - HB3 GLN 83 poor 9 87 - 10 - 8927/4.0=4, 8931/3.0=2 HA3 GLY 47 - HB2 GLN 83 poor 9 87 - 10 - 8927/4.0=4, 8931/3.0=2 Peak 8931 from cnoeabs.peaks (4.07, 2.38, 33.71 ppm; 4.91 A): 5 out of 10 assignments used, quality = 0.58: HA LYS 80 + HG2 GLN 83 OK 17 71 - 25 - 8927/5.0=11, 8930/3.0=5...(5) HA LYS 80 + HG3 GLN 83 OK 17 71 - 25 - 8927/5.0=11, 8930/3.0=5...(5) HA MET 76 + HG2 GLN 83 OK 17 99 - 17 - 8927/5.0=7, 8930/3.0=5 HA MET 76 + HG3 GLN 83 OK 17 99 - 17 - 8927/5.0=7, 8930/3.0=5 HB3 SER 24 + HG3 GLN 83 OK 10 100 - 10 - 8927/5.0=3, 8930/3.0=3 HB3 SER 24 - HG2 GLN 83 lone 10 100 - 10 - 8927/5.0=3, 8930/3.0=3 HA3 GLY 47 - HG3 GLN 83 lone 6 71 - 9 - 8927/5.0=3, 8930/3.0=2 HA3 GLY 47 - HG2 GLN 83 lone 6 71 - 8 - 8927/5.0=3, 8930/3.0=2 HA ALA 48 - HG3 GLN 83 lone 3 65 - 5 - 8874/5.0=1, 3.6/7010=1 HA ALA 48 - HG2 GLN 83 lone 3 65 - 5 - 8874/5.0=1, 3.6/7010=1 Peak 8933 from cnoeabs.peaks (1.47, 2.38, 33.71 ppm; 5.28 A): 8 out of 10 assignments used, quality = 0.85: HB3 ARG 16 + HG2 GLN 83 OK 32 89 - 37 - 8937/4.2=7, 210/3.0=5...(11) HB3 ARG 16 + HG3 GLN 83 OK 32 89 - 37 - 8937/4.2=7, 210/3.0=5...(11) HG LEU 17 + HG3 GLN 83 OK 20 81 - 25 - 283/3.0=6, 283/3.0=5...(5) HG LEU 17 + HG2 GLN 83 OK 20 81 - 25 - 283/3.0=6, 283/3.0=5...(5) QB ALA 45 + HG3 GLN 83 OK 17 99 - 17 - 8068/3.0=5, 8068/3.0=5...(4) QB ALA 45 + HG2 GLN 83 OK 17 99 - 17 - 8068/3.0=5, 8068/3.0=5...(4) QB ALA 79 + HG3 GLN 83 OK 15 100 - 15 - 4.5/8931=5, 8937/4.2=3...(4) QB ALA 79 + HG2 GLN 83 OK 15 100 - 15 - 4.5/8931=5, 8937/4.2=3...(4) HG3 LYS 80 - HG2 GLN 83 poor 10 83 - 12 - 3.8/8931=5, 8935/5.0=2 HG3 LYS 80 - HG3 GLN 83 poor 10 83 - 12 - 3.8/8931=5, 8935/5.0=2 Peak 8937 from cnoeabs.peaks (1.45, 4.25, 55.96 ppm; 4.66 A): 7 out of 7 assignments used, quality = 0.83: HB3 ARG 16 + HA GLN 83 OK 39 100 - 39 - 210/3.0=5, 210/3.0=5...(14) HG2 LYS 84 + HA GLN 83 OK 26 76 - 35 - 4.9/7204=24, 8935/3.0=4...(5) HG3 LYS 84 + HA GLN 83 OK 26 76 - 35 - 4.9/7204=24, 8935/3.0=4...(5) QB ALA 39 + HA GLN 83 OK 18 92 - 19 - 8935/3.0=4, ~7917=3...(6) QB ALA 45 + HA GLN 83 OK 17 99 - 17 - 8068/3.0=4, 8068/3.0=4...(5) QB ALA 79 + HA GLN 83 OK 15 93 - 17 - ~8874=5, 8935/3.0=4...(7) HG3 LYS 80 + HA GLN 83 OK 10 100 - 10 - 8935/3.0=4, ~7177=1 Peak 8939 from cnoeabs.peaks (4.36, 4.66, 54.13 ppm; 4.02 A): 2 out of 5 assignments used, quality = 0.65: HA LYS 84 + HA ASP 85 OK 43 98 - 44 - 2854/3.0=25, ~7220=9...(5) HB3 SER 46 + HA ASP 85 OK 39 100 - 39 - 1559=13, 1.8/1554=9...(9) HA ASP 18 - HA ASP 85 lone 3 85 - 3 - 7223/3.0=1 HB2 SER 24 - HA ASP 85 lone 3 99 - 2 - HA VAL 69 - HA ASP 85 lone 1 63 - 2 - Peak 8940 from cnoeabs.peaks (1.54, 1.95, 27.19 ppm; 4.21 A): 3 out of 5 assignments used, quality = 0.50: HG3 ARG 65 + HG3 PRO 11 OK 21 97 - 22 - 4.8/6894=2, 2.9/2159=2...(11) HG2 ARG 65 + HG3 PRO 11 OK 21 96 - 22 - 4.8/6894=2, 2.9/2159=2...(11) HD2 LYS 80 + HG3 PRO 11 OK 19 96 - 20 - 2683=3, 1.8/2694=2...(6) HG2 ARG 36 - HG3 PRO 11 lone 9 100 - 8 - HG3 ARG 36 - HG3 PRO 11 lone 9 100 - 8 - Peak 8948 from cnoeabs.peaks (2.91, 2.76, 40.31 ppm; 3.88 A): 5 out of 8 assignments used, quality = 0.86: HB3 ASP 73 + HB2 PHE 74 OK 62 93 - 66 - 1.8/2467=16, 2450/1.8=16...(15) HE2 LYS 21 + HB2 PHE 74 OK 32 100 - 32 - 519=5, 3.6/475=4...(12) HB2 CYS 54 + HB2 PHE 74 OK 20 100 - 20 - ~8256=6, 8257/2.4=5...(5) HB2 HIS 68 + HB2 PHE 74 OK 18 89 - 21 - 4.6/8627=4, 4.0/2464=4...(8) HB3 HIS 68 + HB2 PHE 74 OK 18 87 - 21 - 4.6/8627=4, 4.0/2464=4...(8) HE3 LYS 37 - HB2 PHE 74 lone 7 100 - 7 - 7023/3.8=1 HE2 LYS 80 - HB2 PHE 74 lone 6 100 - 6 - HE3 LYS 80 - HB2 PHE 74 lone 5 97 - 5 - Peak 8951 from cnoeabs.peaks (7.33, 3.06, 42.51 ppm; 4.78 A): 1 out of 2 assignments used, quality = 1.00: * HE ARG 36 + HD2 ARG 36 OK 100 100 - 100 - 2.9=100 H GLU 64 - HD2 ARG 36 OK 36 96 - 37 - 8952/1.8=11, 6866/3.6=7...(12) Peak 8952 from cnoeabs.peaks (7.33, 3.21, 42.51 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: * HE ARG 36 + HD3 ARG 36 OK 100 100 - 100 - 2.9=100 H GLU 64 - HD3 ARG 36 OK 41 96 - 43 - 8951/1.8=11, 6866/3.6=7...(15) Peak 8957 from cnoeabs.peaks (3.56, 2.96, 44.65 ppm; 4.64 A): 2 out of 2 assignments used, quality = 0.83: HA VAL 53 + HD2 ARG 16 OK 66 100 - 66 - 205/3.5=11, 3.2/7303=11...(24) * HA GLU 13 + HD2 ARG 16 OK 50 100 - 50 - 104/3.5=14, 103/6.0=14...(8) Peak 8958 from cnoeabs.peaks (7.79, 7.80, 138.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 23 + HE1 HIS 23 OK 100 100 - 100 Peak 8959 from cnoeabs.peaks (1.50, 4.42, 62.65 ppm; 3.91 A): 2 out of 3 assignments used, quality = 0.88: QB ALA 15 + HA PRO 11 OK 73 100 - 73 - 8963=45, 7274/2.3=24...(4) HG13 ILE 33 + HA PRO 11 OK 54 100 - 55 - 8565/2.3=18, ~8566=10...(13) HG LEU 17 - HA PRO 11 lone 7 97 - 7 - 7251/3.5=3, 8565/2.3=2 Peak 8960 from cnoeabs.peaks (8.11, 3.36, 37.54 ppm; 6.50 A): 4 out of 4 assignments used, quality = 0.73: H GLU 14 + HB2 ASN 12 OK 44 81 - 54 - 4.6/88=45, 4.4/7253=7...(4) H ALA 15 + HB2 ASN 12 OK 40 60 - 67 - 6069/4.3=27, ~81=22...(7) H ALA 39 + HB2 ASN 12 OK 11 85 - 13 - 6050/4.3=6, 80/3.0=2, 7259/4.0=2 H ARG 65 + HB2 ASN 12 OK 11 98 - 11 - 6049/4.3=5 Peak 8962 from cnoeabs.peaks (2.14, 3.56, 61.09 ppm; 4.51 A): 4 out of 8 assignments used, quality = 0.77: HG2 ARG 16 + HA GLU 13 OK 53 100 - 53 - 5.0/103=16, 3.0/104=15...(9) HB3 MET 82 + HA GLU 13 OK 34 83 - 41 - 1.8/114=8, ~113=5...(17) HB3 LEU 17 + HA GLU 13 OK 18 71 - 26 - 4.0/6099=9, 279/3.6=5...(4) HB3 GLU 75 + HA GLU 13 OK 10 57 - 18 - 4.1/103=3, 1.8/100=2...(4) HB3 MET 59 - HA GLU 13 lone 8 100 - 8 - 6092/103=1 HB2 MET 27 - HA GLU 13 lone 8 90 - 8 - 807/3.0=1 HB3 GLN 83 - HA GLU 13 lone 6 100 - 6 - 6092/103=1 HB2 GLN 83 - HA GLU 13 lone 6 100 - 6 - 6092/103=1 Peak 8963 from cnoeabs.peaks (4.42, 1.51, 18.34 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.66: HA PRO 11 + QB ALA 15 OK 66 100 - 66 - 8959=27, 2.3/7274=25...(4) Peak 8964 from cnoeabs.peaks (1.44, 3.95, 57.76 ppm; 3.63 A): 4 out of 16 assignments used, quality = 0.91: HB3 ARG 16 + HA LEU 17 OK 59 95 - 62 - 6106/3.0=12, ~6105=6...(22) QB ALA 39 + HA LEU 17 OK 57 100 - 58 - 7920/3.0=12, 7929=11...(12) QB ALA 39 + HA LYS 37 OK 40 84 - 48 - 7923/3.6=15, 7929=9...(8) HG LEU 35 + HA LEU 17 OK 19 78 - 24 - 8967/3.9=6, 8965/3.0=6...(7) QB ALA 45 - HA LEU 17 OK 17 78 - 21 - 8068/3.0=4, 8080/3.0=4...(6) HG LEU 35 - HA LYS 37 OK 16 59 - 27 - 7875/3.6=5, 2.1/7334=3...(9) HB3 ARG 16 - HA LYS 37 OK 15 75 - 21 - 207=2, 7875/3.6=2...(6) HG3 LYS 84 - HA LEU 17 OK 12 98 - 12 - 8965/3.0=1, 8966/3.0=1...(5) HG2 LYS 84 - HA LEU 17 OK 12 98 - 12 - 8965/3.0=1, 8966/3.0=1...(5) HG3 LYS 80 - HA LEU 17 OK 11 97 - 12 - 6106/3.0=2, 8965/3.0=1...(4) QB ALA 79 - HA LEU 17 poor 7 63 - 11 - 6106/3.0=2, 7929=1...(6) HG3 LYS 80 - HA LYS 37 lone 7 78 - 9 - 3.0/1193=1, 7875/3.6=1 HG2 LYS 84 - HA LYS 37 lone 6 79 - 8 - 7875/3.6=1 HG3 LYS 84 - HA LYS 37 lone 6 79 - 8 - 7875/3.6=1 QB ALA 45 - HA LYS 37 lone 4 59 - 6 - QB ALA 79 - HA LYS 37 lone 3 46 - 6 - 7923/3.6=1 Peak 8965 from cnoeabs.peaks (1.44, 1.17, 40.84 ppm; 3.90 A): 3 out of 8 assignments used, quality = 0.91: QB ALA 39 + HB2 LEU 17 OK 63 100 - 63 - 7941=16, 7942/3.1=14...(14) HB3 ARG 16 + HB2 LEU 17 OK 53 97 - 55 - 4.3/6112=15, 8966/1.8=9...(18) HG LEU 35 + HB2 LEU 17 OK 51 71 - 71 - ~7329=14, ~7328=9...(23) QB ALA 45 - HB2 LEU 17 OK 20 85 - 24 - 8068/1.8=6, 8080/4.0=4...(6) HG3 LYS 80 - HB2 LEU 17 OK 13 99 - 13 - 8967/3.1=2, 8966/1.8=2...(4) HG3 LYS 84 - HB2 LEU 17 OK 11 96 - 12 - 8966/1.8=2, 8967/3.1=2...(4) HG2 LYS 84 - HB2 LEU 17 OK 11 96 - 12 - 8966/1.8=2, 8967/3.1=2...(4) QB ALA 79 - HB2 LEU 17 poor 10 71 - 13 - 7941=2, 7942/3.1=2...(5) Peak 8966 from cnoeabs.peaks (1.45, 2.17, 40.84 ppm; 4.09 A): 4 out of 8 assignments used, quality = 0.93: QB ALA 39 + HB3 LEU 17 OK 62 99 - 63 - 7942/3.1=15, 7941/1.8=14...(13) HB3 ARG 16 + HB3 LEU 17 OK 57 99 - 58 - 4.3/6113=19, 8965/1.8=9...(17) HG LEU 35 + HB3 LEU 17 OK 44 60 - 74 - ~7329=16, ~7328=10...(20) QB ALA 45 + HB3 LEU 17 OK 24 92 - 26 - 8068=8, 8080/4.0=5...(6) HG3 LYS 80 - HB3 LEU 17 OK 12 100 - 12 - 8965/1.8=2, 8967/3.1=2...(4) HG3 LYS 84 - HB3 LEU 17 OK 11 90 - 12 - 8965/1.8=2, 8967/3.1=2...(6) HG2 LYS 84 - HB3 LEU 17 OK 11 90 - 12 - 8965/1.8=2, 8967/3.1=2...(6) QB ALA 79 - HB3 LEU 17 poor 10 81 - 12 - 7942/3.1=2, 8965/1.8=2...(5) Peak 8967 from cnoeabs.peaks (1.45, 0.74, 23.19 ppm; 3.22 A): 5 out of 8 assignments used, quality = 0.84: QB ALA 39 + QD1 LEU 17 OK 50 99 - 51 - 7943=13, 7942/2.1=10...(11) HG LEU 35 + QD1 LEU 17 OK 41 60 - 68 - 2.1/7329=18, 3.0/7320=12...(17) HB3 ARG 16 + QD1 LEU 17 OK 32 99 - 32 - 6106/4.5=6, 8966/3.1=4...(10) QB ALA 45 + QD1 LEU 17 OK 14 92 - 15 - 8068/3.1=4, 8080/4.5=2...(5) HG3 LYS 80 + QD1 LEU 17 OK 10 100 - 10 - 8965/3.1=1, 3.8/7340=1 HG3 LYS 84 - QD1 LEU 17 lone 8 90 - 9 - HG2 LYS 84 - QD1 LEU 17 lone 8 90 - 9 - QB ALA 79 - QD1 LEU 17 lone 7 81 - 8 - 7943=1, 7942/2.1=1 Peak 8968 from cnoeabs.peaks (3.89, 0.74, 23.19 ppm; 4.22 A): 3 out of 7 assignments used, quality = 0.95: HA LEU 20 + QD1 LEU 17 OK 77 100 - 77 - 381=17, 3.6/7349=15...(16) HA GLU 14 + QD1 LEU 17 OK 67 100 - 67 - 143/3.1=20, 7962/2.1=20...(13) HA GLU 40 + QD1 LEU 17 OK 35 83 - 43 - 3.0/7960=10, 7962/2.1=9...(6) HA GLU 56 - QD1 LEU 17 OK 32 97 - 34 - 3.0/7322=5, 8969/2.1=4...(11) HA VAL 67 - QD1 LEU 17 OK 32 100 - 32 - 3.0/7347=8, 3.2/7328=6...(9) HA2 GLY 52 - QD1 LEU 17 OK 20 89 - 22 - 8201/3.1=4, ~8195=3...(7) HB2 SER 46 - QD1 LEU 17 lone 8 92 - 8 - 1.8/7343=2, ~7342=1 Peak 8969 from cnoeabs.peaks (3.89, 0.85, 25.87 ppm; 4.43 A): 3 out of 7 assignments used, quality = 0.96: HA GLU 14 + QD2 LEU 17 OK 76 100 - 77 - 7962=27, 143/3.1=22...(17) HA LEU 20 + QD2 LEU 17 OK 71 100 - 71 - 381/2.1=18, ~393=9...(18) HA GLU 40 + QD2 LEU 17 OK 41 83 - 50 - 4.5/7942=13, 7962=12...(7) HA GLU 56 - QD2 LEU 17 OK 34 97 - 35 - 3.0/7325=6, 8968/2.1=5...(13) HA VAL 67 - QD2 LEU 17 OK 29 100 - 29 - ~7347=6, 3.0/7346=5...(8) HA2 GLY 52 - QD2 LEU 17 OK 20 89 - 23 - 8201/3.1=5, ~8195=3...(8) HB2 SER 46 - QD2 LEU 17 lone 8 92 - 8 - ~7343=1, ~7342=1, 8968/2.1=1 Peak 8970 from cnoeabs.peaks (1.57, 0.72, 26.09 ppm; 3.49 A): 3 out of 7 assignments used, quality = 0.97: HB3 LEU 35 + QD1 LEU 20 OK 86 99 - 86 - 7780=25, 3.1/7439=23...(31) HG3 LYS 21 + QD1 LEU 20 OK 57 89 - 64 - 1.8/7462=12, 3.6/7473=7...(33) HD2 LYS 37 + QD1 LEU 20 OK 50 95 - 53 - 3.0/423=7, 8971/2.1=5...(26) HB3 LEU 29 - QD1 LEU 20 OK 22 85 - 26 - 3.1/7441=3, 1102/7439=2...(7) HD2 LYS 80 - QD1 LEU 20 OK 12 87 - 14 - 3.0/7443=2, 3.0/423=2...(4) HG2 ARG 65 - QD1 LEU 20 lone 7 87 - 8 - 4.8/420=2 HG3 ARG 65 - QD1 LEU 20 lone 6 85 - 8 - 4.8/420=2 Peak 8971 from cnoeabs.peaks (1.57, 0.76, 24.99 ppm; 3.86 A): 3 out of 21 assignments used, quality = 0.96: HB3 LEU 35 + QD2 LEU 20 OK 83 97 - 85 - 3.1/7438=22, 7780/2.1=20...(31) HG3 LYS 21 + QD2 LEU 20 OK 51 83 - 62 - ~7462=11, 8970/2.1=9...(33) HD2 LYS 37 + QD2 LEU 20 OK 50 90 - 55 - 8970/2.1=8, 1243/3.1=5...(26) HB3 LEU 29 - QD2 LEU 20 OK 19 78 - 24 - 8970/2.1=4, 1102/7438=2...(11) HD2 LYS 80 - QD2 LEU 20 OK 12 92 - 13 - 8970/2.1=2, ~423=1 HD2 LYS 37 - HG3 LYS 51 poor 10 55 - 18 - 5.7/7829=1, 3.0/415=1 HD2 LYS 37 - HG2 LYS 51 poor 10 55 - 18 - 5.7/7829=1, 3.0/415=1 HG3 LYS 21 - HG3 LYS 51 poor 8 48 - 17 - 2.9/7461=2, 4.7/6183=2...(5) HG3 LYS 21 - HG2 LYS 51 poor 8 49 - 17 - 2.9/7461=2, 4.7/6183=1...(5) HB3 LEU 35 - HG3 LYS 51 poor 8 62 - 13 - 3.1/7438=3, ~7438=2, 7780/425=1 HB3 LEU 35 - HG2 LYS 51 poor 8 62 - 13 - 3.1/7438=3, ~7438=2, 7780/425=1 HG2 ARG 65 - QD2 LEU 20 lone 7 92 - 7 - 4.8/412=1, 8970/2.1=1 HG3 ARG 65 - QD2 LEU 20 lone 6 90 - 7 - 4.8/412=1, 8970/2.1=1 HB3 LEU 29 - HG3 LYS 51 lone 2 45 - 5 - HB3 LEU 29 - HG2 LYS 51 lone 2 45 - 5 - HG2 ARG 65 - HG3 LYS 51 lone 1 56 - 2 - HG2 ARG 65 - HG2 LYS 51 lone 1 56 - 2 - HD2 LYS 80 - HG3 LYS 51 lone 1 56 - 2 - HD2 LYS 80 - HG2 LYS 51 lone 1 56 - 2 - HG3 ARG 65 - HG3 LYS 51 lone 1 55 - 2 - HG3 ARG 65 - HG2 LYS 51 lone 1 55 - 2 - Peak 8972 from cnoeabs.peaks (1.17, 0.72, 26.09 ppm; 4.57 A): 3 out of 3 assignments used, quality = 0.93: HB2 LEU 17 + QD1 LEU 20 OK 87 100 - 87 - 8973/2.1=15, 3.0/7446=12...(37) QG2 VAL 53 + QD1 LEU 20 OK 42 97 - 43 - 8973/2.1=8, 2.1/7442=7...(13) QG2 THR 55 + QD1 LEU 20 OK 11 89 - 12 - 8973/2.1=2, 8284/4.7=1 Peak 8973 from cnoeabs.peaks (1.16, 0.76, 24.99 ppm; 3.90 A): 6 out of 9 assignments used, quality = 0.94: HB2 LEU 17 + QD2 LEU 20 OK 74 100 - 74 - 8972/2.1=17, 3.1/418=8...(33) QG2 VAL 53 + QD2 LEU 20 OK 38 99 - 38 - 8972/2.1=8, 2.1/8233=7...(7) QG2 VAL 53 + HG2 LYS 51 OK 32 64 - 50 - 2.1/8233=8, 8216=6...(16) QG2 VAL 53 + HG3 LYS 51 OK 32 64 - 50 - 2.1/8233=8, 8216=6...(16) HB2 LEU 17 + HG3 LYS 51 OK 12 67 - 18 - 268/1.8=2, 268=1 HB2 LEU 17 + HG2 LYS 51 OK 12 67 - 18 - 268/1.8=2, 268=1, ~277=1 QG2 THR 55 - QD2 LEU 20 lone 9 93 - 10 - 8972/2.1=2, 4.0/8298=2 QG2 THR 55 - HG3 LYS 51 lone 4 57 - 7 - 4.0/8298=3 QG2 THR 55 - HG2 LYS 51 lone 4 57 - 7 - 4.0/8298=3 Peak 8974 from cnoeabs.peaks (3.95, 1.62, 26.34 ppm; 5.65 A): 4 out of 18 assignments used, quality = 0.99: HA LEU 17 + HG LEU 20 OK 83 100 - 83 - ~8972=19, 7446/2.1=15...(18) HA LYS 37 + HG LEU 20 OK 78 98 - 80 - 7446/2.1=14, 1185/3.0=12...(23) HA LYS 37 + HG12 ILE 38 OK 53 80 - 66 - 3.6/1310=17, ~7830=11...(19) HA ARG 16 + HG LEU 20 OK 52 92 - 57 - ~7300=10, 7446/2.1=8...(17) HA CYS 54 - HG LEU 20 OK 41 98 - 42 - 8266/2.1=7, ~8268=6...(9) HA GLU 49 - HG LEU 20 OK 34 99 - 35 - 8122/3.0=10, 1593/5.3=6...(7) HA LEU 17 - HG12 ILE 38 OK 30 84 - 35 - 1190/4.6=8, 7334/2.1=6...(13) HA CYS 54 - HG12 ILE 38 OK 29 80 - 37 - 8263/3.0=6, 8266/3.1=5...(9) HA ARG 16 - HG12 ILE 38 OK 24 72 - 33 - 6485/4.6=4, 8718/1.8=4...(11) HA GLU 72 - HG LEU 20 OK 21 100 - 20 - 6154/5.3=3, 7446/2.1=3...(6) HA LYS 37 - HG3 LYS 21 OK 16 32 - 50 - 7350/4.7=8, 3.6/1310=5...(21) HA GLU 72 - HG12 ILE 38 OK 13 83 - 15 - 6485/4.6=3, 8718/1.8=2 HA LEU 17 - HG3 LYS 21 OK 12 35 - 34 - 7350/4.7=10, 3.9/7326=6...(9) HA GLU 49 - HG12 ILE 38 poor 9 81 - 12 - 3.6/7368=2, 6485/4.6=2 HA CYS 54 - HG3 LYS 21 poor 4 32 - 13 - 6174/4.7=3, 1796/3.6=2, ~463=1 HA GLU 49 - HG3 LYS 21 poor 4 33 - 13 - 6174/4.7=2, 1589/2.9=2 HA ARG 16 - HG3 LYS 21 poor 3 28 - 12 - 6174/4.7=3 HA GLU 72 - HG3 LYS 21 lone 3 34 - 8 - 6174/4.7=2 Peak 8975 from cnoeabs.peaks (5.26, 3.62, 60.09 ppm; 3.78 A): 0 out of 1 assignment used, low quality = 0.35: HG SER 24 - HA LYS 21 OK 35 97 - 36 - 2.8/615=9, 2.8/441=8...(10) Peak 8976 from cnoeabs.peaks (4.74, 2.13, 35.33 ppm; 5.10 A): 2 out of 2 assignments used, quality = 0.86: HA SER 24 + HB2 MET 27 OK 65 100 - 65 - 8977/1.8=21, 8978/4.3=17...(17) HA LEU 29 + HB2 MET 27 OK 60 95 - 64 - 8977/1.8=18, 8978/4.3=15...(9) Peak 8977 from cnoeabs.peaks (4.74, 2.03, 35.33 ppm; 5.09 A): 2 out of 3 assignments used, quality = 0.87: HA SER 24 + HB3 MET 27 OK 68 100 - 68 - 8976/1.8=21, 8978/4.3=17...(18) HA LEU 29 + HB3 MET 27 OK 59 99 - 60 - 8976/1.8=19, 8978/4.3=15...(9) HB THR 70 - HB3 MET 27 lone 5 71 - 7 - 8978/4.3=2, ~8652=1 Peak 8978 from cnoeabs.peaks (4.74, 2.10, 17.36 ppm; 4.02 A): 2 out of 3 assignments used, quality = 0.74: HA SER 24 + QE MET 27 OK 53 100 - 53 - 3.6/7565=10, 8976/4.3=9...(11) HA LEU 29 + QE MET 27 OK 45 97 - 46 - 3.9/7627=9, 8976/4.3=8...(11) HB THR 70 - QE MET 27 lone 5 63 - 8 - 9001/7572=2, 9002/8608=1 Peak 8979 from cnoeabs.peaks (4.73, 2.54, 31.84 ppm; 3.69 A): 4 out of 8 assignments used, quality = 0.86: HA SER 24 + HG3 MET 27 OK 45 99 - 46 - 8978/3.3=12, 8976/2.8=9...(17) HA SER 24 + HG2 MET 27 OK 45 99 - 45 - 8978/3.3=12, 8976/2.8=9...(17) HA LEU 29 + HG3 MET 27 OK 31 89 - 35 - 8978/3.3=10, 8976/2.8=8...(7) HA LEU 29 + HG2 MET 27 OK 31 88 - 35 - 8978/3.3=10, 8976/2.8=8...(7) HA SER 24 - HG3 MET 76 poor 9 87 - 10 - 613/3.9=2, ~2565=1, ~2549=1 HA SER 24 - HG2 MET 59 lone 5 98 - 5 - HA LEU 29 - HG2 MET 59 lone 4 86 - 4 - 3.9/7628=1 HA LEU 29 - HG3 MET 76 lone 2 73 - 3 - Peak 8981 from cnoeabs.peaks (1.51, 0.60, 25.39 ppm; 4.38 A): 2 out of 3 assignments used, quality = 0.98: HG13 ILE 33 + QD1 LEU 35 OK 90 100 - 90 - 7745/2.1=32, ~7743=22...(17) HG LEU 17 + QD1 LEU 35 OK 76 89 - 86 - ~7329=24, 2.1/7328=21...(20) QB ALA 15 - QD1 LEU 35 OK 18 100 - 18 - 8982/2.1=4, 7270/4.7=4...(6) Peak 8982 from cnoeabs.peaks (1.51, 0.07, 20.80 ppm; 4.62 A): 2 out of 5 assignments used, quality = 0.99: HG13 ILE 33 + QD2 LEU 35 OK 95 100 - 95 - 7745=45, 3.2/7743=41...(19) HG LEU 17 + QD2 LEU 35 OK 74 83 - 89 - 2.1/7329=37, 8981/2.1=17...(21) QB ALA 15 - QD2 LEU 35 OK 24 100 - 24 - 8981/2.1=4, 7270/4.7=4...(8) HG3 ARG 36 - QD2 LEU 35 OK 10 60 - 17 - 3.9/1100=8, 6453/5.0=5...(4) HG2 ARG 36 - QD2 LEU 35 OK 10 60 - 17 - 3.9/1100=8, 6453/5.0=5...(4) Peak 8983 from cnoeabs.peaks (1.00, 0.07, 20.80 ppm; 3.60 A): 4 out of 6 assignments used, quality = 0.99: HG13 ILE 38 + QD2 LEU 35 OK 85 97 - 87 - 2.1/7912=25, 3.1/7911=20...(27) QD1 LEU 29 + QD2 LEU 35 OK 82 100 - 82 - 2.1/7643=27, 7639/2.1=20...(28) QG2 ILE 19 + QD2 LEU 35 OK 58 100 - 58 - 3.1/7744=7, 8984/2.1=6...(32) QG1 VAL 50 + QD2 LEU 35 OK 49 99 - 49 - 2.1/1101=8, 8165/2.1=7...(17) HG13 ILE 22 - QD2 LEU 35 OK 22 99 - 23 - 8984/2.1=2, 2.1/7782=2...(11) QG2 VAL 69 - QD2 LEU 35 OK 14 68 - 21 - 4.0/1099=5, ~7801=2...(6) Peak 8984 from cnoeabs.peaks (1.00, 0.60, 25.39 ppm; 3.58 A): 3 out of 6 assignments used, quality = 0.98: HG13 ILE 38 + QD1 LEU 35 OK 82 97 - 84 - 7914/2.1=19, ~7912=16...(21) QD1 LEU 29 + QD1 LEU 35 OK 81 100 - 81 - 7639=27, ~7643=17...(24) QG2 ILE 19 + QD1 LEU 35 OK 50 100 - 51 - 3.2/7784=7, 8983/2.1=6...(19) QG1 VAL 50 - QD1 LEU 35 OK 43 99 - 44 - 2.1/1109=8, 8165/2.1=7...(9) HG13 ILE 22 - QD1 LEU 35 OK 19 99 - 19 - 8983/2.1=2, 3.8/7798=2...(7) QG2 VAL 69 - QD1 LEU 35 OK 13 68 - 19 - 4.0/1107=5, 3.2/7801=3...(5) Peak 8985 from cnoeabs.peaks (2.04, 1.61, 28.90 ppm; 4.88 A): 8 out of 20 assignments used, quality = 0.93: HG LEU 41 + HD3 LYS 37 OK 66 100 - 66 - ~7979=9, 2.1/7975=8...(18) HG LEU 41 + HD2 LYS 37 OK 48 75 - 65 - ~7979=9, ~7834=8...(18) HB2 LYS 80 + HD3 LYS 37 OK 19 97 - 20 - 5.2/1258=2, 5.2/1258=2...(4) HB2 GLU 72 + HD3 LYS 37 OK 15 96 - 15 - ~1217=2, 1193/4.8=2...(7) HB3 LYS 26 + HD3 LYS 37 OK 13 96 - 13 - 1193/4.8=1 HG3 GLU 56 + HD3 LYS 37 OK 13 100 - 13 - 8316/3.5=3, 8316/3.5=3...(4) HB2 LYS 80 + HD2 LYS 37 OK 13 71 - 18 - 1193/4.8=2, 2644/3.0=2...(4) HB3 GLU 40 + HD3 LYS 37 OK 11 100 - 11 - 1358/4.8=5, 1.8/7956=3 HB2 GLU 72 - HD2 LYS 37 poor 10 68 - 14 - ~1217=2, 1193/4.8=2...(7) HG3 GLU 56 - HD2 LYS 37 poor 9 75 - 12 - 8316/3.5=3, 8316/3.5=3...(4) HB3 LYS 26 - HD2 LYS 37 poor 9 68 - 12 - 1193/4.8=1 HB3 GLU 40 - HD2 LYS 37 lone 7 76 - 10 - 1358/4.8=5, ~7956=3 HB3 MET 27 - HD3 LYS 37 lone 6 99 - 6 - HB3 ARG 25 - HD3 LYS 37 lone 4 100 - 4 - HB3 ARG 65 - HD3 LYS 37 lone 4 78 - 5 - HB3 MET 27 - HD2 LYS 37 lone 3 72 - 4 - HB3 ARG 25 - HD2 LYS 37 lone 3 75 - 4 - HG2 PRO 43 - HD3 LYS 37 lone 2 71 - 3 - HB3 ARG 65 - HD2 LYS 37 lone 2 52 - 4 - HG2 PRO 43 - HD2 LYS 37 lone 1 46 - 2 - Peak 8986 from cnoeabs.peaks (2.84, 1.66, 32.01 ppm; 6.44 A): 2 out of 9 assignments used, quality = 1.00: HE2 LYS 37 + HB3 LYS 37 OK 99 99 - 100 - 4.8=100 HE2 LYS 37 + HB2 LYS 37 OK 99 99 - 100 - 4.8=100 HG3 MET 42 - HB3 LYS 37 OK 42 85 - 50 - 1224/3.0=10, 1235/3.0=9...(13) HG3 MET 42 - HB2 LYS 37 OK 42 84 - 49 - 1224/3.0=10, 1235/3.0=9...(13) HG3 MET 42 - HB2 LYS 51 OK 21 44 - 48 - 8028/3.0=11, 8028/3.0=11...(7) HE2 LYS 37 - HB2 LYS 51 OK 14 57 - 24 - ~1662=5, 1264/3.9=2...(9) HB3 ASP 18 - HB3 LYS 37 OK 12 65 - 18 - 1235/3.0=5, 1224/3.0=4...(5) HB3 ASP 18 - HB2 LYS 37 OK 12 65 - 18 - 1235/3.0=5, 1224/3.0=4...(5) HB3 ASP 18 - HB2 LYS 51 poor 6 32 - 19 - ~7361=3, 7366/3.0=3...(7) Peak 8987 from cnoeabs.peaks (1.67, 0.57, 10.58 ppm; 3.97 A): 4 out of 10 assignments used, quality = 0.93: HB2 LYS 37 + QD1 ILE 38 OK 57 100 - 57 - 4.1/1326=22, 4.0/7830=6...(20) HB3 LYS 37 + QD1 ILE 38 OK 56 100 - 56 - 4.1/1326=22, 4.0/7830=6...(19) HG12 ILE 22 + QD1 ILE 38 OK 54 99 - 55 - 2.1/1329=6, 3.8/1327=6...(21) QB ALA 77 + QD1 ILE 38 OK 20 100 - 20 - 8809/8860=3, 8807/7898=2...(4) HD2 LYS 84 - QD1 ILE 38 lone 10 100 - 10 - HD3 LYS 84 - QD1 ILE 38 lone 10 99 - 10 - HD3 LYS 26 - QD1 ILE 38 lone 8 100 - 8 - HD2 LYS 26 - QD1 ILE 38 lone 8 100 - 8 - HB2 LYS 26 - QD1 ILE 38 lone 3 83 - 3 - HG3 ARG 63 - QD1 ILE 38 lone 3 65 - 4 - Peak 8988 from cnoeabs.peaks (2.03, 3.62, 62.02 ppm; 4.13 A): 5 out of 10 assignments used, quality = 0.88: HG LEU 41 + HA ILE 38 OK 67 98 - 68 - 2.1/7977=17, 2.1/7879=12...(15) HB3 MET 27 + HA ILE 38 OK 31 100 - 31 - 815/3.0=6, 7579/3.8=5...(9) HB3 ARG 25 + HA ILE 38 OK 25 100 - 25 - 4.0/6255=6, 646=5...(9) HB3 GLU 40 + HA ILE 38 OK 22 99 - 22 - 4.6/6534=11, 4.0/7873=6 HB2 LYS 80 + HA ILE 38 OK 11 90 - 12 - 4.7/7873=4, 1193/4.9=1 HG3 GLU 56 - HA ILE 38 lone 8 98 - 8 - 1193/4.9=2 HB3 LYS 26 - HA ILE 38 lone 6 87 - 6 - HB2 GLU 72 - HA ILE 38 lone 6 87 - 6 - 1193/4.9=2, ~6485=1 HB3 ARG 65 - HA ILE 38 lone 5 63 - 8 - HB3 GLU 14 - HA ILE 38 lone 3 65 - 5 - 4.7/1289=3, 157/3.6=1 Peak 8989 from cnoeabs.peaks (2.15, 1.44, 17.36 ppm; 4.03 A): 7 out of 14 assignments used, quality = 0.86: HB3 LEU 17 + QB ALA 39 OK 49 81 - 61 - 3.1/7942=15, 1.8/7941=14...(12) HG2 ARG 16 + QB ALA 39 OK 49 98 - 50 - 3.9/7922=11, 1.8/7941=8...(14) HG2 ARG 16 + QB ALA 79 OK 13 54 - 24 - 1.8/227=2, 3.9/7922=2...(13) HB2 GLN 83 + QB ALA 39 OK 12 100 - 12 - 4.0/7921=3, 3.0/8937=3 HB3 GLN 83 + QB ALA 39 OK 12 100 - 12 - 4.0/7921=3, 3.0/8937=3 HB3 MET 59 + QB ALA 39 OK 10 99 - 10 - 1915/4.5=4, ~7932=1 HB3 MET 82 + QB ALA 39 OK 10 73 - 14 - 1.8/7938=3, 4.7/7921=3...(4) HB3 MET 82 - QB ALA 79 poor 8 35 - 24 - 2766/2.1=4, ~2616=3...(9) HB2 GLN 83 - QB ALA 79 poor 7 57 - 12 - 8930/4.5=3, 4.0/8935=2 HB3 GLN 83 - QB ALA 79 poor 7 57 - 12 - 8930/4.5=3, 4.0/8935=2 HB2 MET 27 - QB ALA 39 lone 5 83 - 6 - 4.3/7938=1 HB3 LEU 17 - QB ALA 79 poor 5 40 - 12 - 3.1/7942=2, 1.8/7941=2...(5) HB3 MET 59 - QB ALA 79 lone 2 56 - 3 - HB2 MET 27 - QB ALA 79 lone 1 41 - 3 - Peak 8990 from cnoeabs.peaks (1.46, 0.99, 22.95 ppm; 4.81 A): 3 out of 7 assignments used, quality = 0.95: HB3 ARG 16 + QG1 VAL 50 OK 87 99 - 88 - 3.0/8151=18, ~8155=14...(32) QB ALA 45 + QG1 VAL 50 OK 49 100 - 49 - 8072/2.1=25, 8080/3.9=13...(7) QB ALA 79 + QG1 VAL 50 OK 30 99 - 31 - ~7106=5, ~2589=5...(9) QB ALA 39 - QG1 VAL 50 OK 24 81 - 29 - 7920/3.9=5, 2.9/6512=5...(9) HG3 LYS 80 - QG1 VAL 50 OK 18 97 - 19 - 1.8/8165=4, 8160/2.1=2...(5) HG3 LYS 84 - QG1 VAL 50 OK 18 60 - 30 - 1.8/8165=4, ~8158=4...(12) HG2 LYS 84 - QG1 VAL 50 OK 18 60 - 30 - 1.8/8165=4, ~8158=4...(12) Peak 8991 from cnoeabs.peaks (2.53, 3.88, 58.32 ppm; 4.20 A): 5 out of 10 assignments used, quality = 0.88: HG2 MET 59 + HA GLU 56 OK 66 100 - 66 - 1.8/8992=19, 3.0/1915=14...(17) HG2 MET 27 + HA GLU 56 OK 25 100 - 25 - 4.9/1838=4, 2.8/1840=3...(8) HG3 MET 27 + HA GLU 56 OK 24 100 - 25 - 4.9/1838=4, 2.8/1840=3...(8) HG3 GLU 64 + HA GLU 56 OK 21 93 - 22 - 4.9/8299=4, 1.8/1835=2...(9) HG2 MET 59 + HA GLU 40 OK 20 70 - 28 - 1.8/8992=6, 3.0/1915=6...(7) HG2 MET 27 - HA GLU 40 poor 10 69 - 14 - 7562=1, 2.8/1840=1, 1.8/7562=1 HG3 MET 27 - HA GLU 40 poor 10 68 - 14 - 7562=1, 2.8/1840=1, 1.8/7562=1 HG3 MET 76 - HA GLU 56 lone 8 100 - 8 - HG3 MET 76 - HA GLU 40 lone 4 70 - 6 - HG3 GLU 64 - HA GLU 40 lone 2 60 - 3 - Peak 8992 from cnoeabs.peaks (2.58, 3.88, 58.32 ppm; 4.34 A): 3 out of 8 assignments used, quality = 0.77: HG3 MET 59 + HA GLU 56 OK 68 98 - 70 - 8388=15, 3.0/1915=15...(18) HG3 MET 59 + HA GLU 40 OK 21 66 - 33 - 8388=7, 3.0/1915=6...(7) HB3 ASN 34 + HA GLU 56 OK 10 100 - 10 - 6780/6770=1 HB2 ASP 85 - HA GLU 56 poor 9 76 - 12 - 2948/3.0=2, ~2953=2...(5) HG3 GLU 75 - HA GLU 56 lone 7 93 - 7 - 6780/6770=1 HB3 ASN 34 - HA GLU 40 lone 7 69 - 9 - ~7926=3, 3.5/7946=2 HG3 GLU 75 - HA GLU 40 lone 3 60 - 6 - HB2 ASP 85 - HA GLU 40 lone 1 46 - 2 - Peak 8993 from cnoeabs.peaks (7.29, 1.82, 27.88 ppm; 6.50 A): 3 out of 3 assignments used, quality = 0.93: HE ARG 63 + HG2 ARG 63 OK 85 85 - 100 - 4.0=100 H ALA 79 + HG2 ARG 63 OK 41 100 - 41 - 8863/1.8=7, 8995/3.0=5...(13) H ILE 33 + HG2 ARG 63 OK 23 65 - 35 - 8995/3.0=5, 4.0/7751=5...(12) Peak 8994 from cnoeabs.peaks (7.28, 1.98, 29.98 ppm; 5.43 A): 2 out of 12 assignments used, quality = 1.00: HE ARG 63 + HB3 ARG 63 OK 97 97 - 100 - 4.7=100 HE ARG 63 + HB2 ARG 63 OK 97 97 - 100 - 4.7=100 H ALA 79 - HB2 GLU 13 OK 36 97 - 38 - 8865/1.8=5, ~2616=4...(15) H ALA 79 - HB3 ARG 63 OK 35 98 - 36 - 8993/3.0=7, 8863/3.0=5...(14) H ALA 79 - HB2 ARG 63 OK 35 98 - 36 - 8993/3.0=7, 8863/3.0=5...(14) H ILE 33 - HB3 ARG 63 OK 20 87 - 23 - 8995/3.8=5, 8993/3.0=4...(9) H ILE 33 - HB2 ARG 63 OK 20 87 - 23 - 8995/3.8=5, 8993/3.0=4...(9) HE ARG 63 - HB2 GLU 13 OK 14 96 - 15 - 4.0/2077=2, 4.0/2068=2...(7) HD22 ASN 28 - HB3 ARG 63 lone 4 76 - 5 - 8995/3.8=1 HD22 ASN 28 - HB2 ARG 63 lone 4 76 - 5 - 8995/3.8=1 H ILE 33 - HB2 GLU 13 lone 3 85 - 4 - HD22 ASN 28 - HB2 GLU 13 lone 3 74 - 4 - Peak 8995 from cnoeabs.peaks (7.27, 3.09, 43.54 ppm; 5.75 A): 1 out of 4 assignments used, quality = 1.00: HE ARG 63 + HD2 ARG 63 OK 100 100 - 100 - 2.9=100 H ALA 79 - HD2 ARG 63 OK 30 85 - 36 - 8993/3.0=6, 8863/3.0=5...(12) H ILE 33 - HD2 ARG 63 OK 30 99 - 30 - 7683/1.8=4, 3.0/2085=4...(13) HD22 ASN 28 - HD2 ARG 63 lone 8 95 - 8 - 7683/1.8=1 Peak 8996 from cnoeabs.peaks (7.39, 2.39, 29.77 ppm; 4.43 A): 2 out of 4 assignments used, quality = 0.80: HE ARG 66 + HB2 GLU 64 OK 78 98 - 79 - 8522=38, 8997/1.8=33...(12) H ALA 45 + HB2 GLU 64 OK 13 96 - 13 - 8997/1.8=6, 8058/3.0=2 H GLY 58 - HB2 GLU 64 lone 3 60 - 4 - 8997/1.8=2 H CYS 54 - HB2 GLU 64 lone 2 63 - 3 - 8997/1.8=1 Peak 8997 from cnoeabs.peaks (7.39, 1.86, 29.77 ppm; 4.20 A): 2 out of 4 assignments used, quality = 0.74: HE ARG 66 + HB3 GLU 64 OK 71 98 - 72 - 8522/1.8=31, 8524=19...(12) H ALA 45 + HB3 GLU 64 OK 11 96 - 11 - 8996/1.8=5, 3.6/2117=2 H GLY 58 - HB3 GLU 64 lone 4 60 - 6 - 4.5/6749=1, 8996/1.8=1 H CYS 54 - HB3 GLU 64 lone 2 63 - 4 - Peak 8998 from cnoeabs.peaks (1.39, 1.87, 33.29 ppm; 3.63 A): 9 out of 14 assignments used, quality = 0.90: QB ALA 61 + HB3 ARG 66 OK 49 100 - 50 - 8999/1.8=7, 2.1/1980=7...(15) HG3 LYS 26 + HB3 LYS 84 OK 29 63 - 46 - 8999/1.8=4, 3.0/2902=3...(18) HG2 LYS 26 + HB3 LYS 84 OK 29 63 - 46 - 8999/1.8=4, 3.0/2902=3...(18) QB ALA 61 + HB3 LYS 84 OK 19 68 - 28 - ~8433=4, 2.1/1980=4...(8) HG3 LYS 26 + HB3 ARG 66 OK 16 97 - 16 - 8999/1.8=3, ~8999=2...(6) HG2 LYS 26 + HB3 ARG 66 OK 16 97 - 16 - 8999/1.8=3, ~8999=2...(6) HG2 LYS 80 + HB3 LYS 84 OK 15 68 - 23 - 8999/1.8=2, 2663/2.9=2...(11) QB ALA 48 + HB3 ARG 66 OK 13 92 - 14 - 8999/1.8=2, 8540/4.0=2...(6) HG2 LYS 80 + HB3 ARG 66 OK 11 100 - 11 - 8540/4.0=3, 8999/1.8=2 HB3 LEU 20 - HB3 ARG 66 poor 10 73 - 13 - 396/4.0=2, 8999/1.8=2...(5) HG LEU 35 - HB3 ARG 66 poor 9 73 - 12 - 8561/4.6=4, ~7786=2...(4) HG LEU 35 - HB3 LYS 84 poor 6 43 - 13 - ~7786=2, ~1111=2...(6) QB ALA 48 - HB3 LYS 84 lone 4 58 - 7 - ~8108=1 HB3 LEU 20 - HB3 LYS 84 lone 3 43 - 6 - 396/4.0=1 Peak 8999 from cnoeabs.peaks (1.39, 1.79, 33.29 ppm; 3.79 A): 10 out of 14 assignments used, quality = 0.92: QB ALA 61 + HB2 ARG 66 OK 51 100 - 52 - 8998/1.8=8, 9029/4.6=7...(15) HG2 LYS 26 + HB2 LYS 84 OK 27 54 - 51 - 8998/1.8=5, ~8998=3...(29) HG3 LYS 26 + HB2 LYS 84 OK 27 54 - 51 - 8998/1.8=5, ~8998=3...(29) HG3 LYS 26 + HB2 ARG 66 OK 18 97 - 19 - 8998/1.8=3, ~8998=2...(7) HG2 LYS 26 + HB2 ARG 66 OK 18 97 - 19 - 8998/1.8=3, ~8998=2...(7) QB ALA 61 + HB2 LYS 84 OK 18 59 - 31 - ~8433=5, 2.1/8443=4...(9) HG2 LYS 80 + HB2 LYS 84 OK 15 59 - 26 - 8998/1.8=3, 2663/2.9=2...(12) QB ALA 48 + HB2 ARG 66 OK 14 92 - 15 - 8998/1.8=2, 8540/4.0=2...(7) HG2 LYS 80 + HB2 ARG 66 OK 13 100 - 13 - 8540/4.0=3, 8998/1.8=2...(5) HB3 LEU 20 + HB2 ARG 66 OK 12 73 - 16 - 396/4.0=2, 8998/1.8=2...(6) HG LEU 35 - HB2 ARG 66 poor 10 73 - 14 - 8561/4.6=4, 2.1/7786=3...(4) HG LEU 35 - HB2 LYS 84 poor 5 36 - 14 - 2.1/7786=2, ~1111=2...(6) QB ALA 48 - HB2 LYS 84 poor 5 49 - 10 - ~8108=1, 4.7/8089=1 HB3 LEU 20 - HB2 LYS 84 lone 3 36 - 8 - 396/4.0=1 Peak 9000 from cnoeabs.peaks (4.75, 1.94, 32.83 ppm; 4.07 A): 3 out of 8 assignments used, quality = 0.76: HB THR 70 + HB VAL 69 OK 44 89 - 50 - 9003/2.1=12, 9002/2.1=10...(7) HA LEU 29 + HB VAL 69 OK 40 100 - 41 - 9001/4.0=10, 3.9/7645=9...(11) HA SER 24 + HB VAL 69 OK 28 96 - 29 - 9002/2.1=7, 9001/4.0=7...(11) HB THR 70 - HB3 LYS 80 lone 7 88 - 8 - 3.9/2321=4, 9001/2316=1 HA LEU 29 - HB3 LYS 80 lone 6 100 - 6 - 3.9/7645=1, 9001/2316=1 HA SER 24 - HB3 LYS 80 lone 6 95 - 6 - 3.6/6264=1 HA HIS 4 - HB VAL 69 lone 2 68 - 3 - HA HIS 4 - HB3 LYS 80 lone 1 68 - 1 - Peak 9002 from cnoeabs.peaks (4.75, 0.97, 21.93 ppm; 4.90 A): 3 out of 4 assignments used, quality = 0.90: HB THR 70 + QG2 VAL 69 OK 64 93 - 68 - 3.9/6950=19, 9003/2.1=17...(8) HA LEU 29 + QG2 VAL 69 OK 52 100 - 52 - 9000/2.1=13, 9001/4.0=13...(12) HA SER 24 + QG2 VAL 69 OK 41 92 - 45 - 9000/2.1=9, 9001/4.0=9...(12) HA HIS 4 - QG2 VAL 69 lone 4 76 - 5 - 9003/2.1=1 Peak 9003 from cnoeabs.peaks (4.76, 0.95, 22.71 ppm; 4.60 A): 3 out of 8 assignments used, quality = 0.87: HB THR 70 + QG1 VAL 69 OK 69 99 - 70 - 3.9/2333=30, 9002/2.1=13...(8) HA LEU 29 + QG1 VAL 69 OK 41 97 - 42 - 9000/2.1=12, 9001/4.0=12...(8) HA SER 24 + QG1 VAL 69 OK 30 78 - 38 - 9002/2.1=9, 9000/2.1=8...(11) HA LEU 29 - QG2 VAL 81 poor 9 50 - 18 - 862/4.1=4, ~2742=4...(6) HB THR 70 - QG2 VAL 81 poor 8 54 - 14 - 3.9/2333=4, 2.1/8660=3...(4) HA HIS 4 - QG1 VAL 69 lone 4 90 - 4 - HA SER 24 - QG2 VAL 81 lone 2 37 - 6 - 3.6/8642=1 HA HIS 4 - QG2 VAL 81 lone 1 45 - 1 - Peak 9004 from cnoeabs.peaks (1.94, 2.47, 31.52 ppm; 3.71 A): 5 out of 28 assignments used, quality = 0.95: HB VAL 81 + HB VAL 53 OK 65 93 - 70 - 8902/2.1=15, ~8901=13...(15) HG3 PRO 11 + HG3 GLN 71 OK 54 97 - 56 - 66/1.8=6, 2.3/2390=5...(28) HB2 GLU 56 + HB VAL 53 OK 38 81 - 47 - 1841/3.0=8, ~1774=8...(17) QE MET 82 + HB VAL 53 OK 32 84 - 38 - 2795=7, 3.4/2787=4...(18) QE MET 42 + HB VAL 53 OK 30 54 - 55 - 8019/2.1=14, 8015=13...(10) HB VAL 69 - HB VAL 53 OK 21 93 - 22 - ~8215=4, ~8232=3...(10) HB VAL 81 - HG3 GLN 71 OK 20 100 - 20 - 2.1/8893=4, 4.5/7166=2...(9) HG2 GLU 75 - HG3 GLN 71 OK 20 65 - 30 - 1.8/9008=10, 9007=6...(7) QE MET 82 - HG3 GLN 71 OK 19 93 - 20 - 2795=4, 3.4/2787=2...(7) HG3 PRO 43 - HB VAL 53 OK 18 77 - 23 - ~8224=4, ~8223=4...(8) HB3 ARG 36 - HB VAL 53 OK 14 87 - 17 - ~1774=3, 1841/3.0=3...(6) QE MET 59 - HB VAL 53 OK 14 94 - 15 - 8378/2.1=7, ~8380=2 HB2 PRO 43 - HB VAL 53 OK 13 57 - 23 - ~8224=3, 3.0/1775=3...(10) HG3 PRO 11 - HB VAL 53 OK 12 88 - 14 - ~8566=2, ~8240=1...(4) QE MET 42 - HG3 GLN 71 poor 9 63 - 15 - 8015=4, 7996/3.5=2...(4) HB3 LYS 80 - HB VAL 53 lone 8 92 - 9 - ~8207=1, ~8219=1 HB2 GLU 56 - HG3 GLN 71 lone 8 90 - 8 - 1846/1.8=1 HB2 ARG 65 - HG3 GLN 71 lone 7 93 - 7 - 2149/3.9=2 HG2 GLU 75 - HB VAL 53 poor 7 57 - 12 - 1.8/9008=4, 9007=3, 8781/8701=1 HB VAL 69 - HG3 GLN 71 lone 5 100 - 5 - QE MET 59 - HG3 GLN 71 lone 5 100 - 5 - HG3 PRO 43 - HG3 GLN 71 lone 5 87 - 5 - HB2 ARG 25 - HB VAL 53 lone 5 79 - 6 - 4.0/8243=1 HB2 PRO 43 - HG3 GLN 71 lone 4 65 - 5 - HB3 ARG 36 - HG3 GLN 71 lone 3 96 - 3 - HB3 LYS 80 - HG3 GLN 71 lone 3 99 - 3 - HB2 ARG 25 - HG3 GLN 71 lone 3 89 - 3 - HB2 ARG 65 - HB VAL 53 lone 2 84 - 3 - Peak 9005 from cnoeabs.peaks (4.05, 7.15, 128.39 ppm; 5.67 A): 5 out of 10 assignments used, quality = 0.87: HA PHE 74 + HZ PHE 74 OK 50 71 - 70 - 7.2=49, 3.0/2468=12...(9) HA ILE 33 + HZ PHE 74 OK 46 83 - 56 - 3.2/7708=12, 4.2/7706=11...(12) HB3 SER 24 + HZ PHE 74 OK 32 98 - 32 - 1.8/620=5, 626=5...(10) HA THR 30 + HZ PHE 74 OK 22 83 - 27 - 2455/5.8=3, 2457/3.8=3...(8) HA2 GLY 32 + HZ PHE 74 OK 10 57 - 18 - 3.5/5566=6, ~995=3...(4) HA ALA 48 - HZ PHE 74 poor 10 95 - 10 - 3.6/8735=2, 8874/8.1=1 HA MET 76 - HZ PHE 74 poor 9 81 - 11 - 4.3/8823=3, 3.6/8826=2 HA ALA 79 - HZ PHE 74 poor 9 83 - 11 - 8874/8.1=1, ~7922=1 HD3 PRO 11 - HZ PHE 74 lone 7 76 - 9 - HA ARG 63 - HZ PHE 74 lone 5 68 - 8 - 5.1/8488=1 Peak 9006 from cnoeabs.peaks (3.95, 7.24, 131.30 ppm; 6.26 A): 6 out of 6 assignments used, quality = 0.90: HA CYS 54 + QE PHE 74 OK 70 97 - 72 - 8255=30, 8256/2.2=19...(10) HA ARG 16 + QE PHE 74 OK 26 93 - 28 - 3.0/7315=7, 5.2/7314=5...(7) HA LEU 17 + QE PHE 74 OK 20 100 - 20 - 3.9/8760=4, 7854/6.5=3...(5) HA GLU 49 + QE PHE 74 OK 20 98 - 20 - 7019/6.5=4, ~8735=4...(6) HA LYS 37 + QE PHE 74 OK 19 99 - 19 - 7854/6.5=6, 1878/8353=3...(4) HA GLU 72 + QE PHE 74 OK 17 100 - 17 - 7019/6.5=7, ~8759=2, 7556/7564=1 Peak 9007 from cnoeabs.peaks (2.47, 1.96, 37.45 ppm; 4.64 A): 4 out of 4 assignments used, quality = 0.73: HG3 GLN 71 + HG2 GLU 75 OK 40 100 - 40 - 9008/1.8=15, ~8691=7...(9) HG2 MET 82 + HG2 GLU 75 OK 33 97 - 33 - 9008/1.8=11, 2778/3.0=4...(12) HB2 GLU 49 + HG2 GLU 75 OK 18 99 - 18 - 9008/1.8=6, 3.0/8771=4...(4) HB VAL 53 + HG2 GLU 75 OK 17 100 - 17 - 9008/1.8=7, 8701/8781=3...(5) Peak 9008 from cnoeabs.peaks (2.47, 2.57, 37.45 ppm; 4.52 A): 4 out of 5 assignments used, quality = 0.73: HG3 GLN 71 + HG3 GLU 75 OK 42 100 - 42 - 9007/1.8=14, 3.5/8691=10...(7) HG2 MET 82 + HG3 GLU 75 OK 31 95 - 33 - 9007/1.8=11, 2778/3.0=4...(12) HB VAL 53 + HG3 GLU 75 OK 18 100 - 18 - 9007/1.8=6, 8701/8783=2...(6) HB2 GLU 49 + HG3 GLU 75 OK 18 97 - 18 - 9007/1.8=6, 3.0/8772=4, ~8771=2 HG CYS 54 - HG3 GLU 75 lone 3 60 - 5 - 4.7/8772=2, ~8273=1 Peak 9009 from cnoeabs.peaks (2.25, 0.94, 22.36 ppm; 3.49 A): 7 out of 16 assignments used, quality = 0.93: HG2 GLU 56 + QG2 VAL 81 OK 61 100 - 61 - 1.8/8320=16, 8321=14...(19) HG3 GLU 49 + QG2 VAL 81 OK 40 78 - 51 - 3.0/8126=7, 3.0/7686=7...(13) HB2 PRO 11 + QG2 VAL 81 OK 35 100 - 36 - 9010/2.1=4, ~8897=4...(18) HB VAL 78 + QG2 VAL 81 OK 29 85 - 34 - ~8900=7, ~2730=5...(12) HG2 GLN 71 + QG2 VAL 81 OK 15 92 - 16 - ~8893=2, 9010/2.1=2...(5) HB3 MET 42 + QG2 VAL 81 OK 15 65 - 22 - 4.3/8021=6, 8321=4, 9010/2.1=2 HG2 GLU 56 + QG1 VAL 69 OK 12 55 - 22 - 1.8/8320=5, 8321=5...(5) HB2 ARG 16 - QG2 VAL 81 poor 9 73 - 13 - ~8898=2, 3.0/8905=1...(5) HG3 GLU 49 - QG1 VAL 69 poor 9 37 - 25 - 1.8/8128=4, 3.0/8126=4...(10) HB VAL 50 - QG2 VAL 81 poor 9 68 - 13 - ~2730=3, ~8891=3...(4) HB2 PRO 11 - QG1 VAL 69 poor 6 56 - 11 - 48/4.0=1, ~8618=1 HG2 GLN 71 - QG1 VAL 69 lone 3 46 - 6 - HB3 MET 42 - QG1 VAL 69 lone 2 30 - 8 - 4.3/8021=2, 8321=1 HB VAL 78 - QG1 VAL 69 lone 2 41 - 5 - HB2 ARG 16 - QG1 VAL 69 lone 2 34 - 4 - HB VAL 50 - QG1 VAL 69 lone 1 31 - 3 - Peak 9010 from cnoeabs.peaks (2.25, 0.96, 20.57 ppm; 4.18 A): 4 out of 9 assignments used, quality = 0.96: HG2 GLU 56 + QG1 VAL 81 OK 70 100 - 70 - 8321/2.1=15, ~8320=14...(23) HG3 GLU 49 + QG1 VAL 81 OK 54 85 - 64 - 1.8/8894=14, 3.0/8897=12...(10) HB2 PRO 11 + QG1 VAL 81 OK 51 100 - 51 - 2.3/8897=9, 9009/2.1=6...(20) HB VAL 78 + QG1 VAL 81 OK 40 78 - 52 - 2.1/8900=15, 3.0/8891=9...(13) HB3 MET 42 - QG1 VAL 81 OK 28 73 - 39 - 4.3/8021=12, 4.8/8891=6...(14) HG2 GLN 71 - QG1 VAL 81 OK 21 87 - 24 - 1.8/8893=5, 3.5/8886=3...(7) HB VAL 50 - QG1 VAL 81 OK 14 60 - 23 - 3.0/8891=6, ~2730=4...(6) HB2 ARG 16 - QG1 VAL 81 OK 14 65 - 21 - 1.8/8898=4, 3.0/8889=2...(7) HG2 GLU 64 - QG1 VAL 81 lone 2 60 - 3 - Peak 9011 from cnoeabs.peaks (2.06, 0.94, 22.36 ppm; 3.44 A): 7 out of 24 assignments used, quality = 0.94: HG3 GLU 56 + QG2 VAL 81 OK 57 93 - 61 - 8320=17, 1.8/8321=12...(18) HB2 LYS 80 + QG2 VAL 81 OK 52 99 - 53 - 2645/4.0=8, 4.0/8907=7...(20) HG2 PRO 43 + QG2 VAL 81 OK 31 99 - 32 - ~2730=5, ~8891=4...(16) HB2 LYS 80 + QG1 VAL 69 OK 27 54 - 51 - 8877=6, 2638/2.1=5...(26) HB3 PRO 43 + QG2 VAL 81 OK 23 81 - 29 - ~2730=4, ~8891=3...(13) HB3 GLU 40 + QG2 VAL 81 OK 11 90 - 12 - 1359/4.0=4, 4.0/2743=2...(4) HB3 LYS 26 + QG2 VAL 81 OK 10 100 - 10 - 1.8/8904=2, 7140/4.0=1, ~8899=1 HG3 GLU 56 - QG1 VAL 69 poor 10 47 - 20 - 8320=5, 1.8/8321=4...(6) HG3 GLU 13 - QG2 VAL 81 lone 8 89 - 10 - 4.1/8903=3, 128/8903=1 HG LEU 41 - QG2 VAL 81 lone 8 93 - 9 - ~7978=1, 7140/4.0=1 HB3 ARG 25 - QG2 VAL 81 lone 8 81 - 10 - 3.0/8906=1 HB3 MET 27 - QG1 VAL 69 poor 7 33 - 22 - ~8620=3, ~8608=3...(10) HB3 ARG 65 - QG2 VAL 81 lone 6 100 - 6 - HB2 GLU 72 - QG2 VAL 81 lone 6 100 - 6 - HB3 ARG 65 - QG1 VAL 69 poor 6 55 - 10 - ~8617=2, 2159/2.1=1 HB3 LYS 26 - QG1 VAL 69 lone 5 55 - 9 - ~8609=1 HG2 PRO 43 - QG1 VAL 69 lone 4 53 - 8 - 1520/2.1=1 HB3 ARG 25 - QG1 VAL 69 lone 3 38 - 7 - HB3 PRO 43 - QG1 VAL 69 lone 3 38 - 7 - HB3 MET 27 - QG2 VAL 81 lone 2 71 - 3 - HB2 GLU 72 - QG1 VAL 69 lone 2 55 - 4 - 4.6/8117=2 HG3 GLU 13 - QG1 VAL 69 lone 2 44 - 5 - HB3 GLU 40 - QG1 VAL 69 lone 2 45 - 4 - HG LEU 41 - QG1 VAL 69 lone 2 47 - 3 - Peak 9012 from cnoeabs.peaks (2.06, 0.96, 20.57 ppm; 4.72 A): 3 out of 13 assignments used, quality = 0.96: HB2 LYS 80 + QG1 VAL 81 OK 74 97 - 76 - 2645/4.0=15, 8877=13...(22) HG3 GLU 56 + QG1 VAL 81 OK 69 89 - 77 - 8320/2.1=20, ~8321=13...(25) HG2 PRO 43 + QG1 VAL 81 OK 55 100 - 56 - 2.3/8891=11, ~2730=9...(24) HB3 PRO 43 - QG1 VAL 81 OK 45 87 - 52 - 3.0/8891=10, ~2730=8...(25) HB3 GLU 40 - QG1 VAL 81 OK 23 85 - 27 - 1359/4.0=7, 4.0/2737=6...(5) HG3 GLU 13 - QG1 VAL 81 OK 19 93 - 21 - 4.1/8892=6, 3.0/8895=3...(5) HB3 LYS 26 - QG1 VAL 81 OK 19 99 - 19 - 2.9/8899=3, 2.9/8899=3...(6) HG LEU 41 - QG1 VAL 81 OK 15 89 - 17 - ~7978=2, 3.0/8895=2...(5) HB2 GLU 72 - QG1 VAL 81 OK 14 99 - 14 - 2.9/8889=3, 4.6/8117=2...(4) HB3 ARG 25 - QG1 VAL 81 OK 13 73 - 18 - 2.9/8897=2, 2.9/8897=2...(6) HB3 GLU 13 - QG1 VAL 81 OK 13 60 - 22 - 3.0/8892=7, ~8903=4...(4) HB3 ARG 65 - QG1 VAL 81 OK 12 100 - 12 - 7140/4.0=1, 9011/2.1=1 HB3 MET 27 - QG1 VAL 81 poor 7 63 - 12 - 4.3/7581=3, 1.8/8895=1 Peak 9015 from cnoeabs.peaks (1.64, 3.94, 60.14 ppm; 4.92 A): 15 out of 36 assignments used, quality = 0.94: HG LEU 20 + HA ARG 16 OK 31 65 - 48 - 2.1/7446=8, ~7300=7...(16) HB3 LYS 37 + HA GLU 72 OK 24 81 - 29 - 3.0/1217=4, 3.0/1228=4...(14) HB3 LYS 37 + HA ARG 16 OK 22 68 - 32 - 4.1/6485=4, 3.0/1217=3...(15) HB2 LYS 37 + HA GLU 72 OK 21 73 - 29 - 3.0/1217=4, 3.0/1228=4...(14) HB2 LYS 37 + HA ARG 16 OK 19 61 - 32 - 4.1/6485=4, 3.0/1217=3...(15) HB3 MET 76 + HA ARG 16 OK 17 79 - 21 - 4.0/7052=6, 3.0/8715=2...(8) HD3 LYS 84 + HA ARG 16 OK 16 72 - 23 - 7296/4.0=3, ~212=3...(7) HG12 ILE 38 + HA ARG 16 OK 16 61 - 26 - 1.8/8718=4, 4.6/6485=4...(10) HD2 LYS 84 + HA ARG 16 OK 16 70 - 22 - 7296/4.0=3, ~212=3...(7) HB2 LYS 51 + HA ARG 16 OK 14 88 - 16 - 4.0/6643=3, 4.4/6662=3...(4) HG12 ILE 22 + HA ARG 16 OK 13 76 - 17 - ~7300=3, ~7299=3...(4) HG LEU 20 + HA GLU 72 OK 13 78 - 16 - 2.1/7446=3, 5.3/6154=3...(5) HG3 ARG 66 + HA GLU 72 OK 12 93 - 13 - 8548/3.9=2, 4.9/7316=1 HG2 ARG 66 + HA GLU 72 OK 12 90 - 13 - 8548/3.9=2, 4.9/7316=1 QB ALA 77 + HA ARG 16 OK 12 61 - 19 - 3.6/2404=7, 8814/3.0=2...(5) HB2 LYS 51 - HA GLU 72 lone 9 99 - 9 - 4.0/6643=2, 4.4/6662=2 QB ALA 77 - HA GLU 72 poor 9 73 - 12 - 3.6/2404=3 HG12 ILE 38 - HA GLU 72 poor 8 73 - 11 - 4.6/6485=2, 1.8/8718=2 HG LEU 62 - HA ARG 16 lone 8 83 - 10 - 2.1/8719=2, 4.3/8716=2 HB3 MET 76 - HA GLU 72 lone 8 92 - 8 - 4.0/7052=3 HG LEU 62 - HA GLU 72 lone 8 96 - 8 - 4.3/8716=2, 2.1/8719=1 HD3 LYS 21 - HA ARG 16 lone 8 77 - 10 - 6.1/6174=1 HD2 LYS 21 - HA ARG 16 lone 8 77 - 10 - 6.1/6174=1 HD3 LYS 84 - HA GLU 72 lone 7 85 - 8 - HD2 LYS 84 - HA GLU 72 lone 7 83 - 8 - HD3 LYS 26 - HA ARG 16 lone 6 63 - 9 - ~212=1, 7296/4.0=1 HD2 LYS 26 - HA ARG 16 lone 6 61 - 9 - ~212=1, 7296/4.0=1 HD2 LYS 21 - HA GLU 72 lone 6 90 - 6 - HD3 LYS 21 - HA GLU 72 lone 6 90 - 6 - HG12 ILE 22 - HA GLU 72 lone 5 89 - 5 - HG3 ARG 66 - HA ARG 16 lone 5 81 - 6 - HG2 ARG 66 - HA ARG 16 lone 4 77 - 6 - HD3 LYS 26 - HA GLU 72 lone 4 76 - 5 - HD2 LYS 26 - HA GLU 72 lone 4 73 - 5 - HG3 ARG 31 - HA GLU 72 lone 4 76 - 5 - 3.9/8716=1 HG3 ARG 31 - HA ARG 16 lone 3 63 - 5 - Peak 9016 from cnoeabs.peaks (0.89, 2.22, 30.46 ppm; 4.63 A): 3 out of 14 assignments used, quality = 0.95: QD1 ILE 19 + HB2 ARG 16 OK 84 100 - 84 - 3.2/7387=11, 7391=11...(41) QD1 ILE 33 + HB2 ARG 16 OK 54 85 - 64 - ~211=5, 2.1/201=5...(29) QD1 ILE 19 + HB VAL 50 OK 39 62 - 63 - 7373/4.4=11, 3.2/7387=9...(18) QG1 VAL 78 - HB2 ARG 16 OK 34 85 - 39 - 4.0/7095=4, 4.3/7107=4...(15) QG1 VAL 78 - HB VAL 50 OK 30 46 - 64 - 2600/3.0=9, ~2606=7...(19) QD1 LEU 41 - HB2 ARG 16 OK 29 99 - 29 - 7984=7, 8719/3.0=3...(9) QD2 LEU 41 - HB2 ARG 16 OK 22 85 - 26 - 2.1/7984=6, 8719/3.0=2...(7) QD1 ILE 33 - HB VAL 50 OK 12 46 - 26 - 8190/4.4=2, 8172/3.9=2...(12) QD1 LEU 41 - HB VAL 50 OK 12 59 - 20 - 7984=4, 8190/4.4=3...(5) QD1 LEU 62 - HB2 ARG 16 lone 8 100 - 8 - 8719/3.0=1 QD2 LEU 41 - HB VAL 50 poor 7 46 - 15 - 2.1/7984=4, 8190/4.4=1...(4) QD2 LEU 62 - HB2 ARG 16 lone 6 78 - 8 - 6116/4.3=1 QD1 LEU 62 - HB VAL 50 lone 6 62 - 9 - 8190/4.4=2, 8172/3.9=1 QD2 LEU 62 - HB VAL 50 lone 4 42 - 9 - 8458/4.4=3, 8172/3.9=1 Peak 9017 from cnoeabs.peaks (1.73, 7.16, 120.71 ppm; 6.50 A): 5 out of 7 assignments used, quality = 0.83: HB ILE 22 + HD2 HIS 23 OK 69 100 - 69 - 6226/6.0=23, 2.1/7480=14...(10) HB3 LEU 62 + HD2 HIS 23 OK 14 100 - 14 - 6226/6.0=3, 7511/4.0=1...(4) HB2 LEU 62 + HD2 HIS 23 OK 14 99 - 14 - 6226/6.0=3, 9058/7379=1...(4) HB2 MET 76 + HD2 HIS 23 OK 14 89 - 15 - 6226/6.0=3, 4.2/8792=2...(5) HB3 LEU 41 + HD2 HIS 23 OK 13 98 - 13 - 6226/6.0=4, 7511/4.0=1 HB2 MET 42 - HD2 HIS 23 poor 10 83 - 12 - 4.3/7993=3, 6226/6.0=1 HG2 ARG 31 - HD2 HIS 23 lone 6 68 - 8 - Peak 9018 from cnoeabs.peaks (8.15, 7.16, 120.71 ppm; 6.50 A): 2 out of 6 assignments used, quality = 0.99: H HIS 23 + HD2 HIS 23 OK 98 98 - 100 - 6.0=100 H SER 24 + HD2 HIS 23 OK 62 85 - 74 - 3.6/588=22, 6245/4.0=20...(12) H ALA 39 - HD2 HIS 23 OK 17 81 - 21 - 4.3/7863=4, 584/4.9=2...(7) H VAL 53 - HD2 HIS 23 OK 15 81 - 18 - 4.0/8247=3, 4.0/8254=3...(4) H ALA 15 - HD2 HIS 23 OK 10 97 - 10 - 584/4.9=1 HE22 GLN 71 - HD2 HIS 23 poor 9 60 - 14 - 5.4/8662=2, 6.7/8663=2 Peak 9019 from cnoeabs.peaks (4.80, 4.12, 69.70 ppm; 3.74 A): 2 out of 3 assignments used, quality = 0.56: HA THR 70 + HB THR 30 OK 46 97 - 48 - 3.6/7677=15, 9013/3.9=12...(10) HA ASN 34 + HB THR 30 OK 18 93 - 19 - 9013/3.9=12, ~7763=2...(5) HA HIS 4 - HB THR 30 lone 1 63 - 1 - Peak 9020 from cnoeabs.peaks (0.67, 1.28, 21.66 ppm; 6.50 A): 1 out of 2 assignments used, quality = 0.97: QG2 ILE 33 + QG2 THR 30 OK 97 99 - 98 - ~7656=29, 3.2/7665=26...(26) QG2 ILE 33 - QG2 THR 70 OK 41 83 - 49 - 3.2/7665=11, 3.3/7654=7...(12) Peak 9022 from cnoeabs.peaks (2.19, 1.54, 27.23 ppm; 5.06 A): 6 out of 28 assignments used, quality = 0.96: HB3 LEU 17 + HG2 ARG 36 OK 50 65 - 77 - ~7824=15, ~7825=15...(17) HB3 LEU 17 + HG3 ARG 36 OK 50 65 - 77 - ~7824=15, ~7825=15...(17) HB2 GLU 40 + HG3 ARG 65 OK 39 85 - 46 - 3.0/7951=8, 3.0/7953=6...(17) HG2 GLU 40 + HG3 ARG 65 OK 38 85 - 45 - 1.8/7951=9, 7953=8...(11) HB2 GLU 40 + HG2 ARG 65 OK 38 83 - 46 - 3.0/7951=8, 3.0/7953=6...(17) HG2 GLU 40 + HG2 ARG 65 OK 37 83 - 45 - 1.8/7951=9, 7953=8...(11) HG2 GLU 40 - HG3 ARG 36 OK 37 98 - 38 - 1.8/7951=9, 7953=8...(6) HG2 GLU 40 - HG2 ARG 36 OK 37 98 - 38 - 1.8/7951=9, 7953=8...(6) HB2 GLU 40 - HG3 ARG 36 OK 37 98 - 37 - 3.0/7951=8, 3.0/7953=6...(8) HB2 GLU 40 - HG2 ARG 36 OK 37 98 - 37 - 3.0/7951=8, 3.0/7953=6...(8) HB3 LEU 17 - HG3 ARG 65 poor 8 52 - 15 - 3.1/9054=3, ~9054=2...(7) HB3 LEU 17 - HG2 ARG 65 poor 8 51 - 15 - 3.1/9054=3, ~9054=2...(7) HG2 GLU 72 - HG3 ARG 65 lone 6 75 - 8 - ~2430=1, 2423/2.9=1 HG2 GLU 72 - HG2 ARG 65 lone 6 74 - 8 - ~2430=1, 2423/2.9=1 HB VAL 50 - HG3 ARG 36 lone 4 65 - 6 - ~8157=2 HB VAL 50 - HG2 ARG 36 lone 4 65 - 6 - ~8157=2 HG2 GLU 72 - HG3 ARG 36 lone 3 90 - 3 - HG2 GLU 72 - HG2 ARG 36 lone 3 90 - 3 - HG2 GLU 49 - HG3 ARG 36 lone 3 100 - 3 - HG2 GLU 49 - HG2 ARG 36 lone 3 100 - 3 - HB2 ARG 16 - HG3 ARG 36 lone 3 60 - 4 - HB2 ARG 16 - HG2 ARG 36 lone 3 60 - 4 - HG2 GLU 49 - HG3 ARG 65 lone 2 88 - 2 - HG2 GLU 49 - HG2 ARG 65 lone 2 86 - 2 - HB VAL 50 - HG3 ARG 65 lone 2 52 - 3 - HB VAL 50 - HG2 ARG 65 lone 1 51 - 3 - HB2 ARG 16 - HG3 ARG 65 lone 1 48 - 3 - HB2 ARG 16 - HG2 ARG 65 lone 1 46 - 3 - Peak 9023 from cnoeabs.peaks (2.42, 1.54, 27.23 ppm; 5.04 A): 8 out of 12 assignments used, quality = 0.95: HG3 GLU 40 + HG3 ARG 65 OK 40 86 - 46 - 7951=11, 7951/1.8=9...(12) HG3 GLU 40 + HG2 ARG 65 OK 39 85 - 46 - 7951=10, 7951/1.8=9...(12) HG3 GLU 40 + HG2 ARG 36 OK 39 99 - 39 - 7951=10, 7951/1.8=9...(7) HG3 GLU 40 + HG3 ARG 36 OK 39 99 - 39 - 7951=10, 7951/1.8=9...(7) HB2 GLU 64 + HG3 ARG 36 OK 23 76 - 30 - 2110/3.8=7, 4.4/6887=5...(9) HB2 GLU 64 + HG2 ARG 36 OK 23 76 - 30 - 2110/3.8=7, 4.4/6887=5...(9) HB2 GLU 64 + HG3 ARG 65 OK 19 61 - 31 - 4.4/6887=10, 8506/4.8=7...(7) HB2 GLU 64 + HG2 ARG 65 OK 19 60 - 31 - 4.4/6887=10, 8506/4.8=7...(7) HG CYS 54 - HG3 ARG 36 lone 2 73 - 3 - HG CYS 54 - HG2 ARG 36 lone 2 73 - 3 - HG CYS 54 - HG3 ARG 65 lone 2 59 - 3 - HG CYS 54 - HG2 ARG 65 lone 2 58 - 3 - Peak 9024 from cnoeabs.peaks (1.45, 2.20, 37.63 ppm; 6.50 A): 2 out of 7 assignments used, quality = 0.95: QB ALA 45 + HG2 GLU 49 OK 88 99 - 89 - 3.6/9025=35, ~8132=29...(14) HB3 ARG 16 + HG2 GLU 49 OK 61 100 - 62 - 8125/3.0=12, 8121/4.0=10...(20) HG3 LYS 80 - HG2 GLU 49 OK 27 100 - 27 - ~8129=8, 8125/3.0=4...(6) QB ALA 39 - HG2 GLU 49 OK 24 92 - 26 - 8121/4.0=4, 8125/3.0=4...(8) QB ALA 79 - HG2 GLU 49 OK 24 93 - 25 - 8869/3.0=5, 8121/4.0=4...(6) HG3 LYS 84 - HG2 GLU 49 OK 21 76 - 28 - 8127/3.0=3, 8125/3.0=3...(10) HG2 LYS 84 - HG2 GLU 49 OK 21 76 - 28 - 8127/3.0=3, 8125/3.0=3...(10) Peak 9025 from cnoeabs.peaks (9.31, 2.20, 37.63 ppm; 6.50 A): 1 out of 1 assignment used, quality = 0.80: H SER 46 + HG2 GLU 49 OK 80 93 - 86 - 8138/3.0=49, 8139/3.0=36...(7) Peak 9026 from cnoeabs.peaks (9.33, 2.27, 37.63 ppm; 6.50 A): 1 out of 1 assignment used, quality = 0.88: H SER 46 + HG3 GLU 49 OK 88 99 - 89 - 8138/3.0=39, 8139/3.0=37...(9) Peak 9027 from cnoeabs.peaks (3.18, 4.01, 55.41 ppm; 6.50 A): 4 out of 6 assignments used, quality = 0.96: HD2 ARG 66 + HA ALA 61 OK 77 97 - 79 - 1.8/9028=30, 2.9/8518=14...(14) HD3 ARG 63 + HA ALA 61 OK 51 97 - 53 - 5.5/8431=13, ~6813=13...(12) HD3 ARG 31 + HA ALA 61 OK 41 99 - 41 - 6.0/8431=8, 3.5/8443=5...(16) HD2 ARG 31 + HA ALA 61 OK 38 93 - 41 - 6.0/8431=8, 3.5/8443=5...(16) HD3 ARG 65 - HA ALA 61 OK 27 98 - 28 - 6.2/8529=7, ~8437=5...(8) HB2 HIS 3 - HA ALA 61 OK 14 100 - 13 - 1.8/8451=3, ~6813=3, ~8434=2 Peak 9028 from cnoeabs.peaks (3.34, 4.01, 55.41 ppm; 6.50 A): 2 out of 5 assignments used, quality = 0.78: HD3 ARG 66 + HA ALA 61 OK 74 100 - 74 - 2.9/8518=14, 5.9/8430=13...(13) HB2 ASN 12 + HA ALA 61 OK 15 85 - 17 - ~8435=6, ~6812=5 HB3 CYS 54 - HA ALA 61 lone 10 97 - 10 - ~8450=3, ~8436=2 HB2 HIS 23 - HA ALA 61 lone 3 73 - 5 - HB3 HIS 23 - HA ALA 61 lone 3 73 - 5 - Peak 9029 from cnoeabs.peaks (8.26, 1.39, 18.35 ppm; 4.18 A): 2 out of 6 assignments used, quality = 0.60: H ARG 36 + QB ALA 61 OK 39 97 - 40 - 6456/2.9=8, 4.6/8428=5...(15) H VAL 67 + QB ALA 61 OK 35 93 - 37 - 4.6/8540=7, 8561=6...(8) H VAL 67 - QB ALA 48 poor 6 48 - 12 - 4.6/8540=2, 4.6/8596=2...(6) H HIS 4 - QB ALA 61 lone 4 97 - 4 - H ARG 36 - QB ALA 48 lone 3 52 - 5 - H HIS 4 - QB ALA 48 lone 1 52 - 2 - Peak 9030 from cnoeabs.peaks (7.26, 3.89, 62.97 ppm; 5.90 A): 1 out of 5 assignments used, quality = 0.96: HD22 ASN 28 + HA VAL 67 OK 96 99 - 96 - 7595/3.2=46, ~7592=33...(13) H ILE 33 - HA VAL 67 OK 24 100 - 24 - 9031/3.0=7, 9035/3.2=6...(5) QE PHE 74 - HA VAL 67 OK 14 73 - 19 - 9033/3.2=6, 9031/3.0=4...(4) HE ARG 63 - HA VAL 67 lone 10 99 - 9 - 9031/3.0=2, 9035/3.2=2 H ALA 79 - HA VAL 67 lone 3 71 - 4 - Peak 9031 from cnoeabs.peaks (7.26, 1.90, 32.10 ppm; 5.26 A): 1 out of 5 assignments used, quality = 0.97: HD22 ASN 28 + HB VAL 67 OK 97 100 - 97 - 7595/2.1=48, 9033/2.1=34...(14) H ILE 33 - HB VAL 67 OK 28 100 - 28 - 9035/2.1=6, 9033/2.1=6...(8) QE PHE 74 - HB VAL 67 OK 16 87 - 18 - 9033/2.1=6, 9035/2.1=4...(4) HE ARG 63 - HB VAL 67 lone 8 96 - 8 - 9035/2.1=2, 9030/3.0=2 HE ARG 16 - HB VAL 67 lone 3 57 - 5 - Peak 9032 from cnoeabs.peaks (6.82, 1.90, 32.10 ppm; 5.44 A): 2 out of 4 assignments used, quality = 0.98: HD21 ASN 28 + HB VAL 67 OK 95 97 - 98 - 7592/2.1=42, ~7595=39...(15) HD2 HIS 68 + HB VAL 67 OK 57 95 - 61 - 4.7/8578=27, 6.0/2276=17...(6) HD21 ASN 12 - HB VAL 67 OK 24 87 - 28 - 4.4/8569=10, 9034/2.1=6...(6) HE21 GLN 83 - HB VAL 67 OK 19 90 - 20 - 6.4/2276=5, 9036/2.1=4...(6) Peak 9033 from cnoeabs.peaks (7.26, 0.59, 20.57 ppm; 3.97 A): 3 out of 5 assignments used, quality = 0.92: HD22 ASN 28 + QG1 VAL 67 OK 89 100 - 89 - 7596=34, 7595/2.1=33...(12) QE PHE 74 + QG1 VAL 67 OK 17 87 - 20 - 4.4/8753=5, 9035/2.1=3...(8) H ILE 33 + QG1 VAL 67 OK 16 100 - 15 - 9031/2.1=4, 9035/2.1=4...(4) HE ARG 63 - QG1 VAL 67 lone 5 96 - 5 - 9035/2.1=1, 9031/2.1=1 HE ARG 16 - QG1 VAL 67 lone 1 57 - 2 - Peak 9034 from cnoeabs.peaks (6.82, 0.59, 20.57 ppm; 4.06 A): 4 out of 4 assignments used, quality = 0.94: HD21 ASN 28 + QG1 VAL 67 OK 87 97 - 90 - 7593=31, 1.7/7596=30...(13) HD2 HIS 68 + QG1 VAL 67 OK 39 95 - 41 - 4.7/8577=16, 6.0/6926=8...(6) HD21 ASN 12 + QG1 VAL 67 OK 18 87 - 21 - 3.5/8574=6, 4.4/8570=5...(6) HE21 GLN 83 + QG1 VAL 67 OK 12 90 - 13 - 7592/2.1=3, 7593=2...(5) Peak 9035 from cnoeabs.peaks (7.26, 0.80, 20.29 ppm; 4.77 A): 1 out of 5 assignments used, quality = 0.96: HD22 ASN 28 + QG2 VAL 67 OK 96 100 - 96 - 7595=50, 1.7/7592=41...(14) H ILE 33 - QG2 VAL 67 OK 19 100 - 19 - 9031/2.1=6, 9033/2.1=6...(5) QE PHE 74 - QG2 VAL 67 OK 13 87 - 15 - 9033/2.1=6, 9031/2.1=3...(5) HE ARG 63 - QG2 VAL 67 lone 7 96 - 7 - 9033/2.1=2, 9031/2.1=2 HE ARG 16 - QG2 VAL 67 lone 2 57 - 3 - Peak 9036 from cnoeabs.peaks (6.83, 0.80, 20.29 ppm; 4.89 A): 2 out of 4 assignments used, quality = 0.98: HD21 ASN 28 + QG2 VAL 67 OK 95 99 - 97 - 1.7/7595=47, 7592=45...(15) HD2 HIS 68 + QG2 VAL 67 OK 51 90 - 57 - 6.0/6927=22, 4.7/8579=18...(7) HD21 ASN 12 - QG2 VAL 67 OK 18 81 - 22 - 4.4/8571=8, 9034/2.1=5...(4) HE21 GLN 83 - QG2 VAL 67 OK 16 85 - 18 - 7592=4, 6.4/2288=4...(5) Peak 9037 from cnoeabs.peaks (7.96, 0.59, 20.57 ppm; 4.81 A): 0 out of 2 assignments used, low quality = 0.33: H TYR 60 - QG1 VAL 67 OK 33 85 - 39 - 9038/2.1=18, 6785/3.2=8...(6) H THR 55 - QG1 VAL 67 lone 5 85 - 6 - 6711/3.2=1 Peak 9038 from cnoeabs.peaks (7.98, 0.80, 20.29 ppm; 6.05 A): 1 out of 3 assignments used, quality = 0.52: H TYR 60 + QG2 VAL 67 OK 52 100 - 53 - 9037/2.1=36, 6785/3.2=12...(4) H GLY 44 - QG2 VAL 67 lone 6 85 - 7 - 4.1/2285=1 H ALA 77 - QG2 VAL 67 lone 4 78 - 5 - ~8819=1 Peak 9039 from cnoeabs.peaks (7.84, 0.80, 20.29 ppm; 6.39 A): 0 out of 3 assignments used, low quality = 0.19: H ASP 73 - QG2 VAL 67 OK 19 97 - 20 - 4.7/2288=5, 4.0/8572=5...(5) H GLU 49 - QG2 VAL 67 lone 9 97 - 9 - 7014/4.3=2, 3.6/8114=1 H SER 86 - QG2 VAL 67 lone 3 87 - 4 - Peak 9040 from cnoeabs.peaks (4.58, 3.89, 62.97 ppm; 5.09 A): 3 out of 3 assignments used, quality = 0.97: HA ARG 66 + HA VAL 67 OK 89 100 - 89 - 2210/3.0=38, ~6907=22...(12) HA MET 82 + HA VAL 67 OK 49 99 - 49 - 8581/3.6=11, 8569/3.0=11...(8) HA ASN 12 + HA VAL 67 OK 49 100 - 49 - 8569/3.0=11, 8571/3.2=11...(8) Peak 9041 from cnoeabs.peaks (9.21, 2.35, 27.83 ppm; 5.82 A): 1 out of 1 assignment used, quality = 0.95: H ASN 34 + HB3 GLN 71 OK 95 100 - 95 - 3.6/7721=43, 7765=43...(10) Peak 9042 from cnoeabs.peaks (9.21, 1.88, 27.83 ppm; 6.17 A): 1 out of 1 assignment used, quality = 0.88: H ASN 34 + HB2 GLN 71 OK 88 100 - 88 - 9041/1.8=45, 7756/4.6=41...(12) Peak 9043 from cnoeabs.peaks (0.42, 7.15, 131.36 ppm; 6.50 A): 2 out of 2 assignments used, quality = 0.97: QB ALA 57 + QD PHE 74 OK 95 100 - 95 - 8748/4.5=42, 8754/2.4=31...(22) QG2 ILE 22 + QD PHE 74 OK 43 57 - 76 - 8754/2.4=15, 8761/2.2=13...(18) Peak 9045 from cnoeabs.peaks (1.06, 2.00, 42.36 ppm; 6.50 A): 3 out of 3 assignments used, quality = 1.00: HB2 LEU 35 + HB2 LEU 20 OK 99 100 - 99 - 3.1/7432=46, ~7436=41...(29) QG2 VAL 50 + HB2 LEU 20 OK 84 99 - 85 - 9046/1.8=16, 8156=15...(24) QD2 LEU 29 + HB2 LEU 20 OK 46 76 - 60 - 7643/7432=15, 9046/1.8=9...(21) Peak 9046 from cnoeabs.peaks (1.06, 1.37, 42.36 ppm; 6.50 A): 3 out of 3 assignments used, quality = 1.00: HB2 LEU 35 + HB3 LEU 20 OK 99 100 - 99 - 3.1/7436=49, ~7432=37...(30) QG2 VAL 50 + HB3 LEU 20 OK 85 99 - 86 - 9045/1.8=16, ~8164=12...(27) QD2 LEU 29 + HB3 LEU 20 OK 47 76 - 62 - 7643/7436=17, 9045/1.8=8...(22) Peak 9047 from cnoeabs.peaks (1.58, 1.37, 42.36 ppm; 6.50 A): 5 out of 8 assignments used, quality = 1.00: HB3 LEU 35 + HB3 LEU 20 OK 100 100 - 100 - 3.1/7436=49, ~7432=37...(35) HD2 LYS 37 + HB3 LEU 20 OK 90 99 - 91 - 3.0/1265=15, 5.7/6473=13...(36) HG3 LYS 21 + HB3 LEU 20 OK 89 97 - 91 - ~7462=22, 4.7/6181=16...(49) HB3 LEU 29 + HB3 LEU 20 OK 54 96 - 57 - 3.1/9046=7, 3.1/7435=6...(22) HD3 LYS 37 + HB3 LEU 20 OK 53 60 - 88 - 3.0/1265=15, 5.7/6473=13...(32) HD2 LYS 80 - HB3 LEU 20 OK 24 71 - 33 - 3.0/9049=3, 8970/3.1=3...(15) HG2 ARG 65 - HB3 LEU 20 OK 14 71 - 19 - 4.8/396=7, 8970/3.1=1...(6) HG3 ARG 65 - HB3 LEU 20 OK 13 68 - 19 - 4.8/396=7, 8970/3.1=1...(6) Peak 9048 from cnoeabs.peaks (1.59, 2.00, 42.36 ppm; 6.50 A): 6 out of 6 assignments used, quality = 1.00: HB3 LEU 35 + HB2 LEU 20 OK 98 99 - 99 - 3.1/7432=46, ~7436=41...(29) HG3 LYS 21 + HB2 LEU 20 OK 92 100 - 92 - ~7462=22, 477/4.4=16...(52) HD2 LYS 37 + HB2 LEU 20 OK 87 100 - 87 - ~1265=13, 3.0/390=12...(34) HD3 LYS 37 + HB2 LEU 20 OK 68 81 - 85 - ~1265=13, 3.0/390=12...(32) HG12 ILE 38 + HB2 LEU 20 OK 57 60 - 94 - ~7434=18, 2.1/7431=17...(36) HB3 LEU 29 + HB2 LEU 20 OK 55 100 - 55 - 3.1/9045=7, ~9046=6...(21) Peak 9049 from cnoeabs.peaks (1.43, 1.37, 42.36 ppm; 6.50 A): 3 out of 8 assignments used, quality = 0.99: HG LEU 35 + HB3 LEU 20 OK 93 93 - 100 - 2.1/7436=50, ~7432=42...(32) QB ALA 39 + HB3 LEU 20 OK 84 99 - 85 - ~7420=24, ~7410=19...(21) HB3 ARG 16 + HB3 LEU 20 OK 49 81 - 60 - 7300/3.1=13, ~7422=8...(18) HG3 LYS 80 - HB3 LEU 20 OK 28 87 - 32 - 7443/3.1=3, ~423=3...(15) HG2 LYS 84 - HB3 LEU 20 OK 27 100 - 26 - 4.9/396=4, 9050/4.0=3...(7) HG3 LYS 84 - HB3 LEU 20 OK 27 100 - 26 - 4.9/396=4, 9050/4.0=3...(7) HG3 LYS 26 - HB3 LEU 20 poor 7 65 - 11 - 9050/4.0=1, 1103/7436=1 HG2 LYS 26 - HB3 LEU 20 poor 7 65 - 11 - 9050/4.0=1, 1103/7436=1 Peak 9051 from cnoeabs.peaks (1.43, 0.76, 24.99 ppm; 6.50 A): 3 out of 24 assignments used, quality = 1.00: HG LEU 35 + QD2 LEU 20 OK 93 93 - 99 - ~7439=47, ~7436=39...(33) QB ALA 39 + QD2 LEU 20 OK 86 99 - 86 - ~7420=27, ~7410=23...(22) HB3 ARG 16 + QD2 LEU 20 OK 53 81 - 67 - 7300/2.1=14, ~7422=9...(21) HG3 LYS 80 - QD2 LEU 20 OK 28 87 - 32 - 9049/3.1=3, ~7423=3...(12) HG3 LYS 84 - QD2 LEU 20 OK 27 100 - 27 - 9050/4.7=3, 9049/3.1=3...(7) HG2 LYS 84 - QD2 LEU 20 OK 27 100 - 27 - 9050/4.7=3, 9049/3.1=3...(7) QB ALA 39 - HG3 LYS 51 OK 22 64 - 34 - 2.9/6510=4, ~6510=4...(9) QB ALA 39 - HG2 LYS 51 OK 22 64 - 34 - 2.9/6510=4, ~6510=4...(9) HG LEU 35 - HG2 LYS 51 OK 16 57 - 28 - 2.1/7438=6, ~7438=6...(8) HG LEU 35 - HG3 LYS 51 OK 16 57 - 28 - 2.1/7438=6, ~7438=6...(8) HB3 ARG 16 - HG2 LYS 51 OK 12 47 - 25 - 7300/1.8=2, 8229/8233=2...(9) HB3 ARG 16 - HG3 LYS 51 OK 12 47 - 25 - 8229/8233=2, 7300=1...(9) HG2 LYS 84 - HG3 LYS 51 poor 8 67 - 12 - HG3 LYS 84 - HG3 LYS 51 poor 8 67 - 12 - HG2 LYS 84 - HG2 LYS 51 poor 8 67 - 12 - HG3 LYS 84 - HG2 LYS 51 poor 8 67 - 12 - HG3 LYS 26 - QD2 LEU 20 poor 7 65 - 11 - 9050/4.7=1 HG2 LYS 26 - QD2 LEU 20 poor 7 65 - 11 - 9050/4.7=1 HG3 LYS 80 - HG3 LYS 51 lone 4 52 - 8 - HG3 LYS 80 - HG2 LYS 51 lone 4 52 - 8 - HG3 LYS 26 - HG3 LYS 51 lone 2 36 - 6 - HG2 LYS 26 - HG3 LYS 51 lone 2 36 - 6 - HG2 LYS 26 - HG2 LYS 51 lone 2 37 - 6 - HG3 LYS 26 - HG2 LYS 51 lone 2 37 - 6 - Peak 9052 from cnoeabs.peaks (3.08, 0.85, 25.87 ppm; 6.50 A): 3 out of 4 assignments used, quality = 0.94: HD2 ARG 36 + QD2 LEU 17 OK 90 97 - 93 - 1.8/7825=39, 7824=37...(13) HD2 ARG 63 + QD2 LEU 17 OK 32 95 - 34 - 1.8/9053=5, 3.0/7325=5...(10) HB3 TYR 60 + QD2 LEU 17 OK 18 68 - 26 - 4.7/7345=7, 2.5/7345=6...(5) HB3 HIS 3 - QD2 LEU 17 lone 3 60 - 4 - Peak 9053 from cnoeabs.peaks (3.21, 0.85, 25.87 ppm; 6.50 A): 1 out of 9 assignments used, quality = 0.94: HD3 ARG 36 + QD2 LEU 17 OK 94 100 - 94 - 1.8/7824=39, 7825=39...(13) HD3 ARG 63 - QD2 LEU 17 OK 26 81 - 32 - 1.8/9052=10, 3.0/7325=5...(9) HD2 ARG 65 - QD2 LEU 17 OK 26 90 - 29 - 3.0/9054=5, 3.0/9054=4...(9) HD3 ARG 65 - QD2 LEU 17 OK 21 76 - 28 - 3.0/9054=5, 3.0/9054=4...(9) HD2 ARG 25 - QD2 LEU 17 poor 10 92 - 11 - 682/4.5=2 HD3 ARG 25 - QD2 LEU 17 poor 10 92 - 11 - 682/4.5=2 HD2 ARG 31 - QD2 LEU 17 lone 6 87 - 7 - HD2 ARG 66 - QD2 LEU 17 lone 5 78 - 7 - HD3 ARG 31 - QD2 LEU 17 lone 5 68 - 7 - Peak 9054 from cnoeabs.peaks (1.55, 0.85, 25.87 ppm; 6.50 A): 2 out of 5 assignments used, quality = 1.00: HG3 ARG 36 + QD2 LEU 17 OK 96 99 - 96 - 3.0/7824=37, 3.0/7825=37...(18) HG2 ARG 36 + QD2 LEU 17 OK 96 99 - 96 - 3.0/7824=37, 3.0/7825=37...(18) HG3 ARG 65 - QD2 LEU 17 OK 36 97 - 37 - 3.0/9053=5, 3.0/9053=4...(14) HG2 ARG 65 - QD2 LEU 17 OK 35 97 - 36 - 3.0/9053=5, 3.0/9053=4...(14) HD2 LYS 80 - QD2 LEU 17 OK 29 97 - 29 - 3.0/7341=4, 3.0/7341=4...(9) Peak 9055 from cnoeabs.peaks (4.82, 0.07, 20.80 ppm; 6.50 A): 2 out of 2 assignments used, quality = 0.86: HA ASN 34 + QD2 LEU 35 OK 84 100 - 84 - 3.6/6437=48, 4.8/1070=47...(4) HA THR 70 + QD2 LEU 35 OK 12 63 - 18 - 6428/4.7=4, ~7785=3...(5) Peak 9056 from cnoeabs.peaks (0.69, 0.60, 25.39 ppm; 6.50 A): 1 out of 1 assignment used, quality = 0.91: QG2 ILE 33 + QD1 LEU 35 OK 91 92 - 99 - 7781/2.1=49, 7743/2.1=46...(28) Peak 9057 from cnoeabs.peaks (0.69, 0.07, 20.80 ppm; 6.50 A): 1 out of 1 assignment used, quality = 0.95: QG2 ILE 33 + QD2 LEU 35 OK 95 96 - 100 - 7781/2.1=50, 7743=48...(29) Peak 9058 from cnoeabs.peaks (1.73, 1.00, 18.62 ppm; 4.64 A): 3 out of 7 assignments used, quality = 0.94: HB ILE 22 + QG2 ILE 19 OK 85 100 - 85 - 543/3.2=15, 549=12...(28) HB3 LEU 62 + QG2 ILE 19 OK 37 99 - 37 - 4.0/8485=4, 333/3.2=4...(13) HB2 LEU 62 + QG2 ILE 19 OK 36 99 - 37 - 4.0/8485=4, 3.1/349=4...(13) HB3 LEU 41 - QG2 ILE 19 OK 28 97 - 29 - 3.1/349=4, ~7978=3...(9) HB2 MET 76 - QG2 ILE 19 OK 20 92 - 21 - 3.0/7384=7, 1.8/7402=3...(4) HB2 MET 42 - QG2 ILE 19 poor 9 87 - 10 - 8039/3.2=1 HG2 ARG 31 - QG2 ILE 19 lone 5 73 - 6 - Average quality of peak assignments : 0.931 Average number of used assignments : 2.888 Average rank of reference assignment: 1.098 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Peaks: selected : 5538 in nnoeabs.peaks : 1423 in cnoeabs.peaks : 4115 assigned : 5505 unassigned : 33 without assignment possibility : 10 with violation below 0.5 A : 23 with violation between 0.5 and 3.0 A : 0 with violation above 3.0 A : 0 in nnoeabs.peaks : 12 in cnoeabs.peaks : 21 with diagonal assignment : 561 Cross peaks: with off-diagonal assignment : 4944 with unique assignment : 1198 with short-range assignment |i-j|<=1: 3506 with medium-range assignment 1<|i-j|<5 : 971 with long-range assignment |i-j|>=5: 467 Comparison with reference assignment: Cross peaks with reference assignment : 3514 with identical reference assignment : 1057 with compatible reference assignment : 3402 with incompatible reference assignment : 7 with additional reference assignment : 3 with additional assignment : 1535